data_PRDCC_000920
# 
_chem_comp.id                                    PRD_000920 
_chem_comp.name                                  "SAMAROSPORIN I" 
_chem_comp.formula                               "C77 H120 N16 O19" 
_chem_comp.formula_weight                        1573.872 
_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_000920 C1   C1   C 0 1 N N N 14.843 3.351  30.322 -10.160 -1.747  -1.968 ACE 1  C    polymer 1 1 1   ? ? ? 
PRD_000920 O1   O1   O 0 1 N N N 14.883 4.472  29.898 -11.303 -1.474  -1.667 ACE 1  O    polymer 1 1 2   ? ? ? 
PRD_000920 C2   C2   C 0 1 N N N 15.285 2.976  31.733 -9.753  -3.186  -2.149 ACE 1  CH3  polymer 1 1 3   ? ? ? 
PRD_000920 N1   N1   N 0 1 N N N 14.405 2.329  29.565 -9.257  -0.763  -2.146 PHE 2  N    polymer 1 1 4   ? ? ? 
PRD_000920 C3   C3   C 0 1 N N S 14.007 2.528  28.184 -9.654  0.637   -1.975 PHE 2  CA   polymer 1 1 5   ? ? ? 
PRD_000920 C4   C4   C 0 1 N N N 12.619 2.031  27.855 -10.153 0.850   -0.569 PHE 2  C    polymer 1 1 6   ? ? ? 
PRD_000920 O2   O2   O 0 1 N N N 12.166 2.292  26.729 -10.518 -0.097  0.095  PHE 2  O    polymer 1 1 7   ? ? ? 
PRD_000920 C5   C5   C 0 1 N N N 15.056 1.964  27.215 -10.769 0.974   -2.968 PHE 2  CB   polymer 1 1 8   ? ? ? 
PRD_000920 C6   C6   C 0 1 Y N N 15.311 0.492  27.447 -10.234 0.880   -4.374 PHE 2  CG   polymer 1 1 9   ? ? ? 
PRD_000920 C7   C7   C 0 1 Y N N 14.480 -0.508 27.006 -10.303 -0.318  -5.060 PHE 2  CD1  polymer 1 1 10  ? ? ? 
PRD_000920 C8   C8   C 0 1 Y N N 16.405 0.107  28.214 -9.682  1.993   -4.979 PHE 2  CD2  polymer 1 1 11  ? ? ? 
PRD_000920 C9   C9   C 0 1 Y N N 14.733 -1.848 27.384 -9.813  -0.405  -6.350 PHE 2  CE1  polymer 1 1 12  ? ? ? 
PRD_000920 C10  C10  C 0 1 Y N N 16.630 -1.219 28.532 -9.191  1.906   -6.269 PHE 2  CE2  polymer 1 1 13  ? ? ? 
PRD_000920 C11  C11  C 0 1 Y N N 15.768 -2.185 28.116 -9.255  0.707   -6.953 PHE 2  CZ   polymer 1 1 14  ? ? ? 
PRD_000920 N2   N2   N 0 1 N N N 11.898 1.360  28.760 -10.193 2.093   -0.050 AIB 3  N    polymer 1 1 15  ? ? ? 
PRD_000920 C12  C12  C 0 1 N N N 10.560 0.883  28.448 -10.677 2.300   1.317  AIB 3  CA   polymer 1 1 16  ? ? ? 
PRD_000920 C13  C13  C 0 1 N N N 9.728  2.047  27.903 -10.621 3.768   1.653  AIB 3  C    polymer 1 1 17  ? ? ? 
PRD_000920 O3   O3   O 0 1 N N N 8.969  1.906  26.935 -11.472 4.261   2.363  AIB 3  O    polymer 1 1 18  ? ? ? 
PRD_000920 C14  C14  C 0 1 N N N 9.891  0.403  29.745 -12.121 1.807   1.427  AIB 3  CB1  polymer 1 1 19  ? ? ? 
PRD_000920 C15  C15  C 0 1 N N N 10.610 -0.250 27.430 -9.796  1.519   2.295  AIB 3  CB2  polymer 1 1 20  ? ? ? 
PRD_000920 N3   N3   N 0 1 N N N 9.802  3.203  28.599 -9.625  4.533   1.165  AIB 4  N    polymer 1 1 21  ? ? ? 
PRD_000920 C16  C16  C 0 1 N N N 8.955  4.347  28.287 -9.570  5.960   1.492  AIB 4  CA   polymer 1 1 22  ? ? ? 
PRD_000920 C17  C17  C 0 1 N N N 9.121  4.732  26.806 -8.369  6.582   0.826  AIB 4  C    polymer 1 1 23  ? ? ? 
PRD_000920 O4   O4   O 0 1 N N N 8.172  5.172  26.159 -8.427  7.719   0.410  AIB 4  O    polymer 1 1 24  ? ? ? 
PRD_000920 C18  C18  C 0 1 N N N 9.417  5.521  29.127 -10.842 6.647   0.992  AIB 4  CB1  polymer 1 1 25  ? ? ? 
PRD_000920 C19  C19  C 0 1 N N N 7.496  4.013  28.609 -9.459  6.133   3.008  AIB 4  CB2  polymer 1 1 26  ? ? ? 
PRD_000920 N4   N4   N 0 1 N N N 10.340 4.640  26.284 -7.230  5.873   0.694  AIB 5  N    polymer 1 1 27  ? ? ? 
PRD_000920 C20  C20  C 0 1 N N N 10.646 5.069  24.916 -6.062  6.478   0.047  AIB 5  CA   polymer 1 1 28  ? ? ? 
PRD_000920 C21  C21  C 0 1 N N N 9.662  4.368  23.951 -4.929  5.484   0.026  AIB 5  C    polymer 1 1 29  ? ? ? 
PRD_000920 O5   O5   O 0 1 N N N 9.037  4.974  23.090 -4.165  5.457   -0.915 AIB 5  O    polymer 1 1 30  ? ? ? 
PRD_000920 C22  C22  C 0 1 N N N 12.077 4.615  24.579 -6.421  6.873   -1.387 AIB 5  CB1  polymer 1 1 31  ? ? ? 
PRD_000920 C23  C23  C 0 1 N N N 10.537 6.571  24.782 -5.635  7.723   0.827  AIB 5  CB2  polymer 1 1 32  ? ? ? 
PRD_000920 N5   N5   N 0 1 N N N 9.542  3.035  24.104 -4.766  4.627   1.053  VAL 6  N    polymer 1 1 33  ? ? ? 
PRD_000920 C24  C24  C 0 1 N N S 8.690  2.289  23.234 -3.664  3.661   1.033  VAL 6  CA   polymer 1 1 34  ? ? ? 
PRD_000920 C25  C25  C 0 1 N N N 7.253  2.441  23.604 -4.020  2.476   1.893  VAL 6  C    polymer 1 1 35  ? ? ? 
PRD_000920 O6   O6   O 0 1 N N N 6.364  2.519  22.743 -5.017  2.504   2.582  VAL 6  O    polymer 1 1 36  ? ? ? 
PRD_000920 C26  C26  C 0 1 N N N 8.886  0.774  23.333 -2.396  4.323   1.575  VAL 6  CB   polymer 1 1 37  ? ? ? 
PRD_000920 C27  C27  C 0 1 N N N 8.036  -0.082 22.466 -2.023  5.514   0.690  VAL 6  CG1  polymer 1 1 38  ? ? ? 
PRD_000920 C28  C28  C 0 1 N N N 10.207 0.569  22.778 -2.646  4.809   3.004  VAL 6  CG2  polymer 1 1 39  ? ? ? 
