data_PRDCC_000162
# 
_chem_comp.id                                    PRD_000162 
_chem_comp.name                                  Chrysospermin-C 
_chem_comp.formula                               "C91 H142 N22 O23" 
_chem_comp.formula_weight                        1912.235 
_chem_comp.pdbx_release_status                   REF_ONLY 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             ? 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    ? 
_chem_comp.pdbx_initial_date                     ? 
_chem_comp.pdbx_modified_date                    ? 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ? 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   ? 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   ? 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_pcm                              ? 
_chem_comp.pdbx_processing_site                  ? 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_residue_numbering 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_polymer_type 
_chem_comp_atom.pdbx_ref_id 
_chem_comp_atom.pdbx_component_id 
_chem_comp_atom.pdbx_ordinal 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
PRD_000162 C1   C1   C 0 1 N N N -13.218 -2.653 0.197  -16.624 1.505   -5.280 ACE 1  C    polymer 1 1 1   ? ? ? 
PRD_000162 O1   O1   O 0 1 N N N -12.296 -1.935 0.580  -15.887 0.549   -5.403 ACE 1  O    polymer 1 1 2   ? ? ? 
PRD_000162 C2   C2   C 0 1 N N N -14.634 -2.277 0.471  -17.695 1.767   -6.307 ACE 1  CH3  polymer 1 1 3   ? ? ? 
PRD_000162 N1   N1   N 0 1 N N N -13.059 -3.787 -0.469 -16.487 2.330   -4.223 PHE 2  N    polymer 1 1 4   ? ? ? 
PRD_000162 C3   C3   C 0 1 N N S -11.733 -4.278 -0.805 -15.449 2.072   -3.222 PHE 2  CA   polymer 1 1 5   ? ? ? 
PRD_000162 C4   C4   C 0 1 N N N -10.944 -3.230 -1.592 -14.095 2.101   -3.883 PHE 2  C    polymer 1 1 6   ? ? ? 
PRD_000162 O2   O2   O 0 1 N N N -9.740  -3.078 -1.396 -14.003 1.951   -5.083 PHE 2  O    polymer 1 1 7   ? ? ? 
PRD_000162 C5   C5   C 0 1 N N N -11.924 -5.519 -1.679 -15.680 0.698   -2.591 PHE 2  CB   polymer 1 1 8   ? ? ? 
PRD_000162 C6   C6   C 0 1 Y N N -10.640 -6.314 -1.920 -16.978 0.708   -1.826 PHE 2  CG   polymer 1 1 9   ? ? ? 
PRD_000162 C7   C7   C 0 1 Y N N -10.206 -7.204 -0.987 -18.156 0.358   -2.459 PHE 2  CD1  polymer 1 1 10  ? ? ? 
PRD_000162 C8   C8   C 0 1 Y N N -9.931  -6.131 -3.066 -16.990 1.061   -0.489 PHE 2  CD2  polymer 1 1 11  ? ? ? 
PRD_000162 C9   C9   C 0 1 Y N N -9.014  -7.942 -1.210 -19.347 0.367   -1.757 PHE 2  CE1  polymer 1 1 12  ? ? ? 
PRD_000162 C10  C10  C 0 1 Y N N -8.739  -6.870 -3.289 -18.181 1.071   0.212  PHE 2  CE2  polymer 1 1 13  ? ? ? 
PRD_000162 C11  C11  C 0 1 Y N N -8.305  -7.760 -2.357 -19.360 0.726   -0.422 PHE 2  CZ   polymer 1 1 14  ? ? ? 
PRD_000162 N2   N2   N 0 1 N N N -11.637 -2.505 -2.489 -12.987 2.293   -3.141 AIB 3  N    polymer 1 1 15  ? ? ? 
PRD_000162 C12  C12  C 0 1 N N N -11.025 -1.412 -3.245 -11.671 2.321   -3.784 AIB 3  CA   polymer 1 1 16  ? ? ? 
PRD_000162 C13  C13  C 0 1 N N N -10.429 -0.362 -2.305 -10.607 2.549   -2.741 AIB 3  C    polymer 1 1 17  ? ? ? 
PRD_000162 O3   O3   O 0 1 N N N -9.281  0.048  -2.474 -9.523  2.017   -2.853 AIB 3  O    polymer 1 1 18  ? ? ? 
PRD_000162 C14  C14  C 0 1 N N N -12.151 -0.716 -4.012 -11.418 0.985   -4.486 AIB 3  CB1  polymer 1 1 19  ? ? ? 
PRD_000162 C15  C15  C 0 1 N N N -9.960  -1.943 -4.206 -11.629 3.454   -4.811 AIB 3  CB2  polymer 1 1 20  ? ? ? 
PRD_000162 N3   N3   N 0 1 N N N -11.230 0.033  -1.326 -10.861 3.344   -1.683 SER 4  N    polymer 1 1 21  ? ? ? 
PRD_000162 C16  C16  C 0 1 N N S -10.790 1.014  -0.349 -9.827  3.566   -0.669 SER 4  CA   polymer 1 1 22  ? ? ? 
PRD_000162 C17  C17  C 0 1 N N N -9.967  0.331  0.744  -10.477 3.933   0.640  SER 4  C    polymer 1 1 23  ? ? ? 
PRD_000162 O4   O4   O 0 1 N N N -9.326  1.000  1.553  -11.686 4.002   0.719  SER 4  O    polymer 1 1 24  ? ? ? 
PRD_000162 C18  C18  C 0 1 N N N -11.982 1.751  0.266  -8.908  4.704   -1.118 SER 4  CB   polymer 1 1 25  ? ? ? 
PRD_000162 O5   O5   O 0 1 N N N -12.752 2.436  -0.718 -9.651  5.923   -1.173 SER 4  OG   polymer 1 1 26  ? ? ? 
PRD_000162 N4   N4   N 0 1 N N N -9.989  -1.014 0.762  -9.716  4.184   1.724  AIB 5  N    polymer 1 1 27  ? ? ? 
PRD_000162 C19  C19  C 0 1 N N N -9.178  -1.793 1.697  -10.349 4.540   2.996  AIB 5  CA   polymer 1 1 28  ? ? ? 
PRD_000162 C20  C20  C 0 1 N N N -7.716  -1.840 1.249  -9.285  4.768   4.039  AIB 5  C    polymer 1 1 29  ? ? ? 
PRD_000162 O6   O6   O 0 1 N N N -6.809  -1.637 2.055  -9.442  5.619   4.890  AIB 5  O    polymer 1 1 30  ? ? ? 
PRD_000162 C21  C21  C 0 1 N N N -9.694  -3.233 1.641  -11.170 5.819   2.817  AIB 5  CB1  polymer 1 1 31  ? ? ? 
PRD_000162 C22  C22  C 0 1 N N N -9.290  -1.231 3.116  -11.268 3.403   3.446  AIB 5  CB2  polymer 1 1 32  ? ? ? 
PRD_000162 N5   N5   N 0 1 N N N -7.509  -2.098 -0.064 -8.159  4.028   4.027  DIV 6  N    polymer 1 1 33  ? ? ? 
PRD_000162 C23  C23  C 0 1 N N R -6.176  -2.152 -0.696 -7.125  4.249   5.041  DIV 6  CA   polymer 1 1 34  ? ? ? 
PRD_000162 C24  C24  C 0 1 N N N -5.190  -3.044 0.124  -6.620  5.690   4.948  DIV 6  CB1  polymer 1 1 35  ? ? ? 
PRD_000162 C25  C25  C 0 1 N N N -5.561  -4.547 0.208  -6.146  5.973   3.521  DIV 6  CG1  polymer 1 1 36  ? ? ? 
PRD_000162 C26  C26  C 0 1 N N N -6.303  -2.543 -2.202 -7.714  4.004   6.432  DIV 6  CB2  polymer 1 1 37  ? ? ? 
PRD_000162 C27  C27  C 0 1 N N N -5.606  -0.735 -0.657 -5.979  3.299   4.806  DIV 6  C    polymer 1 1 38  ? ? ? 
PRD_000162 O7   O7   O 0 1 N N N -4.438  -0.618 -0.319 -4.842  3.653   5.033  DIV 6  O    polymer 1 1 39  ? ? ? 
PRD_000162 N6   N6   N 0 1 N N N -6.406  0.275  -0.987 -6.219  2.056   4.344  LEU 7  N    polymer 1 1 40  ? ? ? 
PRD_000162 C28  C28  C 0 1 N N S -5.919  1.643  -0.967 -5.105  1.132   4.116  LEU 7  CA   polymer 1 1 41  ? ? ? 
PRD_000162 C29  C29  C 0 1 N N N -5.144  1.885  0.330  -5.502  0.112   3.080  LEU 7  C    polymer 1 1 42  ? ? ? 
PRD_000162 O8   O8   O 0 1 N N N -4.102  2.539  0.322  -6.607  0.153   2.582  LEU 7  O    polymer 1 1 43  ? ? ? 