PRD_000920 N6   N6   N 0 1 N N N 6.931  2.427  24.920 -3.228  1.385   1.896  GLY 7  N    polymer 1 1 40  ? ? ? 
PRD_000920 C29  C29  C 0 1 N N N 5.547  2.473  25.300 -3.630  0.191   2.646  GLY 7  CA   polymer 1 1 41  ? ? ? 
PRD_000920 C30  C30  C 0 1 N N N 4.795  3.729  24.882 -2.580  -0.878  2.487  GLY 7  C    polymer 1 1 42  ? ? ? 
PRD_000920 O7   O7   O 0 1 N N N 3.658  3.691  24.470 -1.593  -0.664  1.815  GLY 7  O    polymer 1 1 43  ? ? ? 
PRD_000920 N7   N7   N 0 1 N N N 5.478  4.884  24.986 -2.737  -2.071  3.093  LEU 8  N    polymer 1 1 44  ? ? ? 
PRD_000920 C31  C31  C 0 1 N N S 4.835  6.130  24.613 -1.667  -3.071  3.031  LEU 8  CA   polymer 1 1 45  ? ? ? 
PRD_000920 C32  C32  C 0 1 N N N 4.675  6.258  23.107 -2.265  -4.452  3.109  LEU 8  C    polymer 1 1 46  ? ? ? 
PRD_000920 O8   O8   O 0 1 N N N 3.682  6.824  22.623 -3.393  -4.602  3.529  LEU 8  O    polymer 1 1 47  ? ? ? 
PRD_000920 C33  C33  C 0 1 N N N 5.560  7.327  25.219 -0.707  -2.864  4.204  LEU 8  CB   polymer 1 1 48  ? ? ? 
PRD_000920 C34  C34  C 0 1 N N N 5.708  7.266  26.766 0.460   -3.847  4.087  LEU 8  CG   polymer 1 1 49  ? ? ? 
PRD_000920 C35  C35  C 0 1 N N N 6.346  8.540  27.265 1.264   -3.536  2.823  LEU 8  CD1  polymer 1 1 50  ? ? ? 
PRD_000920 C36  C36  C 0 1 N N N 4.452  6.869  27.494 1.365   -3.711  5.313  LEU 8  CD2  polymer 1 1 51  ? ? ? 
PRD_000920 N8   N8   N 0 1 N N N 5.653  5.767  22.348 -1.547  -5.521  2.712  AIB 9  N    polymer 1 1 52  ? ? ? 
PRD_000920 C37  C37  C 0 1 N N N 5.646  5.736  20.857 -2.161  -6.850  2.692  AIB 9  CA   polymer 1 1 53  ? ? ? 
PRD_000920 C38  C38  C 0 1 N N N 4.555  4.789  20.354 -1.153  -7.863  2.213  AIB 9  C    polymer 1 1 54  ? ? ? 
PRD_000920 O9   O9   O 0 1 N N N 3.952  5.009  19.299 -1.156  -8.985  2.673  AIB 9  O    polymer 1 1 55  ? ? ? 
PRD_000920 C39  C39  C 0 1 N N N 6.974  5.140  20.409 -2.624  -7.219  4.103  AIB 9  CB1  polymer 1 1 56  ? ? ? 
PRD_000920 C40  C40  C 0 1 N N N 5.469  7.127  20.274 -3.365  -6.842  1.747  AIB 9  CB2  polymer 1 1 57  ? ? ? 
PRD_000920 N9   N9   N 0 1 N N N 4.388  3.653  21.050 -0.249  -7.521  1.274  AIB 10 N    polymer 1 1 58  ? ? ? 
PRD_000920 C41  C41  C 0 1 N N N 3.763  2.450  20.460 0.731   -8.506  0.808  AIB 10 CA   polymer 1 1 59  ? ? ? 
PRD_000920 C42  C42  C 0 1 N N N 2.403  2.742  19.860 1.609   -7.881  -0.245 AIB 10 C    polymer 1 1 60  ? ? ? 
PRD_000920 O10  O10  O 0 1 N N N 2.094  2.212  18.772 2.811   -8.039  -0.205 AIB 10 O    polymer 1 1 61  ? ? ? 
PRD_000920 C43  C43  C 0 1 N N N 3.576  1.394  21.576 1.594   -8.963  1.986  AIB 10 CB1  polymer 1 1 62  ? ? ? 
PRD_000920 C44  C44  C 0 1 N N N 4.703  1.888  19.413 -0.000  -9.711  0.214  AIB 10 CB2  polymer 1 1 63  ? ? ? 
PRD_000920 N10  N10  N 0 1 N N N 1.506  3.508  20.514 1.059   -7.146  -1.232 HYP 11 N    polymer 1 1 64  ? ? ? 
PRD_000920 C45  C45  C 0 1 N N S 0.181  3.690  19.936 1.800   -6.387  -2.250 HYP 11 CA   polymer 1 1 65  ? ? ? 
PRD_000920 C46  C46  C 0 1 N N N 0.155  4.409  18.599 2.677   -5.358  -1.584 HYP 11 C    polymer 1 1 66  ? ? ? 
PRD_000920 O11  O11  O 0 1 N N N -0.867 4.405  17.928 2.689   -5.262  -0.375 HYP 11 O    polymer 1 1 67  ? ? ? 
PRD_000920 C47  C47  C 0 1 N N N -0.567 4.532  20.995 0.758   -5.686  -3.147 HYP 11 CB   polymer 1 1 68  ? ? ? 
PRD_000920 C48  C48  C 0 1 N N R 0.201  4.285  22.276 -0.501  -5.633  -2.241 HYP 11 CG   polymer 1 1 69  ? ? ? 
PRD_000920 C49  C49  C 0 1 N N N 1.619  4.182  21.820 -0.386  -6.975  -1.473 HYP 11 CD   polymer 1 1 70  ? ? ? 
PRD_000920 O12  O12  O 0 1 N N N -0.157 3.030  22.882 -1.695  -5.595  -3.026 HYP 11 OD1  polymer 1 1 71  ? ? ? 
PRD_000920 N11  N11  N 0 1 N N N 1.250  5.087  18.238 3.449   -4.545  -2.332 GLN 12 N    polymer 1 1 72  ? ? ? 
PRD_000920 C50  C50  C 0 1 N N S 1.316  5.780  16.985 4.303   -3.546  -1.685 GLN 12 CA   polymer 1 1 73  ? ? ? 
PRD_000920 C51  C51  C 0 1 N N N 1.796  4.888  15.833 4.567   -2.414  -2.645 GLN 12 C    polymer 1 1 74  ? ? ? 
PRD_000920 O13  O13  O 0 1 N N N 1.705  5.314  14.665 4.089   -2.440  -3.759 GLN 12 O    polymer 1 1 75  ? ? ? 
PRD_000920 C52  C52  C 0 1 N N N 2.220  7.003  17.071 5.629   -4.192  -1.281 GLN 12 CB   polymer 1 1 76  ? ? ? 
PRD_000920 C53  C53  C 0 1 N N N 1.912  7.896  18.288 5.373   -5.258  -0.214 GLN 12 CG   polymer 1 1 77  ? ? ? 
PRD_000920 C54  C54  C 0 1 N N N 0.458  8.207  18.438 6.680   -5.894  0.184  GLN 12 CD   polymer 1 1 78  ? ? ? 
PRD_000920 O14  O14  O 0 1 N N N -0.257 8.497  17.464 7.714   -5.531  -0.335 GLN 12 OE1  polymer 1 1 79  ? ? ? 
PRD_000920 N12  N12  N 0 1 N N N -0.039 8.172  19.657 6.700   -6.867  1.117  GLN 12 NE2  polymer 1 1 80  ? ? ? 
PRD_000920 N13  N13  N 0 1 N N N 2.295  3.697  16.139 5.333   -1.373  -2.264 DIV 13 N    polymer 1 1 81  ? ? ? 
PRD_000920 C55  C55  C 0 1 N N R 2.901  2.827  15.125 5.590   -0.273  -3.197 DIV 13 CA   polymer 1 1 82  ? ? ? 
PRD_000920 C56  C56  C 0 1 N N N 4.205  3.473  14.628 6.307   -0.812  -4.436 DIV 13 CB1  polymer 1 1 83  ? ? ? 
PRD_000920 C57  C57  C 0 1 N N N 5.172  3.827  15.747 7.573   -1.558  -4.010 DIV 13 CG1  polymer 1 1 84  ? ? ? 
PRD_000920 C58  C58  C 0 1 N N N 3.212  1.450  15.749 4.262   0.364   -3.612 DIV 13 CB2  polymer 1 1 85  ? ? ? 
PRD_000920 C59  C59  C 0 1 N N N 1.954  2.608  13.934 6.456   0.763   -2.526 DIV 13 C    polymer 1 1 86  ? ? ? 
PRD_000920 O15  O15  O 0 1 N N N 2.409  2.580  12.789 7.457   1.166   -3.079 DIV 13 O    polymer 1 1 87  ? ? ? 
PRD_000920 N14  N14  N 0 1 N N N 0.646  2.439  14.151 6.118   1.240   -1.312 HYP 14 N    polymer 1 1 88  ? ? ? 
PRD_000920 C60  C60  C 0 1 N N S -0.211 2.124  12.995 6.821   2.307   -0.585 HYP 14 CA   polymer 1 1 89  ? ? ? 
PRD_000920 C61  C61  C 0 1 N N N -0.353 3.224  11.999 8.253   1.905   -0.344 HYP 14 C    polymer 1 1 90  ? ? ? 
PRD_000920 O16  O16  O 0 1 N N N -0.864 2.964  10.885 8.657   0.832   -0.739 HYP 14 O    polymer 1 1 91  ? ? ? 
PRD_000920 C62  C62  C 0 1 N N N -1.532 1.687  13.602 6.095   2.496   0.764  HYP 14 CB   polymer 1 1 92  ? ? ? 
PRD_000920 C63  C63  C 0 1 N N R -1.126 1.154  14.983 5.370   1.139   0.962  HYP 14 CG   polymer 1 1 93  ? ? ? 
PRD_000920 C64  C64  C 0 1 N N N -0.102 2.191  15.407 4.978   0.783   -0.496 HYP 14 CD   polymer 1 1 94  ? ? ? 
PRD_000920 O17  O17  O 0 1 N N N -0.535 -0.109 14.781 4.207   1.295   1.779  HYP 14 OD1  polymer 1 1 95  ? ? ? 
PRD_000920 N15  N15  N 0 1 N N N 0.101  4.451  12.312 9.086   2.739   0.310  AIB 15 N    polymer 1 1 96  ? ? ? 
PRD_000920 C65  C65  C 0 1 N N N 0.166  5.531  11.304 10.479  2.349   0.544  AIB 15 CA   polymer 1 1 97  ? ? ? 
PRD_000920 C66  C66  C 0 1 N N N 0.934  5.039  10.089 11.190  3.448   1.290  AIB 15 C    polymer 1 1 98  ? ? ? 
PRD_000920 O18  O18  O 0 1 N N N 0.778  5.603  8.980  12.042  3.173   2.108  AIB 15 O    polymer 1 1 99  ? ? ? 
PRD_000920 C67  C67  C 0 1 N N N 0.957  6.681  11.922 10.516  1.063   1.373  AIB 15 CB1  polymer 1 1 100 ? ? ? 
PRD_000920 C68  C68  C 0 1 N N N -1.238 5.983  10.936 11.174  2.110   -0.798 AIB 15 CB2  polymer 1 1 101 ? ? ? 
PRD_000920 N16  N16  N 0 1 N N N 1.828  4.037  10.221 10.880  4.737   1.047  PHL 16 N    polymer 1 1 102 ? ? ? 
PRD_000920 C69  C69  C 0 1 N N S 2.410  3.309  9.117  11.572  5.806   1.772  PHL 16 CA   polymer 1 1 103 ? ? ? 
PRD_000920 C70  C70  C 0 1 N N N 1.351  2.516  8.374  10.877  6.044   3.114  PHL 16 C    polymer 1 1 104 ? ? ? 
PRD_000920 O19  O19  O 0 1 N N N 0.763  1.508  9.194  9.555   6.537   2.885  PHL 16 O    polymer 1 1 105 ? ? ? 
PRD_000920 C71  C71  C 0 1 N N N 3.543  2.412  9.597  11.534  7.091   0.943  PHL 16 CB   polymer 1 1 106 ? ? ? 
PRD_000920 C72  C72  C 0 1 Y N N 4.905  3.047  9.735  12.324  6.894   -0.326 PHL 16 CG   polymer 1 1 107 ? ? ? 
PRD_000920 C73  C73  C 0 1 Y N N 6.024  2.406  9.201  11.698  6.417   -1.462 PHL 16 CD1  polymer 1 1 108 ? ? ? 
PRD_000920 C74  C74  C 0 1 Y N N 5.124  4.253  10.389 13.673  7.195   -0.354 PHL 16 CD2  polymer 1 1 109 ? ? ? 
PRD_000920 C75  C75  C 0 1 Y N N 7.285  2.946  9.291  12.423  6.236   -2.626 PHL 16 CE1  polymer 1 1 110 ? ? ? 
PRD_000920 C76  C76  C 0 1 Y N N 6.405  4.792  10.472 14.397  7.015   -1.517 PHL 16 CE2  polymer 1 1 111 ? ? ? 
PRD_000920 C77  C77  C 0 1 Y N N 7.464  4.168  9.929  13.773  6.533   -2.652 PHL 16 CZ   polymer 1 1 112 ? ? ? 
PRD_000920 H1   H1   H 0 1 N N N 15.629 3.877  32.262 -10.612 -3.833  -1.970 ACE 1  H1   polymer 1 1 113 ? ? ? 
PRD_000920 H2   H2   H 0 1 N N N 14.438 2.533  32.277 -9.391  -3.336  -3.166 ACE 1  H2   polymer 1 1 114 ? ? ? 
PRD_000920 H3   H3   H 0 1 N N N 16.107 2.247  31.678 -8.960  -3.431  -1.442 ACE 1  H3   polymer 1 1 115 ? ? ? 
PRD_000920 H4   H4   H 0 1 N N N 14.353 1.413  29.962 -8.343  -0.982  -2.386 PHE 2  H    polymer 1 1 116 ? ? ? 
PRD_000920 H5   H5   H 0 1 N N N 13.991 3.614  28.011 -8.796  1.283   -2.159 PHE 2  HA   polymer 1 1 117 ? ? ? 
PRD_000920 H6   H6   H 0 1 N N N 14.698 2.104  26.184 -11.592 0.271   -2.844 PHE 2  HB2  polymer 1 1 118 ? ? ? 
PRD_000920 H7   H7   H 0 1 N N N 15.999 2.514  27.354 -11.126 1.987   -2.782 PHE 2  HB3  polymer 1 1 119 ? ? ? 
PRD_000920 H8   H8   H 0 1 N N N 13.637 -0.273 26.373 -10.739 -1.186  -4.589 PHE 2  HD1  polymer 1 1 120 ? ? ? 