PRD_000162 C30  C30  C 0 1 N N N -7.071  2.625  -1.188 -4.756  0.421   5.425  LEU 7  CB   polymer 1 1 44  ? ? ? 
PRD_000162 C31  C31  C 0 1 N N N -6.933  3.562  -2.389 -4.234  1.442   6.437  LEU 7  CG   polymer 1 1 45  ? ? ? 
PRD_000162 C32  C32  C 0 1 N N N -6.445  2.802  -3.624 -4.003  0.753   7.784  LEU 7  CD1  polymer 1 1 46  ? ? ? 
PRD_000162 C33  C33  C 0 1 N N N -8.242  4.308  -2.656 -2.915  2.031   5.933  LEU 7  CD2  polymer 1 1 47  ? ? ? 
PRD_000162 N7   N7   N 0 1 N N N -5.683  1.345  1.413  -4.630  -0.845  2.708  GLN 8  N    polymer 1 1 48  ? ? ? 
PRD_000162 C34  C34  C 0 1 N N S -5.055  1.494  2.715  -5.016  -1.836  1.701  GLN 8  CA   polymer 1 1 49  ? ? ? 
PRD_000162 C35  C35  C 0 1 N N N -3.707  0.771  2.740  -4.199  -3.088  1.889  GLN 8  C    polymer 1 1 50  ? ? ? 
PRD_000162 O9   O9   O 0 1 N N N -2.764  1.231  3.382  -3.375  -3.147  2.777  GLN 8  O    polymer 1 1 51  ? ? ? 
PRD_000162 C36  C36  C 0 1 N N N -5.972  0.982  3.827  -4.764  -1.268  0.303  GLN 8  CB   polymer 1 1 52  ? ? ? 
PRD_000162 C37  C37  C 0 1 N N N -6.790  2.125  4.433  -5.685  -0.070  0.065  GLN 8  CG   polymer 1 1 53  ? ? ? 
PRD_000162 C38  C38  C 0 1 N N N -7.097  1.858  5.908  -5.436  0.490   -1.312 GLN 8  CD   polymer 1 1 54  ? ? ? 
PRD_000162 O10  O10  O 0 1 N N N -6.305  1.286  6.639  -4.604  -0.020  -2.032 GLN 8  OE1  polymer 1 1 55  ? ? ? 
PRD_000162 N8   N8   N 0 1 N N N -8.286  2.304  6.302  -6.139  1.556   -1.743 GLN 8  NE2  polymer 1 1 56  ? ? ? 
PRD_000162 N9   N9   N 0 1 N N N -3.658  -0.348 2.033  -4.383  -4.143  1.071  GLY 9  N    polymer 1 1 57  ? ? ? 
PRD_000162 C39  C39  C 0 1 N N N -2.441  -1.139 1.966  -3.589  -5.360  1.254  GLY 9  CA   polymer 1 1 58  ? ? ? 
PRD_000162 C40  C40  C 0 1 N N N -1.453  -0.540 0.964  -3.986  -6.380  0.218  GLY 9  C    polymer 1 1 59  ? ? ? 
PRD_000162 O11  O11  O 0 1 N N N -0.253  -0.482 1.229  -4.848  -6.116  -0.594 GLY 9  O    polymer 1 1 60  ? ? ? 
PRD_000162 N10  N10  N 0 1 N N N -1.969  -0.093 -0.195 -3.384  -7.585  0.193  AIB 10 N    polymer 1 1 61  ? ? ? 
PRD_000162 C41  C41  C 0 1 N N N -1.150  0.582  -1.202 -3.770  -8.577  -0.814 AIB 10 CA   polymer 1 1 62  ? ? ? 
PRD_000162 C42  C42  C 0 1 N N N -0.410  1.777  -0.597 -2.953  -9.829  -0.626 AIB 10 C    polymer 1 1 63  ? ? ? 
PRD_000162 O12  O12  O 0 1 N N N 0.805   1.902  -0.749 -3.448  -10.915 -0.841 AIB 10 O    polymer 1 1 64  ? ? ? 
PRD_000162 C43  C43  C 0 1 N N N -2.110  1.153  -2.247 -5.255  -8.909  -0.659 AIB 10 CB1  polymer 1 1 65  ? ? ? 
PRD_000162 C44  C44  C 0 1 N N N -0.163  -0.394 -1.846 -3.517  -8.009  -2.212 AIB 10 CB2  polymer 1 1 66  ? ? ? 
PRD_000162 N11  N11  N 0 1 N N N -1.152  2.650  0.106  -1.671  -9.742  -0.218 AIB 11 N    polymer 1 1 67  ? ? ? 
PRD_000162 C45  C45  C 0 1 N N N -0.557  3.777  0.824  -0.876  -10.959 -0.035 AIB 11 CA   polymer 1 1 68  ? ? ? 
PRD_000162 C46  C46  C 0 1 N N N 0.399   3.290  1.915  0.512   -10.589 0.421  AIB 11 C    polymer 1 1 69  ? ? ? 
PRD_000162 O13  O13  O 0 1 N N N 1.370   3.970  2.244  1.104   -11.305 1.201  AIB 11 O    polymer 1 1 70  ? ? ? 
PRD_000162 C47  C47  C 0 1 N N N -1.698  4.501  1.541  -1.540  -11.848 1.019  AIB 11 CB1  polymer 1 1 71  ? ? ? 
PRD_000162 C48  C48  C 0 1 N N N 0.163   4.720  -0.142 -0.792  -11.717 -1.362 AIB 11 CB2  polymer 1 1 72  ? ? ? 
PRD_000162 N12  N12  N 0 1 N N N 0.099   2.109  2.436  1.094   -9.464  -0.037 ALA 12 N    polymer 1 1 73  ? ? ? 
PRD_000162 C49  C49  C 0 1 N N S 0.928   1.514  3.470  2.443   -9.104  0.406  ALA 12 CA   polymer 1 1 74  ? ? ? 
PRD_000162 C50  C50  C 0 1 N N N 2.083   0.752  2.817  2.630   -7.613  0.288  ALA 12 C    polymer 1 1 75  ? ? ? 
PRD_000162 O14  O14  O 0 1 N N N 3.037   0.368  3.490  1.726   -6.920  -0.127 ALA 12 O    polymer 1 1 76  ? ? ? 
PRD_000162 C51  C51  C 0 1 N N N 0.067   0.617  4.362  3.475   -9.819  -0.468 ALA 12 CB   polymer 1 1 77  ? ? ? 
PRD_000162 N13  N13  N 0 1 N N N 1.957   0.556  1.513  3.803   -7.051  0.642  ALA 13 N    polymer 1 1 78  ? ? ? 
PRD_000162 C52  C52  C 0 1 N N S 2.978   -0.154 0.761  3.985   -5.602  0.527  ALA 13 CA   polymer 1 1 79  ? ? ? 
PRD_000162 C53  C53  C 0 1 N N N 3.839   0.856  -0.001 5.451   -5.290  0.376  ALA 13 C    polymer 1 1 80  ? ? ? 
PRD_000162 O15  O15  O 0 1 N N N 4.915   0.515  -0.490 6.265   -6.190  0.366  ALA 13 O    polymer 1 1 81  ? ? ? 
PRD_000162 C54  C54  C 0 1 N N N 2.313   -1.171 -0.169 3.445   -4.918  1.785  ALA 13 CB   polymer 1 1 82  ? ? ? 
PRD_000162 N14  N14  N 0 1 N N N 3.354   2.107  -0.096 5.859   -4.012  0.252  AIB 14 N    polymer 1 1 83  ? ? ? 
PRD_000162 C55  C55  C 0 1 N N N 4.115   3.190  -0.720 7.285   -3.709  0.105  AIB 14 CA   polymer 1 1 84  ? ? ? 
PRD_000162 C56  C56  C 0 1 N N N 5.573   3.174  -0.256 7.467   -2.224  -0.080 AIB 14 C    polymer 1 1 85  ? ? ? 
PRD_000162 O16  O16  O 0 1 N N N 6.489   3.245  -1.075 8.307   -1.631  0.562  AIB 14 O    polymer 1 1 86  ? ? ? 
PRD_000162 C57  C57  C 0 1 N N N 3.515   4.504  -0.214 8.035   -4.162  1.360  AIB 14 CB1  polymer 1 1 87  ? ? ? 
PRD_000162 C58  C58  C 0 1 N N N 4.032   3.107  -2.245 7.840   -4.447  -1.115 AIB 14 CB2  polymer 1 1 88  ? ? ? 
PRD_000162 N15  N15  N 0 1 N N N 5.748   3.062  1.087  6.695   -1.555  -0.959 PRO 15 N    polymer 1 1 89  ? ? ? 
PRD_000162 C59  C59  C 0 1 N N S 7.079   3.018  1.668  6.813   -0.128  -1.290 PRO 15 CA   polymer 1 1 90  ? ? ? 
PRD_000162 C60  C60  C 0 1 N N N 7.734   1.655  1.435  6.616   0.704   -0.049 PRO 15 C    polymer 1 1 91  ? ? ? 