PRD_000920 H9   H9   H 0 1 N N N 17.093 0.860  28.569 -9.632  2.930   -4.445 PHE 2  HD2  polymer 1 1 121 ? ? ? 
PRD_000920 H10  H10  H 0 1 N N N 14.051 -2.619 27.059 -9.866  -1.341  -6.886 PHE 2  HE1  polymer 1 1 122 ? ? ? 
PRD_000920 H11  H11  H 0 1 N N N 17.497 -1.490 29.116 -8.760  2.776   -6.742 PHE 2  HE2  polymer 1 1 123 ? ? ? 
PRD_000920 H12  H12  H 0 1 N N N 15.934 -3.218 28.385 -8.872  0.639   -7.961 PHE 2  HZ   polymer 1 1 124 ? ? ? 
PRD_000920 H13  H13  H 0 1 N N N 12.285 1.184  29.665 -9.901  2.850   -0.581 AIB 3  H    polymer 1 1 125 ? ? ? 
PRD_000920 H14  H14  H 0 0 N N N 8.877  0.039  29.522 -12.162 0.745   1.184  AIB 3  HB11 polymer 1 1 126 ? ? ? 
PRD_000920 H15  H15  H 0 0 N N N 10.485 -0.412 30.184 -12.482 1.961   2.444  AIB 3  HB12 polymer 1 1 127 ? ? ? 
PRD_000920 H16  H16  H 0 0 N N N 9.832  1.239  30.458 -12.749 2.363   0.731  AIB 3  HB13 polymer 1 1 128 ? ? ? 
PRD_000920 H17  H17  H 0 0 N N N 9.588  -0.592 27.211 -8.767  1.870   2.217  AIB 3  HB21 polymer 1 1 129 ? ? ? 
PRD_000920 H18  H18  H 0 0 N N N 11.082 0.110  26.504 -10.157 1.673   3.312  AIB 3  HB22 polymer 1 1 130 ? ? ? 
PRD_000920 H19  H19  H 0 0 N N N 11.197 -1.085 27.840 -9.837  0.457   2.052  AIB 3  HB23 polymer 1 1 131 ? ? ? 
PRD_000920 H20  H20  H 0 1 N N N 10.458 3.276  29.351 -8.944  4.139   0.597  AIB 4  H    polymer 1 1 132 ? ? ? 
PRD_000920 H21  H21  H 0 0 N N N 8.791  6.398  28.908 -11.711 6.197   1.473  AIB 4  HB11 polymer 1 1 133 ? ? ? 
PRD_000920 H22  H22  H 0 0 N N N 9.330  5.266  30.193 -10.801 7.709   1.235  AIB 4  HB12 polymer 1 1 134 ? ? ? 
PRD_000920 H23  H23  H 0 0 N N N 10.466 5.751  28.890 -10.921 6.524   -0.089 AIB 4  HB13 polymer 1 1 135 ? ? ? 
PRD_000920 H24  H24  H 0 0 N N N 6.860  4.879  28.372 -8.552  5.643   3.364  AIB 4  HB21 polymer 1 1 136 ? ? ? 
PRD_000920 H25  H25  H 0 0 N N N 7.177  3.149  28.008 -9.418  7.194   3.251  AIB 4  HB22 polymer 1 1 137 ? ? ? 
PRD_000920 H26  H26  H 0 0 N N N 7.403  3.771  29.678 -10.328 5.683   3.489  AIB 4  HB23 polymer 1 1 138 ? ? ? 
PRD_000920 H27  H27  H 0 1 N N N 11.077 4.264  26.846 -7.183  4.964   1.027  AIB 5  H    polymer 1 1 139 ? ? ? 
PRD_000920 H28  H28  H 0 0 N N N 12.329 4.927  23.555 -7.241  7.591   -1.372 AIB 5  HB11 polymer 1 1 140 ? ? ? 
PRD_000920 H29  H29  H 0 0 N N N 12.783 5.074  25.286 -5.552  7.322   -1.868 AIB 5  HB12 polymer 1 1 141 ? ? ? 
PRD_000920 H30  H30  H 0 0 N N N 12.142 3.520  24.655 -6.726  5.986   -1.942 AIB 5  HB13 polymer 1 1 142 ? ? ? 
PRD_000920 H31  H31  H 0 0 N N N 10.771 6.865  23.748 -5.379  7.442   1.849  AIB 5  HB21 polymer 1 1 143 ? ? ? 
PRD_000920 H32  H32  H 0 0 N N N 9.513  6.888  25.030 -4.766  8.172   0.346  AIB 5  HB22 polymer 1 1 144 ? ? ? 
PRD_000920 H33  H33  H 0 0 N N N 11.247 7.053  25.470 -6.455  8.441   0.842  AIB 5  HB23 polymer 1 1 145 ? ? ? 
PRD_000920 H34  H34  H 0 1 N N N 10.050 2.567  24.827 -5.378  4.649   1.806  VAL 6  H    polymer 1 1 146 ? ? ? 
PRD_000920 H35  H35  H 0 1 N N N 8.837  2.602  22.190 -3.491  3.329   0.009  VAL 6  HA   polymer 1 1 147 ? ? ? 
PRD_000920 H36  H36  H 0 1 N N N 8.833  0.449  24.382 -1.580  3.600   1.575  VAL 6  HB   polymer 1 1 148 ? ? ? 
PRD_000920 H37  H37  H 0 0 N N N 8.282  -1.140 22.640 -2.839  6.236   0.690  VAL 6  HG11 polymer 1 1 149 ? ? ? 
PRD_000920 H38  H38  H 0 0 N N N 6.976  0.092  22.705 -1.119  5.985   1.076  VAL 6  HG12 polymer 1 1 150 ? ? ? 
PRD_000920 H39  H39  H 0 0 N N N 8.220  0.168  21.411 -1.845  5.167   -0.329 VAL 6  HG13 polymer 1 1 151 ? ? ? 
PRD_000920 H40  H40  H 0 0 N N N 10.453 -0.503 22.801 -2.992  3.976   3.616  VAL 6  HG21 polymer 1 1 152 ? ? ? 
PRD_000920 H41  H41  H 0 0 N N N 10.227 0.927  21.738 -1.719  5.205   3.421  VAL 6  HG22 polymer 1 1 153 ? ? ? 
PRD_000920 H42  H42  H 0 0 N N N 10.945 1.127  23.373 -3.404  5.592   2.995  VAL 6  HG23 polymer 1 1 154 ? ? ? 
PRD_000920 H43  H43  H 0 1 N N N 7.647  2.385  25.617 -2.394  1.390   1.403  GLY 7  H    polymer 1 1 155 ? ? ? 
PRD_000920 H44  H44  H 0 1 N N N 5.042  1.608  24.845 -3.736  0.444   3.701  GLY 7  HA2  polymer 1 1 156 ? ? ? 
PRD_000920 H45  H45  H 0 1 N N N 5.493  2.395  26.396 -4.582  -0.175  2.262  GLY 7  HA3  polymer 1 1 157 ? ? ? 
PRD_000920 H46  H46  H 0 1 N N N 6.421  4.883  25.318 -3.558  -2.269  3.570  LEU 8  H    polymer 1 1 158 ? ? ? 
PRD_000920 H47  H47  H 0 1 N N N 3.822  6.123  25.041 -1.123  -2.963  2.092  LEU 8  HA   polymer 1 1 159 ? ? ? 
PRD_000920 H48  H48  H 0 1 N N N 6.566  7.380  24.778 -0.326  -1.843  4.185  LEU 8  HB2  polymer 1 1 160 ? ? ? 
PRD_000920 H49  H49  H 0 1 N N N 4.998  8.237  24.962 -1.236  -3.037  5.141  LEU 8  HB3  polymer 1 1 161 ? ? ? 
PRD_000920 H50  H50  H 0 1 N N N 6.437  6.466  26.960 0.073   -4.864  4.031  LEU 8  HG   polymer 1 1 162 ? ? ? 
PRD_000920 H51  H51  H 0 0 N N N 6.450  8.495  28.359 2.049   -4.282  2.699  LEU 8  HD11 polymer 1 1 163 ? ? ? 
PRD_000920 H52  H52  H 0 0 N N N 7.339  8.656  26.807 0.602   -3.558  1.957  LEU 8  HD12 polymer 1 1 164 ? ? ? 
PRD_000920 H53  H53  H 0 0 N N N 5.714  9.398  26.992 1.713   -2.547  2.912  LEU 8  HD13 polymer 1 1 165 ? ? ? 
PRD_000920 H54  H54  H 0 0 N N N 4.645  6.851  28.577 0.792   -3.933  6.214  LEU 8  HD21 polymer 1 1 166 ? ? ? 
PRD_000920 H55  H55  H 0 0 N N N 3.656  7.596  27.276 2.196   -4.412  5.230  LEU 8  HD22 polymer 1 1 167 ? ? ? 
PRD_000920 H56  H56  H 0 0 N N N 4.136  5.869  27.162 1.751   -2.694  5.369  LEU 8  HD23 polymer 1 1 168 ? ? ? 
PRD_000920 H57  H57  H 0 1 N N N 6.454  5.390  22.814 -0.623  -5.410  2.439  AIB 9  H    polymer 1 1 169 ? ? ? 
PRD_000920 H58  H58  H 0 0 N N N 7.007  5.100  19.310 -3.353  -6.487  4.450  AIB 9  HB11 polymer 1 1 170 ? ? ? 
PRD_000920 H59  H59  H 0 0 N N N 7.800  5.766  20.778 -3.081  -8.209  4.089  AIB 9  HB12 polymer 1 1 171 ? ? ? 
PRD_000920 H60  H60  H 0 0 N N N 7.075  4.123  20.816 -1.767  -7.225  4.777  AIB 9  HB13 polymer 1 1 172 ? ? ? 
PRD_000920 H61  H61  H 0 0 N N N 5.468  7.067  19.176 -3.035  -6.579  0.742  AIB 9  HB21 polymer 1 1 173 ? ? ? 
PRD_000920 H62  H62  H 0 0 N N N 4.514  7.550  20.619 -3.822  -7.832  1.732  AIB 9  HB22 polymer 1 1 174 ? ? ? 
PRD_000920 H63  H63  H 0 0 N N N 6.296  7.771  20.606 -4.094  -6.110  2.093  AIB 9  HB23 polymer 1 1 175 ? ? ? 
PRD_000920 H64  H64  H 0 1 N N N 4.697  3.619  22.000 -0.248  -6.624  0.906  AIB 10 H    polymer 1 1 176 ? ? ? 
PRD_000920 H65  H65  H 0 0 N N N 3.111  0.491  21.153 0.959   -9.415  2.748  AIB 10 HB11 polymer 1 1 177 ? ? ? 
PRD_000920 H66  H66  H 0 0 N N N 4.556  1.136  22.004 2.323   -9.695  1.640  AIB 10 HB12 polymer 1 1 178 ? ? ? 
PRD_000920 H67  H67  H 0 0 N N N 2.928  1.805  22.364 2.114   -8.104  2.410  AIB 10 HB13 polymer 1 1 179 ? ? ? 
PRD_000920 H68  H68  H 0 0 N N N 4.255  0.991  18.961 -0.615  -9.386  -0.626 AIB 10 HB21 polymer 1 1 180 ? ? ? 
PRD_000920 H69  H69  H 0 0 N N N 4.876  2.644  18.633 0.729   -10.443 -0.133 AIB 10 HB22 polymer 1 1 181 ? ? ? 
PRD_000920 H70  H70  H 0 0 N N N 5.660  1.622  19.885 -0.635  -10.163 0.975  AIB 10 HB23 polymer 1 1 182 ? ? ? 
PRD_000920 H71  H71  H 0 1 N N N -0.323 2.718  19.834 2.410   -7.064  -2.846 HYP 11 HA   polymer 1 1 183 ? ? ? 
PRD_000920 H72  H72  H 0 1 N N N -0.549 5.599  20.729 1.088   -4.680  -3.408 HYP 11 HB2  polymer 1 1 184 ? ? ? 
PRD_000920 H73  H73  H 0 1 N N N -1.610 4.197  21.095 0.563   -6.274  -4.044 HYP 11 HB3  polymer 1 1 185 ? ? ? 
PRD_000920 H74  H74  H 0 1 N N N 0.072  5.126  22.973 -0.456  -4.783  -1.560 HYP 11 HG   polymer 1 1 186 ? ? ? 
PRD_000920 H75  H75  H 0 0 N N N 2.217  3.583  22.523 -0.769  -7.796  -2.079 HYP 11 HD22 polymer 1 1 187 ? ? ? 
PRD_000920 H76  H76  H 0 0 N N N 2.072  5.179  21.711 -0.924  -6.918  -0.527 HYP 11 HD23 polymer 1 1 188 ? ? ? 
PRD_000920 H77  H77  H 0 1 N N N 0.343  2.909  23.681 -2.508  -5.561  -2.503 HYP 11 HD1  polymer 1 1 189 ? ? ? 
PRD_000920 H78  H78  H 0 1 N N N 2.037  5.111  18.854 3.440   -4.622  -3.299 GLN 12 H    polymer 1 1 190 ? ? ? 
PRD_000920 H79  H79  H 0 1 N N N 0.307  6.134  16.727 3.801   -3.160  -0.798 GLN 12 HA   polymer 1 1 191 ? ? ? 
PRD_000920 H80  H80  H 0 1 N N N 3.264  6.663  17.141 6.088   -4.655  -2.155 GLN 12 HB2  polymer 1 1 192 ? ? ? 
PRD_000920 H81  H81  H 0 1 N N N 2.090  7.600  16.156 6.298   -3.430  -0.881 GLN 12 HB3  polymer 1 1 193 ? ? ? 
PRD_000920 H82  H82  H 0 1 N N N 2.254  7.379  19.196 4.914   -4.794  0.660  GLN 12 HG2  polymer 1 1 194 ? ? ? 
PRD_000920 H83  H83  H 0 1 N N N 2.462  8.842  18.175 4.705   -6.020  -0.614 GLN 12 HG3  polymer 1 1 195 ? ? ? 
PRD_000920 H84  H84  H 0 0 N N N -1.005 8.381  19.809 5.872   -7.157  1.532  GLN 12 HE21 polymer 1 1 196 ? ? ? 
PRD_000920 H85  H85  H 0 0 N N N 0.550  7.937  20.430 7.541   -7.277  1.373  GLN 12 HE22 polymer 1 1 197 ? ? ? 
PRD_000920 H86  H86  H 0 1 N N N 2.257  3.384  17.088 5.715   -1.352  -1.373 DIV 13 H    polymer 1 1 198 ? ? ? 
PRD_000920 H87  H87  H 0 0 N N N 4.704  2.769  13.946 5.646   -1.494  -4.970 DIV 13 HB11 polymer 1 1 199 ? ? ? 