PRD_000162 O17  O17  O 0 1 N N N 8.809   1.572  0.844  6.398   0.163   1.015  PRO 15 O    polymer 1 1 92  ? ? ? 
PRD_000162 C61  C61  C 0 1 N N N 6.876   3.336  3.141  5.709   0.197   -2.319 PRO 15 CB   polymer 1 1 93  ? ? ? 
PRD_000162 C62  C62  C 0 1 N N N 5.403   3.089  3.422  4.673   -0.934  -2.086 PRO 15 CG   polymer 1 1 94  ? ? ? 
PRD_000162 C63  C63  C 0 1 N N N 4.686   2.976  2.086  5.597   -2.136  -1.754 PRO 15 CD   polymer 1 1 95  ? ? ? 
PRD_000162 N16  N16  N 0 1 N N N 7.073   0.583  1.907  6.683   2.048   -0.120 AIB 16 N    polymer 1 1 96  ? ? ? 
PRD_000162 C64  C64  C 0 1 N N N 7.542   -0.784 1.676  6.491   2.856   1.086  AIB 16 CA   polymer 1 1 97  ? ? ? 
PRD_000162 C65  C65  C 0 1 N N N 8.233   -0.904 0.316  6.614   4.317   0.737  AIB 16 C    polymer 1 1 98  ? ? ? 
PRD_000162 O18  O18  O 0 1 N N N 9.292   -1.521 0.206  5.928   5.137   1.309  AIB 16 O    polymer 1 1 99  ? ? ? 
PRD_000162 C66  C66  C 0 1 N N N 6.300   -1.675 1.609  5.102   2.586   1.667  AIB 16 CB1  polymer 1 1 100 ? ? ? 
PRD_000162 C67  C67  C 0 1 N N N 8.476   -1.237 2.799  7.557   2.488   2.121  AIB 16 CB2  polymer 1 1 101 ? ? ? 
PRD_000162 N17  N17  N 0 1 N N N 7.631   -0.293 -0.720 7.486   4.713   -0.211 AIB 17 N    polymer 1 1 102 ? ? ? 
PRD_000162 C68  C68  C 0 1 N N N 8.237   -0.240 -2.051 7.605   6.133   -0.551 AIB 17 CA   polymer 1 1 103 ? ? ? 
PRD_000162 C69  C69  C 0 1 N N N 9.382   0.774  -2.093 8.642   6.306   -1.631 AIB 17 C    polymer 1 1 104 ? ? ? 
PRD_000162 O19  O19  O 0 1 N N N 10.484  0.453  -2.535 8.496   7.160   -2.479 AIB 17 O    polymer 1 1 105 ? ? ? 
PRD_000162 C70  C70  C 0 1 N N N 7.163   0.280  -3.008 6.256   6.653   -1.050 AIB 17 CB1  polymer 1 1 106 ? ? ? 
PRD_000162 C71  C71  C 0 1 N N N 8.725   -1.624 -2.483 8.027   6.920   0.691  AIB 17 CB2  polymer 1 1 107 ? ? ? 
PRD_000162 N18  N18  N 0 1 N N N 9.115   2.001  -1.613 9.729   5.510   -1.655 AIB 18 N    polymer 1 1 108 ? ? ? 
PRD_000162 C72  C72  C 0 1 N N N 10.146  3.032  -1.497 10.737  5.679   -2.706 AIB 18 CA   polymer 1 1 109 ? ? ? 
PRD_000162 C73  C73  C 0 1 N N N 11.416  2.469  -0.857 11.842  4.674   -2.507 AIB 18 C    polymer 1 1 110 ? ? ? 
PRD_000162 O20  O20  O 0 1 N N N 12.501  3.026  -1.026 12.396  4.183   -3.468 AIB 18 O    polymer 1 1 111 ? ? ? 
PRD_000162 C74  C74  C 0 1 N N N 9.609   4.093  -0.533 10.088  5.459   -4.074 AIB 18 CB1  polymer 1 1 112 ? ? ? 
PRD_000162 C75  C75  C 0 1 N N N 10.457  3.648  -2.863 11.314  7.094   -2.636 AIB 18 CB2  polymer 1 1 113 ? ? ? 
PRD_000162 N19  N19  N 0 1 N N N 11.243  1.365  -0.147 12.216  4.321   -1.261 GLN 19 N    polymer 1 1 114 ? ? ? 
PRD_000162 C76  C76  C 0 1 N N S 12.364  0.710  0.505  13.291  3.345   -1.068 GLN 19 CA   polymer 1 1 115 ? ? ? 
PRD_000162 C77  C77  C 0 1 N N N 13.212  -0.040 -0.524 13.123  2.672   0.270  GLN 19 C    polymer 1 1 116 ? ? ? 
PRD_000162 O21  O21  O 0 1 N N N 14.435  0.091  -0.540 12.197  2.977   0.991  GLN 19 O    polymer 1 1 117 ? ? ? 
PRD_000162 C78  C78  C 0 1 N N N 11.882  -0.232 1.610  14.643  4.059   -1.113 GLN 19 CB   polymer 1 1 118 ? ? ? 
PRD_000162 C79  C79  C 0 1 N N N 11.118  0.535  2.691  14.868  4.637   -2.512 GLN 19 CG   polymer 1 1 119 ? ? ? 
PRD_000162 C80  C80  C 0 1 N N N 12.061  1.427  3.501  16.200  5.341   -2.557 GLN 19 CD   polymer 1 1 120 ? ? ? 
PRD_000162 O22  O22  O 0 1 N N N 12.835  0.968  4.325  16.900  5.377   -1.567 GLN 19 OE1  polymer 1 1 121 ? ? ? 
PRD_000162 N20  N20  N 0 1 N N N 11.953  2.723  3.222  16.613  5.931   -3.696 GLN 19 NE2  polymer 1 1 122 ? ? ? 
PRD_000162 N21  N21  N 0 1 N N N 12.581  -0.848 -1.410 14.003  1.730   0.665  TPL 20 N    polymer 1 1 123 ? ? ? 
PRD_000162 C81  C81  C 0 1 N N S 13.336  -1.651 -2.375 13.840  1.075   1.966  TPL 20 CA   polymer 1 1 124 ? ? ? 
PRD_000162 C82  C82  C 0 1 N N N 12.479  -2.881 -2.783 14.508  -0.301  1.931  TPL 20 CB1  polymer 1 1 125 ? ? ? 
PRD_000162 C83  C83  C 0 1 Y N N 11.616  -3.300 -1.628 13.786  -1.185  0.947  TPL 20 CG   polymer 1 1 126 ? ? ? 
PRD_000162 C84  C84  C 0 1 Y N N 10.348  -3.743 -1.648 12.808  -2.061  1.227  TPL 20 CD1  polymer 1 1 127 ? ? ? 
PRD_000162 C85  C85  C 0 1 Y N N 12.059  -3.276 -0.188 14.014  -1.247  -0.499 TPL 20 CD2  polymer 1 1 128 ? ? ? 
PRD_000162 C86  C86  C 0 1 Y N N 13.234  -2.927 0.474  14.880  -0.587  -1.374 TPL 20 CE3  polymer 1 1 129 ? ? ? 
PRD_000162 C87  C87  C 0 1 Y N N 10.933  -3.723 0.474  13.114  -2.207  -0.994 TPL 20 CE2  polymer 1 1 130 ? ? ? 
PRD_000162 N22  N22  N 0 1 Y N N 9.960   -3.986 -0.421 12.396  -2.682  0.080  TPL 20 NE1  polymer 1 1 131 ? ? ? 
PRD_000162 C88  C88  C 0 1 Y N N 13.222  -3.043 1.870  14.847  -0.879  -2.708 TPL 20 CZ3  polymer 1 1 132 ? ? ? 
PRD_000162 C89  C89  C 0 1 Y N N 10.910  -3.846 1.863  13.098  -2.489  -2.356 TPL 20 CZ2  polymer 1 1 133 ? ? ? 
PRD_000162 C90  C90  C 0 1 Y N N 12.082  -3.498 2.552  13.960  -1.826  -3.202 TPL 20 CH2  polymer 1 1 134 ? ? ? 
PRD_000162 C91  C91  C 0 1 N N N 13.705  -0.830 -3.639 14.492  1.931   3.053  TPL 20 C    polymer 1 1 135 ? ? ? 
PRD_000162 O23  O23  O 0 1 N Y N 14.912  -0.092 -3.380 15.903  1.988   2.832  TPL 20 O    polymer 1 1 136 ? ? ? 
PRD_000162 H1   H1   H 0 1 N N N -14.661 -1.327 1.026  -18.611 1.254   -6.015 ACE 1  H1   polymer 1 1 137 ? ? ? 
PRD_000162 H2   H2   H 0 1 N N N -15.173 -2.161 -0.481 -17.883 2.838   -6.371 ACE 1  H2   polymer 1 1 138 ? ? ? 
PRD_000162 H3   H3   H 0 1 N N N -15.113 -3.065 1.070  -17.366 1.397   -7.278 ACE 1  H3   polymer 1 1 139 ? ? ? 