PRD_000920 H88  H88  H 0 0 N N N 3.951  4.394  14.083 6.577   0.018   -5.090 DIV 13 HB12 polymer 1 1 200 ? ? ? 
PRD_000920 H89  H89  H 0 0 N N N 6.077  4.282  15.319 8.083   -1.941  -4.893 DIV 13 HG11 polymer 1 1 201 ? ? ? 
PRD_000920 H90  H90  H 0 0 N N N 4.692  4.540  16.434 8.234   -0.875  -3.476 DIV 13 HG12 polymer 1 1 202 ? ? ? 
PRD_000920 H91  H91  H 0 0 N N N 5.445  2.915  16.297 7.303   -2.387  -3.356 DIV 13 HG13 polymer 1 1 203 ? ? ? 
PRD_000920 H92  H92  H 0 0 N N N 3.666  0.797  14.989 3.752   0.748   -2.729 DIV 13 HB21 polymer 1 1 204 ? ? ? 
PRD_000920 H93  H93  H 0 0 N N N 3.911  1.578  16.589 4.453   1.183   -4.306 DIV 13 HB22 polymer 1 1 205 ? ? ? 
PRD_000920 H94  H94  H 0 0 N N N 2.280  0.994  16.114 3.636   -0.385  -4.097 DIV 13 HB23 polymer 1 1 206 ? ? ? 
PRD_000920 H95  H95  H 0 1 N N N 0.220  1.254  12.478 6.787   3.232   -1.160 HYP 14 HA   polymer 1 1 207 ? ? ? 
PRD_000920 H96  H96  H 0 1 N N N -2.223 2.537  13.695 6.812   2.671   1.567  HYP 14 HB2  polymer 1 1 208 ? ? ? 
PRD_000920 H97  H97  H 0 1 N N N -2.002 0.897  12.997 5.376   3.313   0.704  HYP 14 HB3  polymer 1 1 209 ? ? ? 
PRD_000920 H98  H98  H 0 1 N N N -1.985 1.129  15.670 6.044   0.393   1.383  HYP 14 HG   polymer 1 1 210 ? ? ? 
PRD_000920 H99  H99  H 0 0 N N N 0.560  1.797  16.192 4.069   1.308   -0.786 HYP 14 HD22 polymer 1 1 211 ? ? ? 
PRD_000920 H100 H100 H 0 0 N N N -0.591 3.109  15.766 4.845   -0.294  -0.600 HYP 14 HD23 polymer 1 1 212 ? ? ? 
PRD_000920 H101 H101 H 0 1 N N N -0.269 -0.472 15.618 3.720   0.473   1.930  HYP 14 HD1  polymer 1 1 213 ? ? ? 
PRD_000920 H102 H102 H 0 1 N N N 0.401  4.637  13.248 8.763   3.597   0.626  AIB 15 H    polymer 1 1 214 ? ? ? 
PRD_000920 H103 H103 H 0 0 N N N 1.028  7.508  11.200 10.001  0.268   0.834  AIB 15 HB11 polymer 1 1 215 ? ? ? 
PRD_000920 H104 H104 H 0 0 N N N 0.446  7.031  12.831 11.552  0.773   1.547  AIB 15 HB12 polymer 1 1 216 ? ? ? 
PRD_000920 H105 H105 H 0 0 N N N 1.968  6.333  12.181 10.021  1.233   2.329  AIB 15 HB13 polymer 1 1 217 ? ? ? 
PRD_000920 H106 H106 H 0 0 N N N -1.181 6.786  10.186 11.147  3.026   -1.389 AIB 15 HB21 polymer 1 1 218 ? ? ? 
PRD_000920 H107 H107 H 0 0 N N N -1.800 5.133  10.521 12.210  1.820   -0.624 AIB 15 HB22 polymer 1 1 219 ? ? ? 
PRD_000920 H108 H108 H 0 0 N N N -1.750 6.357  11.835 10.659  1.315   -1.338 AIB 15 HB23 polymer 1 1 220 ? ? ? 
PRD_000920 H109 H109 H 0 1 N N N 2.107  3.781  11.146 10.199  4.957   0.392  PHL 16 H    polymer 1 1 221 ? ? ? 
PRD_000920 H110 H110 H 0 1 N N N 2.839  4.034  8.409  12.608  5.516   1.946  PHL 16 HA   polymer 1 1 222 ? ? ? 
PRD_000920 H111 H111 H 0 1 N N N 0.562  3.205  8.038  10.824  5.107   3.668  PHL 16 HC1  polymer 1 1 223 ? ? ? 
PRD_000920 H112 H112 H 0 1 N N N 1.815  2.036  7.500  11.442  6.776   3.691  PHL 16 HC2  polymer 1 1 224 ? ? ? 
PRD_000920 H113 H113 H 0 1 N N N 0.175  1.912  9.821  9.054   6.711   3.694  PHL 16 HO   polymer 1 1 225 ? ? ? 
PRD_000920 H114 H114 H 0 1 N N N 3.259  2.017  10.584 10.501  7.333   0.693  PHL 16 HB2  polymer 1 1 226 ? ? ? 
PRD_000920 H115 H115 H 0 1 N N N 3.635  1.581  8.882  11.970  7.908   1.519  PHL 16 HB3  polymer 1 1 227 ? ? ? 
PRD_000920 H116 H116 H 0 1 N N N 5.895  1.457  8.702  10.644  6.186   -1.441 PHL 16 HD1  polymer 1 1 228 ? ? ? 
PRD_000920 H117 H117 H 0 1 N N N 4.293  4.777  10.837 14.161  7.573   0.533  PHL 16 HD2  polymer 1 1 229 ? ? ? 
PRD_000920 H118 H118 H 0 1 N N N 8.131  2.424  8.869  11.934  5.863   -3.513 PHL 16 HE1  polymer 1 1 230 ? ? ? 
PRD_000920 H119 H119 H 0 1 N N N 6.551  5.732  10.984 15.451  7.250   -1.539 PHL 16 HE2  polymer 1 1 231 ? ? ? 
PRD_000920 H120 H120 H 0 1 N N N 8.447  4.612  9.988  14.339  6.391   -3.561 PHL 16 HZ   polymer 1 1 232 ? ? ? 