PRD_000162 H4   H4   H 0 1 N N N -13.863 -4.313 -0.745 -17.076 3.095   -4.126 PHE 2  H    polymer 1 1 140 ? ? ? 
PRD_000162 H5   H5   H 0 1 N N N -11.178 -4.550 0.105  -15.492 2.839   -2.449 PHE 2  HA   polymer 1 1 141 ? ? ? 
PRD_000162 H6   H6   H 0 1 N N N -12.653 -6.180 -1.187 -15.726 -0.059  -3.374 PHE 2  HB2  polymer 1 1 142 ? ? ? 
PRD_000162 H7   H7   H 0 1 N N N -12.320 -5.198 -2.654 -14.859 0.468   -1.911 PHE 2  HB3  polymer 1 1 143 ? ? ? 
PRD_000162 H8   H8   H 0 1 N N N -10.768 -7.349 -0.077 -18.146 0.078   -3.502 PHE 2  HD1  polymer 1 1 144 ? ? ? 
PRD_000162 H9   H9   H 0 1 N N N -10.274 -5.424 -3.806 -16.069 1.330   0.006  PHE 2  HD2  polymer 1 1 145 ? ? ? 
PRD_000162 H10  H10  H 0 1 N N N -8.670  -8.648 -0.469 -20.268 0.095   -2.252 PHE 2  HE1  polymer 1 1 146 ? ? ? 
PRD_000162 H11  H11  H 0 1 N N N -8.177  -6.725 -4.200 -18.191 1.346   1.256  PHE 2  HE2  polymer 1 1 147 ? ? ? 
PRD_000162 H12  H12  H 0 1 N N N -7.398  -8.322 -2.527 -20.291 0.733   0.126  PHE 2  HZ   polymer 1 1 148 ? ? ? 
PRD_000162 H13  H13  H 0 1 N N N -12.601 -2.720 -2.644 -13.061 2.413   -2.181 AIB 3  H    polymer 1 1 149 ? ? ? 
PRD_000162 H14  H14  H 0 0 N N N -11.736 0.117  -4.598 -12.187 0.820   -5.240 AIB 3  HB11 polymer 1 1 150 ? ? ? 
PRD_000162 H15  H15  H 0 0 N N N -12.633 -1.436 -4.690 -10.439 1.006   -4.964 AIB 3  HB12 polymer 1 1 151 ? ? ? 
PRD_000162 H16  H16  H 0 0 N N N -12.895 -0.329 -3.300 -11.448 0.178   -3.754 AIB 3  HB13 polymer 1 1 152 ? ? ? 
PRD_000162 H17  H17  H 0 0 N N N -9.516  -1.104 -4.762 -11.809 4.405   -4.311 AIB 3  HB21 polymer 1 1 153 ? ? ? 
PRD_000162 H18  H18  H 0 0 N N N -9.176  -2.460 -3.634 -10.649 3.474   -5.290 AIB 3  HB22 polymer 1 1 154 ? ? ? 
PRD_000162 H19  H19  H 0 0 N N N -10.423 -2.647 -4.913 -12.398 3.289   -5.566 AIB 3  HB23 polymer 1 1 155 ? ? ? 
PRD_000162 H20  H20  H 0 1 N N N -12.151 -0.350 -1.259 -11.727 3.770   -1.592 SER 4  H    polymer 1 1 156 ? ? ? 
PRD_000162 H21  H21  H 0 1 N N N -10.149 1.756  -0.847 -9.242  2.655   -0.541 SER 4  HA   polymer 1 1 157 ? ? ? 
PRD_000162 H22  H22  H 0 1 N N N -12.627 1.020  0.776  -8.087  4.810   -0.408 SER 4  HB2  polymer 1 1 158 ? ? ? 
PRD_000162 H23  H23  H 0 1 N N N -11.608 2.483  0.997  -8.506  4.478   -2.106 SER 4  HB3  polymer 1 1 159 ? ? ? 
PRD_000162 H24  H24  H 0 1 N N N -13.480 2.880  -0.299 -9.130  6.689   -1.451 SER 4  HG   polymer 1 1 160 ? ? ? 
PRD_000162 H25  H25  H 0 1 N N N -10.579 -1.497 0.115  -8.750  4.128   1.661  AIB 5  H    polymer 1 1 161 ? ? ? 
PRD_000162 H26  H26  H 0 0 N N N -9.111  -3.859 2.332  -11.939 5.654   2.063  AIB 5  HB11 polymer 1 1 162 ? ? ? 
PRD_000162 H27  H27  H 0 0 N N N -10.754 -3.254 1.934  -11.640 6.084   3.764  AIB 5  HB12 polymer 1 1 163 ? ? ? 
PRD_000162 H28  H28  H 0 0 N N N -9.588  -3.621 0.617  -10.515 6.629   2.497  AIB 5  HB13 polymer 1 1 164 ? ? ? 
PRD_000162 H29  H29  H 0 0 N N N -8.672  -1.833 3.799  -10.683 2.492   3.573  AIB 5  HB21 polymer 1 1 165 ? ? ? 
PRD_000162 H30  H30  H 0 0 N N N -8.939  -0.189 3.126  -11.738 3.668   4.392  AIB 5  HB22 polymer 1 1 166 ? ? ? 
PRD_000162 H31  H31  H 0 0 N N N -10.340 -1.267 3.443  -12.037 3.238   2.691  AIB 5  HB23 polymer 1 1 167 ? ? ? 
PRD_000162 H32  H32  H 0 1 N N N -8.309  -2.262 -0.641 -8.034  3.347   3.347  DIV 6  H    polymer 1 1 168 ? ? ? 
PRD_000162 H33  H33  H 0 0 N N N -4.196  -2.966 -0.341 -7.428  6.376   5.205  DIV 6  HB11 polymer 1 1 169 ? ? ? 
PRD_000162 H34  H34  H 0 0 N N N -5.147  -2.648 1.149  -5.791  5.830   5.641  DIV 6  HB12 polymer 1 1 170 ? ? ? 
PRD_000162 H35  H35  H 0 0 N N N -4.805  -5.079 0.804  -5.338  5.288   3.264  DIV 6  HG11 polymer 1 1 171 ? ? ? 
PRD_000162 H36  H36  H 0 0 N N N -6.546  -4.655 0.685  -6.976  5.833   2.828  DIV 6  HG12 polymer 1 1 172 ? ? ? 
PRD_000162 H37  H37  H 0 0 N N N -5.595  -4.973 -0.805 -5.786  7.000   3.454  DIV 6  HG13 polymer 1 1 173 ? ? ? 
PRD_000162 H38  H38  H 0 0 N N N -5.302  -2.579 -2.658 -8.074  2.978   6.498  DIV 6  HB21 polymer 1 1 174 ? ? ? 
PRD_000162 H39  H39  H 0 0 N N N -6.779  -3.531 -2.285 -6.945  4.169   7.186  DIV 6  HB22 polymer 1 1 175 ? ? ? 
PRD_000162 H40  H40  H 0 0 N N N -6.917  -1.795 -2.724 -8.543  4.692   6.602  DIV 6  HB23 polymer 1 1 176 ? ? ? 
PRD_000162 H41  H41  H 0 1 N N N -7.353  0.090  -1.252 -7.129  1.773   4.163  LEU 7  H    polymer 1 1 177 ? ? ? 
PRD_000162 H42  H42  H 0 1 N N N -5.213  1.771  -1.801 -4.237  1.690   3.763  LEU 7  HA   polymer 1 1 178 ? ? ? 
PRD_000162 H43  H43  H 0 1 N N N -7.992  2.039  -1.323 -5.647  -0.064  5.824  LEU 7  HB2  polymer 1 1 179 ? ? ? 
PRD_000162 H44  H44  H 0 1 N N N -7.161  3.247  -0.285 -3.988  -0.330  5.237  LEU 7  HB3  polymer 1 1 180 ? ? ? 
PRD_000162 H45  H45  H 0 1 N N N -6.169  4.312  -2.138 -4.966  2.240   6.558  LEU 7  HG   polymer 1 1 181 ? ? ? 
PRD_000162 H46  H46  H 0 0 N N N -6.355  3.498  -4.471 -3.271  -0.045  7.663  LEU 7  HD11 polymer 1 1 182 ? ? ? 
PRD_000162 H47  H47  H 0 0 N N N -5.464  2.352  -3.413 -3.631  1.481   8.505  LEU 7  HD12 polymer 1 1 183 ? ? ? 
PRD_000162 H48  H48  H 0 0 N N N -7.166  2.010  -3.875 -4.943  0.333   8.143  LEU 7  HD13 polymer 1 1 184 ? ? ? 
PRD_000162 H49  H49  H 0 0 N N N -8.115  4.973  -3.523 -2.183  1.233   5.812  LEU 7  HD21 polymer 1 1 185 ? ? ? 
PRD_000162 H50  H50  H 0 0 N N N -9.042  3.582  -2.865 -3.080  2.522   4.974  LEU 7  HD22 polymer 1 1 186 ? ? ? 
PRD_000162 H51  H51  H 0 0 N N N -8.511  4.905  -1.772 -2.543  2.759   6.655  LEU 7  HD23 polymer 1 1 187 ? ? ? 
PRD_000162 H52  H52  H 0 1 N N N -6.535  0.827  1.333  -3.746  -0.877  3.106  GLN 8  H    polymer 1 1 188 ? ? ? 
PRD_000162 H53  H53  H 0 1 N N N -4.868  2.562  2.898  -6.074  -2.073  1.811  GLN 8  HA   polymer 1 1 189 ? ? ? 
PRD_000162 H54  H54  H 0 1 N N N -6.658  0.230  3.410  -3.724  -0.949  0.222  GLN 8  HB2  polymer 1 1 190 ? ? ? 
PRD_000162 H55  H55  H 0 1 N N N -5.359  0.521  4.615  -4.967  -2.036  -0.444 GLN 8  HB3  polymer 1 1 191 ? ? ? 
PRD_000162 H56  H56  H 0 1 N N N -6.218  3.061  4.348  -6.724  -0.389  0.146  GLN 8  HG2  polymer 1 1 192 ? ? ? 
PRD_000162 H57  H57  H 0 1 N N N -7.736  2.222  3.881  -5.482  0.698   0.812  GLN 8  HG3  polymer 1 1 193 ? ? ? 
PRD_000162 H58  H58  H 0 0 N N N -8.578  2.178  7.250  -6.804  1.964   -1.166 GLN 8  HE21 polymer 1 1 194 ? ? ? 
PRD_000162 H59  H59  H 0 0 N N N -8.888  2.765  5.650  -5.979  1.917   -2.629 GLN 8  HE22 polymer 1 1 195 ? ? ? 
PRD_000162 H60  H60  H 0 1 N N N -4.471  -0.653 1.538  -5.042  -4.096  0.360  GLY 9  H    polymer 1 1 196 ? ? ? 
PRD_000162 H61  H61  H 0 1 N N N -1.973  -1.164 2.961  -2.531  -5.123  1.143  GLY 9  HA2  polymer 1 1 197 ? ? ? 
PRD_000162 H62  H62  H 0 1 N N N -2.694  -2.163 1.654  -3.769  -5.765  2.250  GLY 9  HA3  polymer 1 1 198 ? ? ? 
PRD_000162 H63  H63  H 0 1 N N N -2.944  -0.226 -0.374 -2.694  -7.797  0.842  AIB 10 H    polymer 1 1 199 ? ? ? 
PRD_000162 H64  H64  H 0 0 N N N -1.536  1.672  -3.028 -5.846  -8.004  -0.795 AIB 10 HB11 polymer 1 1 200 ? ? ? 
PRD_000162 H65  H65  H 0 0 N N N -2.688  0.334  -2.700 -5.543  -9.647  -1.408 AIB 10 HB12 polymer 1 1 201 ? ? ? 
PRD_000162 H66  H66  H 0 0 N N N -2.797  1.863  -1.764 -5.435  -9.314  0.337  AIB 10 HB13 polymer 1 1 202 ? ? ? 
PRD_000162 H67  H67  H 0 0 N N N 0.440   0.136  -2.598 -2.459  -7.772  -2.323 AIB 10 HB21 polymer 1 1 203 ? ? ? 
PRD_000162 H68  H68  H 0 0 N N N 0.499   -0.810 -1.072 -3.805  -8.746  -2.961 AIB 10 HB22 polymer 1 1 204 ? ? ? 
PRD_000162 H69  H69  H 0 0 N N N -0.718  -1.210 -2.331 -4.109  -7.103  -2.349 AIB 10 HB23 polymer 1 1 205 ? ? ? 
PRD_000162 H70  H70  H 0 1 N N N -2.144  2.525  0.139  -1.274  -8.874  -0.046 AIB 11 H    polymer 1 1 206 ? ? ? 
PRD_000162 H71  H71  H 0 0 N N N -1.295  5.360  2.097  -2.544  -12.115 0.689  AIB 11 HB11 polymer 1 1 207 ? ? ? 
PRD_000162 H72  H72  H 0 0 N N N -2.431  4.854  0.800  -0.949  -12.753 1.155  AIB 11 HB12 polymer 1 1 208 ? ? ? 
PRD_000162 H73  H73  H 0 0 N N N -2.189  3.809  2.241  -1.600  -11.307 1.964  AIB 11 HB13 polymer 1 1 209 ? ? ? 
PRD_000162 H74  H74  H 0 0 N N N 0.601   5.558  0.421  -0.319  -11.085 -2.112 AIB 11 HB21 polymer 1 1 210 ? ? ? 
PRD_000162 H75  H75  H 0 0 N N N 0.961   4.171  -0.663 -0.201  -12.623 -1.225 AIB 11 HB22 polymer 1 1 211 ? ? ? 
PRD_000162 H76  H76  H 0 0 N N N -0.556  5.109  -0.878 -1.796  -11.985 -1.691 AIB 11 HB23 polymer 1 1 212 ? ? ? 
PRD_000162 H77  H77  H 0 1 N N N -0.711  1.620  2.112  0.620   -8.891  -0.661 ALA 12 H    polymer 1 1 213 ? ? ? 
PRD_000162 H78  H78  H 0 1 N N N 1.354   2.312  4.096  2.576   -9.405  1.445  ALA 12 HA   polymer 1 1 214 ? ? ? 
PRD_000162 H79  H79  H 0 1 N N N 0.695   0.167  5.145  3.342   -9.517  -1.507 ALA 12 HB1  polymer 1 1 215 ? ? ? 
PRD_000162 H80  H80  H 0 1 N N N -0.727  1.218  4.829  4.479   -9.551  -0.138 ALA 12 HB2  polymer 1 1 216 ? ? ? 
PRD_000162 H81  H81  H 0 1 N N N -0.387  -0.179 3.753  3.339   -10.897 -0.382 ALA 12 HB3  polymer 1 1 217 ? ? ? 
PRD_000162 H82  H82  H 0 1 N N N 1.147   0.902  1.039  4.526   -7.606  0.973  ALA 13 H    polymer 1 1 218 ? ? ? 
PRD_000162 H83  H83  H 0 1 N N N 3.628   -0.701 1.460  3.444   -5.236  -0.346 ALA 13 HA   polymer 1 1 219 ? ? ? 
PRD_000162 H84  H84  H 0 1 N N N 3.086   -1.708 -0.738 3.986   -5.284  2.657  ALA 13 HB1  polymer 1 1 220 ? ? ? 
PRD_000162 H85  H85  H 0 1 N N N 1.732   -1.889 0.428  3.580   -3.840  1.699  ALA 13 HB2  polymer 1 1 221 ? ? ? 
PRD_000162 H86  H86  H 0 1 N N N 1.643   -0.647 -0.866 2.384   -5.144  1.894  ALA 13 HB3  polymer 1 1 222 ? ? ? 
PRD_000162 H87  H87  H 0 1 N N N 2.445   2.303  0.271  5.209   -3.292  0.260  AIB 14 H    polymer 1 1 223 ? ? ? 
PRD_000162 H88  H88  H 0 0 N N N 4.058   5.351  -0.659 7.903   -5.235  1.494  AIB 14 HB11 polymer 1 1 224 ? ? ? 
PRD_000162 H89  H89  H 0 0 N N N 2.454   4.557  -0.501 9.095   -3.936  1.251  AIB 14 HB12 polymer 1 1 225 ? ? ? 
PRD_000162 H90  H90  H 0 0 N N N 3.601   4.548  0.882  7.639   -3.636  2.229  AIB 14 HB13 polymer 1 1 226 ? ? ? 
PRD_000162 H91  H91  H 0 0 N N N 4.611   3.930  -2.690 7.307   -4.124  -2.008 AIB 14 HB21 polymer 1 1 227 ? ? ? 
PRD_000162 H92  H92  H 0 0 N N N 4.444   2.145  -2.583 8.901   -4.221  -1.224 AIB 14 HB22 polymer 1 1 228 ? ? ? 
PRD_000162 H93  H93  H 0 0 N N N 2.981   3.186  -2.560 7.709   -5.520  -0.981 AIB 14 HB23 polymer 1 1 229 ? ? ? 
PRD_000162 H94  H94  H 0 1 N N N 7.710   3.798  1.217  7.794   0.074   -1.719 PRO 15 HA   polymer 1 1 230 ? ? ? 
PRD_000162 H95  H95  H 0 1 N N N 7.500   2.678  3.764  5.267   1.172   -2.116 PRO 15 HB2  polymer 1 1 231 ? ? ? 
PRD_000162 H96  H96  H 0 1 N N N 7.133   4.386  3.345  6.104   0.155   -3.334 PRO 15 HB3  polymer 1 1 232 ? ? ? 
PRD_000162 H97  H97  H 0 1 N N N 5.282   2.156  3.991  4.018   -0.697  -1.248 PRO 15 HG2  polymer 1 1 233 ? ? ? 