# 
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_000920 C1  O1   DOUB N N 1   
PRD_000920 C1  C2   SING N N 2   
PRD_000920 C2  H1   SING N N 3   
PRD_000920 C2  H2   SING N N 4   
PRD_000920 C2  H3   SING N N 5   
PRD_000920 N1  C3   SING N N 6   
PRD_000920 N1  H4   SING N N 7   
PRD_000920 C3  C4   SING N N 8   
PRD_000920 C3  C5   SING N N 9   
PRD_000920 C3  H5   SING N N 10  
PRD_000920 C4  O2   DOUB N N 11  
PRD_000920 C5  C6   SING N N 12  
PRD_000920 C5  H6   SING N N 13  
PRD_000920 C5  H7   SING N N 14  
PRD_000920 C6  C7   DOUB Y N 15  
PRD_000920 C6  C8   SING Y N 16  
PRD_000920 C7  C9   SING Y N 17  
PRD_000920 C7  H8   SING N N 18  
PRD_000920 C8  C10  DOUB Y N 19  
PRD_000920 C8  H9   SING N N 20  
PRD_000920 C9  C11  DOUB Y N 21  
PRD_000920 C9  H10  SING N N 22  
PRD_000920 C10 C11  SING Y N 23  
PRD_000920 C10 H11  SING N N 24  
PRD_000920 C11 H12  SING N N 25  
PRD_000920 N2  C12  SING N N 26  
PRD_000920 N2  H13  SING N N 27  
PRD_000920 C12 C13  SING N N 28  
PRD_000920 C12 C14  SING N N 29  
PRD_000920 C12 C15  SING N N 30  
PRD_000920 C13 O3   DOUB N N 31  
PRD_000920 C14 H14  SING N N 32  
PRD_000920 C14 H15  SING N N 33  
PRD_000920 C14 H16  SING N N 34  
PRD_000920 C15 H17  SING N N 35  
PRD_000920 C15 H18  SING N N 36  
PRD_000920 C15 H19  SING N N 37  
PRD_000920 N3  C16  SING N N 38  
PRD_000920 N3  H20  SING N N 39  
PRD_000920 C16 C17  SING N N 40  
PRD_000920 C16 C18  SING N N 41  
PRD_000920 C16 C19  SING N N 42  
PRD_000920 C17 O4   DOUB N N 43  
PRD_000920 C18 H21  SING N N 44  
PRD_000920 C18 H22  SING N N 45  
PRD_000920 C18 H23  SING N N 46  
PRD_000920 C19 H24  SING N N 47  
PRD_000920 C19 H25  SING N N 48  
PRD_000920 C19 H26  SING N N 49  
PRD_000920 N4  C20  SING N N 50  
PRD_000920 N4  H27  SING N N 51  
PRD_000920 C20 C21  SING N N 52  
PRD_000920 C20 C22  SING N N 53  
PRD_000920 C20 C23  SING N N 54  
PRD_000920 C21 O5   DOUB N N 55  
PRD_000920 C22 H28  SING N N 56  
PRD_000920 C22 H29  SING N N 57  
PRD_000920 C22 H30  SING N N 58  
PRD_000920 C23 H31  SING N N 59  
PRD_000920 C23 H32  SING N N 60  
PRD_000920 C23 H33  SING N N 61  
PRD_000920 N5  C24  SING N N 62  
PRD_000920 N5  H34  SING N N 63  
PRD_000920 C24 C25  SING N N 64  
PRD_000920 C24 C26  SING N N 65  
PRD_000920 C24 H35  SING N N 66  
PRD_000920 C25 O6   DOUB N N 67  
PRD_000920 C26 C27  SING N N 68  
PRD_000920 C26 C28  SING N N 69  
PRD_000920 C26 H36  SING N N 70  
PRD_000920 C27 H37  SING N N 71  
PRD_000920 C27 H38  SING N N 72  
PRD_000920 C27 H39  SING N N 73  
PRD_000920 C28 H40  SING N N 74  
PRD_000920 C28 H41  SING N N 75  
PRD_000920 C28 H42  SING N N 76  
PRD_000920 N6  C29  SING N N 77  
PRD_000920 N6  H43  SING N N 78  
PRD_000920 C29 C30  SING N N 79  
PRD_000920 C29 H44  SING N N 80  
PRD_000920 C29 H45  SING N N 81  
PRD_000920 C30 O7   DOUB N N 82  
PRD_000920 N7  C31  SING N N 83  
PRD_000920 N7  H46  SING N N 84  
PRD_000920 C31 C32  SING N N 85  
PRD_000920 C31 C33  SING N N 86  
PRD_000920 C31 H47  SING N N 87  
PRD_000920 C32 O8   DOUB N N 88  
PRD_000920 C33 C34  SING N N 89  
PRD_000920 C33 H48  SING N N 90  
PRD_000920 C33 H49  SING N N 91  
PRD_000920 C34 C35  SING N N 92  
PRD_000920 C34 C36  SING N N 93  
PRD_000920 C34 H50  SING N N 94  
PRD_000920 C35 H51  SING N N 95  
PRD_000920 C35 H52  SING N N 96  
PRD_000920 C35 H53  SING N N 97  
PRD_000920 C36 H54  SING N N 98  
PRD_000920 C36 H55  SING N N 99  
PRD_000920 C36 H56  SING N N 100 
PRD_000920 N8  C37  SING N N 101 
PRD_000920 N8  H57  SING N N 102 
PRD_000920 C37 C38  SING N N 103 
PRD_000920 C37 C39  SING N N 104 
PRD_000920 C37 C40  SING N N 105 
PRD_000920 C38 O9   DOUB N N 106 
PRD_000920 C39 H58  SING N N 107 
PRD_000920 C39 H59  SING N N 108 
PRD_000920 C39 H60  SING N N 109 
PRD_000920 C40 H61  SING N N 110 
PRD_000920 C40 H62  SING N N 111 
PRD_000920 C40 H63  SING N N 112 
PRD_000920 N9  C41  SING N N 113 
PRD_000920 N9  H64  SING N N 114 
PRD_000920 C41 C42  SING N N 115 
PRD_000920 C41 C43  SING N N 116 
PRD_000920 C41 C44  SING N N 117 
PRD_000920 C42 O10  DOUB N N 118 
PRD_000920 C43 H65  SING N N 119 
PRD_000920 C43 H66  SING N N 120 
PRD_000920 C43 H67  SING N N 121 
PRD_000920 C44 H68  SING N N 122 
PRD_000920 C44 H69  SING N N 123 
PRD_000920 C44 H70  SING N N 124 
PRD_000920 N10 C45  SING N N 125 
PRD_000920 N10 C49  SING N N 126 
PRD_000920 C45 C46  SING N N 127 
PRD_000920 C45 C47  SING N N 128 
PRD_000920 C45 H71  SING N N 129 
PRD_000920 C46 O11  DOUB N N 130 
PRD_000920 C47 C48  SING N N 131 
PRD_000920 C47 H72  SING N N 132 
PRD_000920 C47 H73  SING N N 133 
PRD_000920 C48 C49  SING N N 134 
PRD_000920 C48 O12  SING N N 135 
PRD_000920 C48 H74  SING N N 136 
PRD_000920 C49 H75  SING N N 137 
PRD_000920 C49 H76  SING N N 138 
PRD_000920 O12 H77  SING N N 139 
PRD_000920 N11 C50  SING N N 140 
PRD_000920 N11 H78  SING N N 141 
PRD_000920 C50 C51  SING N N 142 
PRD_000920 C50 C52  SING N N 143 
PRD_000920 C50 H79  SING N N 144 
PRD_000920 C51 O13  DOUB N N 145 
PRD_000920 C52 C53  SING N N 146 
PRD_000920 C52 H80  SING N N 147 
PRD_000920 C52 H81  SING N N 148 
PRD_000920 C53 C54  SING N N 149 
PRD_000920 C53 H82  SING N N 150 
PRD_000920 C53 H83  SING N N 151 
PRD_000920 C54 O14  DOUB N N 152 
PRD_000920 C54 N12  SING N N 153 
PRD_000920 N12 H84  SING N N 154 
PRD_000920 N12 H85  SING N N 155 
PRD_000920 N13 C55  SING N N 156 
PRD_000920 N13 H86  SING N N 157 
PRD_000920 C55 C56  SING N N 158 
PRD_000920 C55 C58  SING N N 159 
PRD_000920 C55 C59  SING N N 160 
PRD_000920 C56 C57  SING N N 161 
PRD_000920 C56 H87  SING N N 162 
PRD_000920 C56 H88  SING N N 163 
PRD_000920 C57 H89  SING N N 164 
PRD_000920 C57 H90  SING N N 165 
PRD_000920 C57 H91  SING N N 166 
PRD_000920 C58 H92  SING N N 167 
PRD_000920 C58 H93  SING N N 168 
PRD_000920 C58 H94  SING N N 169 
PRD_000920 C59 O15  DOUB N N 170 
PRD_000920 N14 C60  SING N N 171 
PRD_000920 N14 C64  SING N N 172 
PRD_000920 C60 C61  SING N N 173 
PRD_000920 C60 C62  SING N N 174 
PRD_000920 C60 H95  SING N N 175 
PRD_000920 C61 O16  DOUB N N 176 
PRD_000920 C62 C63  SING N N 177 
PRD_000920 C62 H96  SING N N 178 
PRD_000920 C62 H97  SING N N 179 
PRD_000920 C63 C64  SING N N 180 
PRD_000920 C63 O17  SING N N 181 
PRD_000920 C63 H98  SING N N 182 
PRD_000920 C64 H99  SING N N 183 
PRD_000920 C64 H100 SING N N 184 
PRD_000920 O17 H101 SING N N 185 
PRD_000920 N15 C65  SING N N 186 
PRD_000920 N15 H102 SING N N 187 
PRD_000920 C65 C66  SING N N 188 
PRD_000920 C65 C67  SING N N 189 