PRD_000162 H98  H98  H 0 1 N N N 4.987   3.927  4.000  4.095   -1.127  -2.990 PRO 15 HG3  polymer 1 1 234 ? ? ? 
PRD_000162 H99  H99  H 0 1 N N N 3.968   3.800  1.960  5.986   -2.583  -2.668 PRO 15 HD2  polymer 1 1 235 ? ? ? 
PRD_000162 H100 H100 H 0 1 N N N 4.158   2.014  2.009  5.056   -2.879  -1.167 PRO 15 HD3  polymer 1 1 236 ? ? ? 
PRD_000162 H101 H101 H 0 1 N N N 6.234   0.725  2.433  6.857   2.480   -0.971 AIB 16 H    polymer 1 1 237 ? ? ? 
PRD_000162 H102 H102 H 0 0 N N N 6.605   -2.718 1.436  5.014   1.529   1.920  AIB 16 HB11 polymer 1 1 238 ? ? ? 
PRD_000162 H103 H103 H 0 0 N N N 5.749   -1.607 2.558  4.960   3.187   2.565  AIB 16 HB12 polymer 1 1 239 ? ? ? 
PRD_000162 H104 H104 H 0 0 N N N 5.653   -1.340 0.785  4.343   2.848   0.930  AIB 16 HB13 polymer 1 1 240 ? ? ? 
PRD_000162 H105 H105 H 0 0 N N N 8.814   -2.265 2.603  8.547   2.681   1.707  AIB 16 HB21 polymer 1 1 241 ? ? ? 
PRD_000162 H106 H106 H 0 0 N N N 9.347   -0.567 2.844  7.415   3.090   3.019  AIB 16 HB22 polymer 1 1 242 ? ? ? 
PRD_000162 H107 H107 H 0 0 N N N 7.939   -1.205 3.758  7.468   1.432   2.374  AIB 16 HB23 polymer 1 1 243 ? ? ? 
PRD_000162 H108 H108 H 0 1 N N N 6.741   0.139  -0.576 8.035   4.057   -0.669 AIB 17 H    polymer 1 1 244 ? ? ? 
PRD_000162 H109 H109 H 0 0 N N N 7.575   0.337  -4.026 5.506   6.527   -0.269 AIB 17 HB11 polymer 1 1 245 ? ? ? 
PRD_000162 H110 H110 H 0 0 N N N 6.302   -0.404 -2.999 6.345   7.709   -1.303 AIB 17 HB12 polymer 1 1 246 ? ? ? 
PRD_000162 H111 H111 H 0 0 N N N 6.840   1.281  -2.687 5.955   6.091   -1.935 AIB 17 HB13 polymer 1 1 247 ? ? ? 
PRD_000162 H112 H112 H 0 0 N N N 9.176   -1.558 -3.484 8.989   6.550   1.047  AIB 17 HB21 polymer 1 1 248 ? ? ? 
PRD_000162 H113 H113 H 0 0 N N N 9.476   -1.988 -1.766 8.116   7.977   0.439  AIB 17 HB22 polymer 1 1 249 ? ? ? 
PRD_000162 H114 H114 H 0 0 N N N 7.874   -2.321 -2.509 7.278   6.795   1.473  AIB 17 HB23 polymer 1 1 250 ? ? ? 
PRD_000162 H115 H115 H 0 1 N N N 8.181   2.216  -1.326 9.846   4.827   -0.977 AIB 18 H    polymer 1 1 251 ? ? ? 
PRD_000162 H116 H116 H 0 0 N N N 10.355  4.893  -0.415 9.288   6.185   -4.218 AIB 18 HB11 polymer 1 1 252 ? ? ? 
PRD_000162 H117 H117 H 0 0 N N N 8.678   4.517  -0.937 10.837  5.584   -4.856 AIB 18 HB12 polymer 1 1 253 ? ? ? 
PRD_000162 H118 H118 H 0 0 N N N 9.408   3.631  0.445  9.676   4.451   -4.123 AIB 18 HB13 polymer 1 1 254 ? ? ? 
PRD_000162 H119 H119 H 0 0 N N N 11.233  4.419  -2.750 11.776  7.250   -1.662 AIB 18 HB21 polymer 1 1 255 ? ? ? 
PRD_000162 H120 H120 H 0 0 N N N 10.816  2.864  -3.546 12.064  7.219   -3.418 AIB 18 HB22 polymer 1 1 256 ? ? ? 
PRD_000162 H121 H121 H 0 0 N N N 9.545   4.104  -3.276 10.515  7.820   -2.780 AIB 18 HB23 polymer 1 1 257 ? ? ? 
PRD_000162 H122 H122 H 0 1 N N N 10.326  0.976  -0.058 11.774  4.714   -0.492 GLN 19 H    polymer 1 1 258 ? ? ? 
PRD_000162 H123 H123 H 0 1 N N N 13.000  1.477  0.971  13.249  2.597   -1.859 GLN 19 HA   polymer 1 1 259 ? ? ? 
PRD_000162 H124 H124 H 0 1 N N N 11.218  -0.991 1.171  14.653  4.867   -0.381 GLN 19 HB2  polymer 1 1 260 ? ? ? 
PRD_000162 H125 H125 H 0 1 N N N 12.752  -0.726 2.067  15.437  3.349   -0.881 GLN 19 HB3  polymer 1 1 261 ? ? ? 
PRD_000162 H126 H126 H 0 1 N N N 10.351  1.163  2.213  14.859  3.830   -3.244 GLN 19 HG2  polymer 1 1 262 ? ? ? 
PRD_000162 H127 H127 H 0 1 N N N 10.633  -0.184 3.368  14.074  5.347   -2.744 GLN 19 HG3  polymer 1 1 263 ? ? ? 
PRD_000162 H128 H128 H 0 0 N N N 12.528  3.387  3.700  16.052  5.902   -4.488 GLN 19 HE21 polymer 1 1 264 ? ? ? 
PRD_000162 H129 H129 H 0 0 N N N 11.297  3.033  2.534  17.470  6.383   -3.725 GLN 19 HE22 polymer 1 1 265 ? ? ? 
PRD_000162 H130 H130 H 0 1 N N N 11.582  -0.897 -1.405 14.744  1.485   0.089  TPL 20 H    polymer 1 1 266 ? ? ? 
PRD_000162 H131 H131 H 0 1 N N N 14.265  -2.012 -1.909 12.778  0.958   2.183  TPL 20 HA   polymer 1 1 267 ? ? ? 
PRD_000162 H132 H132 H 0 1 N N N 11.841  -2.615 -3.639 15.549  -0.192  1.627  TPL 20 HB1  polymer 1 1 268 ? ? ? 
PRD_000162 H133 H133 H 0 1 N N N 13.142  -3.712 -3.065 14.464  -0.751  2.923  TPL 20 HB2  polymer 1 1 269 ? ? ? 
PRD_000162 H134 H134 H 0 1 N N N 9.745   -3.877 -2.534 12.406  -2.247  2.212  TPL 20 HD1  polymer 1 1 270 ? ? ? 
PRD_000162 H135 H135 H 0 1 N N N 14.108  -2.585 -0.061 15.573  0.151   -0.997 TPL 20 HE3  polymer 1 1 271 ? ? ? 
PRD_000162 H136 H136 H 0 1 N N N 9.052   -4.326 -0.177 11.699  -3.356  0.031  TPL 20 HE1  polymer 1 1 272 ? ? ? 
PRD_000162 H137 H137 H 0 1 N N N 14.105  -2.778 2.432  15.517  -0.368  -3.385 TPL 20 HZ3  polymer 1 1 273 ? ? ? 
PRD_000162 H138 H138 H 0 1 N N N 10.030  -4.193 2.385  12.411  -3.224  -2.750 TPL 20 HZ2  polymer 1 1 274 ? ? ? 
PRD_000162 H139 H139 H 0 1 N N N 12.108  -3.582 3.628  13.946  -2.045  -4.259 TPL 20 HH2  polymer 1 1 275 ? ? ? 
PRD_000162 H140 H140 H 0 1 N N N 13.864  -1.511 -4.488 14.078  2.939   3.019  TPL 20 HC1  polymer 1 1 276 ? ? ? 
PRD_000162 H141 H141 H 0 1 N N N 12.889  -0.132 -3.877 14.295  1.490   4.030  TPL 20 HC2  polymer 1 1 277 ? ? ? 
PRD_000162 H142 H142 H 0 1 N Y N 14.976  0.095  -2.451 16.382  2.515   3.486  TPL 20 HO   polymer 1 1 278 ? ? ? 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
PRD_000162 C1  O1   DOUB N N 1   
PRD_000162 C1  C2   SING N N 2   
PRD_000162 C2  H1   SING N N 3   
PRD_000162 C2  H2   SING N N 4   
PRD_000162 C2  H3   SING N N 5   
PRD_000162 N1  C3   SING N N 6   
PRD_000162 N1  H4   SING N N 7   
PRD_000162 C3  C4   SING N N 8   
PRD_000162 C3  C5   SING N N 9   
PRD_000162 C3  H5   SING N N 10  
PRD_000162 C4  O2   DOUB N N 11  
PRD_000162 C5  C6   SING N N 12  
PRD_000162 C5  H6   SING N N 13  
PRD_000162 C5  H7   SING N N 14  
PRD_000162 C6  C7   DOUB Y N 15  
PRD_000162 C6  C8   SING Y N 16  
PRD_000162 C7  C9   SING Y N 17  
PRD_000162 C7  H8   SING N N 18  
PRD_000162 C8  C10  DOUB Y N 19  
PRD_000162 C8  H9   SING N N 20  
PRD_000162 C9  C11  DOUB Y N 21  
PRD_000162 C9  H10  SING N N 22  
PRD_000162 C10 C11  SING Y N 23  
PRD_000162 C10 H11  SING N N 24  
PRD_000162 C11 H12  SING N N 25  
PRD_000162 N2  C12  SING N N 26  
PRD_000162 N2  H13  SING N N 27  
PRD_000162 C12 C13  SING N N 28  
PRD_000162 C12 C14  SING N N 29  
PRD_000162 C12 C15  SING N N 30  
PRD_000162 C13 O3   DOUB N N 31  
PRD_000162 C14 H14  SING N N 32  
PRD_000162 C14 H15  SING N N 33  
PRD_000162 C14 H16  SING N N 34  
PRD_000162 C15 H17  SING N N 35  
PRD_000162 C15 H18  SING N N 36  
PRD_000162 C15 H19  SING N N 37  
PRD_000162 N3  C16  SING N N 38  
PRD_000162 N3  H20  SING N N 39  
PRD_000162 C16 C17  SING N N 40  
PRD_000162 C16 C18  SING N N 41  
PRD_000162 C16 H21  SING N N 42  
PRD_000162 C17 O4   DOUB N N 43  
PRD_000162 C18 O5   SING N N 44  
PRD_000162 C18 H22  SING N N 45  
PRD_000162 C18 H23  SING N N 46  
PRD_000162 O5  H24  SING N N 47  
PRD_000162 N4  C19  SING N N 48  
PRD_000162 N4  H25  SING N N 49  
PRD_000162 C19 C20  SING N N 50  
PRD_000162 C19 C21  SING N N 51  
PRD_000162 C19 C22  SING N N 52  
PRD_000162 C20 O6   DOUB N N 53  
PRD_000162 C21 H26  SING N N 54  
PRD_000162 C21 H27  SING N N 55  
PRD_000162 C21 H28  SING N N 56  
PRD_000162 C22 H29  SING N N 57  
PRD_000162 C22 H30  SING N N 58  
PRD_000162 C22 H31  SING N N 59  
PRD_000162 N5  C23  SING N N 60  
PRD_000162 N5  H32  SING N N 61  
PRD_000162 C23 C24  SING N N 62  
PRD_000162 C23 C26  SING N N 63  
PRD_000162 C23 C27  SING N N 64  
PRD_000162 C24 C25  SING N N 65  
PRD_000162 C24 H33  SING N N 66  
PRD_000162 C24 H34  SING N N 67  
PRD_000162 C25 H35  SING N N 68  
PRD_000162 C25 H36  SING N N 69  
PRD_000162 C25 H37  SING N N 70  
PRD_000162 C26 H38  SING N N 71  
PRD_000162 C26 H39  SING N N 72  
PRD_000162 C26 H40  SING N N 73  
PRD_000162 C27 O7   DOUB N N 74  
PRD_000162 N6  C28  SING N N 75  
PRD_000162 N6  H41  SING N N 76  
PRD_000162 C28 C29  SING N N 77  
PRD_000162 C28 C30  SING N N 78  
PRD_000162 C28 H42  SING N N 79  
PRD_000162 C29 O8   DOUB N N 80  
PRD_000162 C30 C31  SING N N 81  
PRD_000162 C30 H43  SING N N 82  
PRD_000162 C30 H44  SING N N 83  
PRD_000162 C31 C32  SING N N 84  
PRD_000162 C31 C33  SING N N 85  
PRD_000162 C31 H45  SING N N 86  
PRD_000162 C32 H46  SING N N 87  
PRD_000162 C32 H47  SING N N 88  
PRD_000162 C32 H48  SING N N 89  
PRD_000162 C33 H49  SING N N 90  
PRD_000162 C33 H50  SING N N 91  
PRD_000162 C33 H51  SING N N 92  
PRD_000162 N7  C34  SING N N 93  
PRD_000162 N7  H52  SING N N 94  
PRD_000162 C34 C35  SING N N 95  
PRD_000162 C34 C36  SING N N 96  
PRD_000162 C34 H53  SING N N 97  
PRD_000162 C35 O9   DOUB N N 98  
PRD_000162 C36 C37  SING N N 99  
PRD_000162 C36 H54  SING N N 100 
PRD_000162 C36 H55  SING N N 101 
PRD_000162 C37 C38  SING N N 102 
PRD_000162 C37 H56  SING N N 103 
PRD_000162 C37 H57  SING N N 104 
PRD_000162 C38 O10  DOUB N N 105 
PRD_000162 C38 N8   SING N N 106 
PRD_000162 N8  H58  SING N N 107 
PRD_000162 N8  H59  SING N N 108 
PRD_000162 N9  C39  SING N N 109 
PRD_000162 N9  H60  SING N N 110 
PRD_000162 C39 C40  SING N N 111 
PRD_000162 C39 H61  SING N N 112 
PRD_000162 C39 H62  SING N N 113 
PRD_000162 C40 O11  DOUB N N 114 
PRD_000162 N10 C41  SING N N 115 
PRD_000162 N10 H63  SING N N 116 
PRD_000162 C41 C42  SING N N 117 
PRD_000162 C41 C43  SING N N 118 
PRD_000162 C41 C44  SING N N 119 
PRD_000162 C42 O12  DOUB N N 120 
PRD_000162 C43 H64  SING N N 121 
PRD_000162 C43 H65  SING N N 122 
PRD_000162 C43 H66  SING N N 123 
PRD_000162 C44 H67  SING N N 124 
PRD_000162 C44 H68  SING N N 125 
PRD_000162 C44 H69  SING N N 126 
PRD_000162 N11 C45  SING N N 127 
PRD_000162 N11 H70  SING N N 128 
PRD_000162 C45 C46  SING N N 129 
PRD_000162 C45 C47  SING N N 130 
PRD_000162 C45 C48  SING N N 131 
PRD_000162 C46 O13  DOUB N N 132 
PRD_000162 C47 H71  SING N N 133 
PRD_000162 C47 H72  SING N N 134 
PRD_000162 C47 H73  SING N N 135 
PRD_000162 C48 H74  SING N N 136 
PRD_000162 C48 H75  SING N N 137 
PRD_000162 C48 H76  SING N N 138 
PRD_000162 N12 C49  SING N N 139 
PRD_000162 N12 H77  SING N N 140 
PRD_000162 C49 C50  SING N N 141 
PRD_000162 C49 C51  SING N N 142 
PRD_000162 C49 H78  SING N N 143 
PRD_000162 C50 O14  DOUB N N 144 
PRD_000162 C51 H79  SING N N 145 
PRD_000162 C51 H80  SING N N 146 
PRD_000162 C51 H81  SING N N 147 
PRD_000162 N13 C52  SING N N 148 
PRD_000162 N13 H82  SING N N 149 
PRD_000162 C52 C53  SING N N 150 
PRD_000162 C52 C54  SING N N 151 
PRD_000162 C52 H83  SING N N 152 
PRD_000162 C53 O15  DOUB N N 153 
PRD_000162 C54 H84  SING N N 154 
PRD_000162 C54 H85  SING N N 155 
PRD_000162 C54 H86  SING N N 156 
PRD_000162 N14 C55  SING N N 157 
PRD_000162 N14 H87  SING N N 158 
PRD_000162 C55 C56  SING N N 159 
PRD_000162 C55 C57  SING N N 160 
PRD_000162 C55 C58  SING N N 161 
PRD_000162 C56 O16  DOUB N N 162 
PRD_000162 C57 H88  SING N N 163 
PRD_000162 C57 H89  SING N N 164 
PRD_000162 C57 H90  SING N N 165 
PRD_000162 C58 H91  SING N N 166 
PRD_000162 C58 H92  SING N N 167 
PRD_000162 C58 H93  SING N N 168 
PRD_000162 N15 C59  SING N N 169 
PRD_000162 N15 C63  SING N N 170 
PRD_000162 C59 C60  SING N N 171 
PRD_000162 C59 C61  SING N N 172 
PRD_000162 C59 H94  SING N N 173 
PRD_000162 C60 O17  DOUB N N 174 
PRD_000162 C61 C62  SING N N 175 
PRD_000162 C61 H95  SING N N 176 
PRD_000162 C61 H96  SING N N 177 
PRD_000162 C62 C63  SING N N 178 
PRD_000162 C62 H97  SING N N 179 
PRD_000162 C62 H98  SING N N 180 
PRD_000162 C63 H99  SING N N 181 
PRD_000162 C63 H100 SING N N 182 
PRD_000162 N16 C64  SING N N 183 
PRD_000162 N16 H101 SING N N 184 
PRD_000162 C64 C65  SING N N 185 
PRD_000162 C64 C66  SING N N 186 
PRD_000162 C64 C67  SING N N 187 