PRD_000920 C65 C68  SING N N 190 
PRD_000920 C66 O18  DOUB N N 191 
PRD_000920 C67 H103 SING N N 192 
PRD_000920 C67 H104 SING N N 193 
PRD_000920 C67 H105 SING N N 194 
PRD_000920 C68 H106 SING N N 195 
PRD_000920 C68 H107 SING N N 196 
PRD_000920 C68 H108 SING N N 197 
PRD_000920 N16 C69  SING N N 198 
PRD_000920 N16 H109 SING N N 199 
PRD_000920 C69 C70  SING N N 200 
PRD_000920 C69 C71  SING N N 201 
PRD_000920 C69 H110 SING N N 202 
PRD_000920 C70 O19  SING N N 203 
PRD_000920 C70 H111 SING N N 204 
PRD_000920 C70 H112 SING N N 205 
PRD_000920 O19 H113 SING N N 206 
PRD_000920 C71 C72  SING N N 207 
PRD_000920 C71 H114 SING N N 208 
PRD_000920 C71 H115 SING N N 209 
PRD_000920 C72 C73  DOUB Y N 210 
PRD_000920 C72 C74  SING Y N 211 
PRD_000920 C73 C75  SING Y N 212 
PRD_000920 C73 H116 SING N N 213 
PRD_000920 C74 C76  DOUB Y N 214 
PRD_000920 C74 H117 SING N N 215 
PRD_000920 C75 C77  DOUB Y N 216 
PRD_000920 C75 H118 SING N N 217 
PRD_000920 C76 C77  SING Y N 218 
PRD_000920 C76 H119 SING N N 219 
PRD_000920 C77 H120 SING N N 220 
PRD_000920 C1  N1   SING N N 221 
PRD_000920 C4  N2   SING N N 222 
PRD_000920 C13 N3   SING N N 223 
PRD_000920 C17 N4   SING N N 224 
PRD_000920 C21 N5   SING N N 225 
PRD_000920 C25 N6   SING N N 226 
PRD_000920 C30 N7   SING N N 227 
PRD_000920 C32 N8   SING N N 228 
PRD_000920 C38 N9   SING N N 229 
PRD_000920 C42 N10  SING N N 230 
PRD_000920 C46 N11  SING N N 231 
PRD_000920 C51 N13  SING N N 232 
PRD_000920 C59 N14  SING N N 233 
PRD_000920 C61 N15  SING N N 234 
PRD_000920 C66 N16  SING N N 235 
# 
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_000920 SMILES           ACDLabs              12.01 "O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CC(O)CC1C(=O)NC(C(=O)NC(C(=O)N3C(C(=O)NC(C(=O)NC(Cc2ccccc2)CO)(C)C)CC(O)C3)(C)CC)CCC(=O)N)(C)C)(C)C)CC(C)C)C(C)C)(C)C)(C)C)(C)C)C(NC(=O)C)Cc4ccccc4"                                                                                                                                                                                                                                                                                                                                                                                                            
PRD_000920 InChI            InChI                1.03  "InChI=1S/C77H120N16O19/c1-20-77(19,70(112)93-40-49(97)37-54(93)62(104)87-71(7,8)64(106)81-47(41-94)34-45-27-23-21-24-28-45)88-58(100)50(31-32-55(78)98)83-61(103)53-36-48(96)39-92(53)69(111)76(17,18)91-67(109)74(13,14)85-59(101)51(33-42(2)3)82-56(99)38-79-63(105)57(43(4)5)84-65(107)72(9,10)89-68(110)75(15,16)90-66(108)73(11,12)86-60(102)52(80-44(6)95)35-46-29-25-22-26-30-46/h21-30,42-43,47-54,57,94,96-97H,20,31-41H2,1-19H3,(H2,78,98)(H,79,105)(H,80,95)(H,81,106)(H,82,99)(H,83,103)(H,84,107)(H,85,101)(H,86,102)(H,87,104)(H,88,100)(H,89,110)(H,90,108)(H,91,109)/t47-,48+,49+,50-,51-,52-,53-,54-,57-,77+/m0/s1" 
PRD_000920 InChIKey         InChI                1.03  LSJHBSMFQYTUER-NJKXWHAQSA-N                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                           
PRD_000920 SMILES_CANONICAL CACTVS               3.370 "CC[C@@](C)(NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(=O)N3C[C@H](O)C[C@H]3C(=O)NC(C)(C)C(=O)N[C@H](CO)Cc4ccccc4"                                                                                                                                                                                                                                                                                                                                                                   
PRD_000920 SMILES           CACTVS               3.370 "CC[C](C)(NC(=O)[CH](CCC(N)=O)NC(=O)[CH]1C[CH](O)CN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[CH](CC(C)C)NC(=O)CNC(=O)[CH](NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[CH](Cc2ccccc2)NC(C)=O)C(C)C)C(=O)N3C[CH](O)C[CH]3C(=O)NC(C)(C)C(=O)N[CH](CO)Cc4ccccc4"                                                                                                                                                                                                                                                                                                                                                                                 
PRD_000920 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@](C)(C(=O)N1C[C@@H](C[C@H]1C(=O)NC(C)(C)C(=O)N[C@@H](Cc2ccccc2)CO)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]3C[C@H](CN3C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](Cc4ccccc4)NC(=O)C)O"                                                                                                                                                                                                                                                                                                                                                                    
PRD_000920 SMILES           "OpenEye OEToolkits" 1.7.6 "CCC(C)(C(=O)N1CC(CC1C(=O)NC(C)(C)C(=O)NC(Cc2ccccc2)CO)O)NC(=O)C(CCC(=O)N)NC(=O)C3CC(CN3C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(Cc4ccccc4)NC(=O)C)O"                                                                                                                                                                                                                                                                                                                                                                                                              
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
PRD_000920 "SYSTEMATIC NAME" ACDLabs              12.01 "There are more than 8 acyclic senior suffix groups!"                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                 
PRD_000920 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-[[(2S,4R)-1-[2-[[2-[[(2S)-2-[2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-acetamido-3-phenyl-propanoyl]amino]-2-methyl-propanoyl]amino]-2-methyl-propanoyl]amino]-2-methyl-propanoyl]amino]-3-methyl-butanoyl]amino]ethanoylamino]-4-methyl-pentanoyl]amino]-2-methyl-propanoyl]amino]-2-methyl-propanoyl]-4-oxidanyl-pyrrolidin-2-yl]carbonylamino]-N-[(2R)-2-methyl-1-[(2S,4R)-2-[[2-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanyl-3-phenyl-propan-2-yl]amino]propan-2-yl]carbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]pentanediamide" 
# 