PRD_000162 C65 O18  DOUB N N 188 
PRD_000162 C66 H102 SING N N 189 
PRD_000162 C66 H103 SING N N 190 
PRD_000162 C66 H104 SING N N 191 
PRD_000162 C67 H105 SING N N 192 
PRD_000162 C67 H106 SING N N 193 
PRD_000162 C67 H107 SING N N 194 
PRD_000162 N17 C68  SING N N 195 
PRD_000162 N17 H108 SING N N 196 
PRD_000162 C68 C69  SING N N 197 
PRD_000162 C68 C70  SING N N 198 
PRD_000162 C68 C71  SING N N 199 
PRD_000162 C69 O19  DOUB N N 200 
PRD_000162 C70 H109 SING N N 201 
PRD_000162 C70 H110 SING N N 202 
PRD_000162 C70 H111 SING N N 203 
PRD_000162 C71 H112 SING N N 204 
PRD_000162 C71 H113 SING N N 205 
PRD_000162 C71 H114 SING N N 206 
PRD_000162 N18 C72  SING N N 207 
PRD_000162 N18 H115 SING N N 208 
PRD_000162 C72 C73  SING N N 209 
PRD_000162 C72 C74  SING N N 210 
PRD_000162 C72 C75  SING N N 211 
PRD_000162 C73 O20  DOUB N N 212 
PRD_000162 C74 H116 SING N N 213 
PRD_000162 C74 H117 SING N N 214 
PRD_000162 C74 H118 SING N N 215 
PRD_000162 C75 H119 SING N N 216 
PRD_000162 C75 H120 SING N N 217 
PRD_000162 C75 H121 SING N N 218 
PRD_000162 N19 C76  SING N N 219 
PRD_000162 N19 H122 SING N N 220 
PRD_000162 C76 C77  SING N N 221 
PRD_000162 C76 C78  SING N N 222 
PRD_000162 C76 H123 SING N N 223 
PRD_000162 C77 O21  DOUB N N 224 
PRD_000162 C78 C79  SING N N 225 
PRD_000162 C78 H124 SING N N 226 
PRD_000162 C78 H125 SING N N 227 
PRD_000162 C79 C80  SING N N 228 
PRD_000162 C79 H126 SING N N 229 
PRD_000162 C79 H127 SING N N 230 
PRD_000162 C80 O22  DOUB N N 231 
PRD_000162 C80 N20  SING N N 232 
PRD_000162 N20 H128 SING N N 233 
PRD_000162 N20 H129 SING N N 234 
PRD_000162 N21 C81  SING N N 235 
PRD_000162 N21 H130 SING N N 236 
PRD_000162 C81 C82  SING N N 237 
PRD_000162 C81 C91  SING N N 238 
PRD_000162 C81 H131 SING N N 239 
PRD_000162 C82 C83  SING N N 240 
PRD_000162 C82 H132 SING N N 241 
PRD_000162 C82 H133 SING N N 242 
PRD_000162 C83 C84  DOUB Y N 243 
PRD_000162 C83 C85  SING Y N 244 
PRD_000162 C84 N22  SING Y N 245 
PRD_000162 C84 H134 SING N N 246 
PRD_000162 C85 C86  SING Y N 247 
PRD_000162 C85 C87  DOUB Y N 248 
PRD_000162 C86 C88  DOUB Y N 249 
PRD_000162 C86 H135 SING N N 250 
PRD_000162 C87 N22  SING Y N 251 
PRD_000162 C87 C89  SING Y N 252 
PRD_000162 N22 H136 SING N N 253 
PRD_000162 C88 C90  SING Y N 254 
PRD_000162 C88 H137 SING N N 255 
PRD_000162 C89 C90  DOUB Y N 256 
PRD_000162 C89 H138 SING N N 257 
PRD_000162 C90 H139 SING N N 258 
PRD_000162 C91 O23  SING N N 259 
PRD_000162 C91 H140 SING N N 260 
PRD_000162 C91 H141 SING N N 261 
PRD_000162 O23 H142 SING N N 262 
PRD_000162 C1  N1   SING N N 263 
PRD_000162 C4  N2   SING N N 264 
PRD_000162 C13 N3   SING N N 265 
PRD_000162 C17 N4   SING N N 266 
PRD_000162 C20 N5   SING N N 267 
PRD_000162 C27 N6   SING N N 268 
PRD_000162 C40 N10  SING N N 269 
PRD_000162 C42 N11  SING N N 270 
PRD_000162 C46 N12  SING N N 271 
PRD_000162 C53 N14  SING N N 272 
PRD_000162 C56 N15  SING N N 273 
PRD_000162 C60 N16  SING N N 274 
PRD_000162 C65 N17  SING N N 275 
PRD_000162 C69 N18  SING N N 276 
PRD_000162 C73 N19  SING N N 277 
PRD_000162 C77 N21  SING N N 278 
PRD_000162 C29 N7   SING N N 279 
PRD_000162 C35 N9   SING N N 280 
PRD_000162 C50 N13  SING N N 281 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
PRD_000162 InChI            InChI                1.03  "InChI=1S/C91H142N22O23/c1-24-91(23,112-80(134)88(17,18)107-72(126)61(47-115)103-75(129)83(7,8)106-71(125)60(98-51(6)116)42-52-31-26-25-27-32-52)81(135)102-59(41-48(2)3)70(124)100-57(36-38-63(92)117)68(122)95-45-65(119)104-86(13,14)77(131)109-84(9,10)74(128)97-49(4)66(120)96-50(5)67(121)105-90(21,22)82(136)113-40-30-35-62(113)73(127)108-87(15,16)78(132)111-89(19,20)79(133)110-85(11,12)76(130)101-58(37-39-64(93)118)69(123)99-54(46-114)43-53-44-94-56-34-29-28-33-55(53)56/h25-29,31-34,44,48-50,54,57-62,94,114-115H,24,30,35-43,45-47H2,1-23H3,(H2,92,117)(H2,93,118)(H,95,122)(H,96,120)(H,97,128)(H,98,116)(H,99,123)(H,100,124)(H,101,130)(H,102,135)(H,103,129)(H,104,119)(H,105,121)(H,106,125)(H,107,126)(H,108,127)(H,109,131)(H,110,133)(H,111,132)(H,112,134)/t49-,50-,54-,57-,58-,59-,60-,61-,62-,91+/m0/s1" 
PRD_000162 InChIKey         InChI                1.03  LUHAJQGZRAIJDS-VVCGERNOSA-N                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                             
PRD_000162 SMILES_CANONICAL CACTVS               3.370 "CC[C@@](C)(NC(=O)C(C)(C)NC(=O)[C@H](CO)NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N2CCC[C@H]2C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)Cc3c[nH]c4ccccc34"                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                 
PRD_000162 SMILES           CACTVS               3.370 "CC[C](C)(NC(=O)C(C)(C)NC(=O)[CH](CO)NC(=O)C(C)(C)NC(=O)[CH](Cc1ccccc1)NC(C)=O)C(=O)N[CH](CC(C)C)C(=O)N[CH](CCC(N)=O)C(=O)NCC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[CH](C)C(=O)N[CH](C)C(=O)NC(C)(C)C(=O)N2CCC[CH]2C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](CO)Cc3c[nH]c4ccccc34"                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                 
PRD_000162 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@](C)(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](Cc2c[nH]c3c2cccc3)CO)NC(=O)C(C)(C)NC(=O)[C@H](CO)NC(=O)C(C)(C)NC(=O)[C@H](Cc4ccccc4)NC(=O)C"                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                 
PRD_000162 SMILES           "OpenEye OEToolkits" 1.7.6 "CCC(C)(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NCC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(=O)N)C(=O)NC(Cc2c[nH]c3c2cccc3)CO)NC(=O)C(C)(C)NC(=O)C(CO)NC(=O)C(C)(C)NC(=O)C(Cc4ccccc4)NC(=O)C"                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           PRD_000162 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   1.7.6 
_pdbx_chem_comp_identifier.identifier        "(2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-phenyl-propanoyl]amino]-2-methyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-2-methyl-propanoyl]amino]-2-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-N-[2-[[1-[[1-[[(2S)-1-[[(2S)-1-[[1-[(2S)-2-[[1-[[1-[[1-[[(2S)-5-azanyl-1-[[(2S)-1-(1H-indol-3-yl)-3-oxidanyl-propan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-2-methyl-1-oxidanylidene-propan-2-yl]amino]-2-methyl-1-oxidanylidene-propan-2-yl]amino]-2-methyl-1-oxidanylidene-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-2-methyl-1-oxidanylidene-propan-2-yl]amino]-2-methyl-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]pentanediamide" 
# 
