data_PRDCC_002362
# 
_chem_comp.id                                    PRD_002362 
_chem_comp.name                                  "GsIN-1 peptide" 
_chem_comp.formula                               "C79 H106 N16 O21 S" 
_chem_comp.formula_weight                        1647.847 
_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_002362 C1   C1   C 0 1 N N N -14.808 -3.327  -13.987 -7.262  -1.410  0.286  ACE 1  C    polymer 1 1 1   ? ? ? 
PRD_002362 O1   O1   O 0 1 N N N -16.043 -3.219  -14.200 -7.586  -1.384  -0.883 ACE 1  O    polymer 1 1 2   ? ? ? 
PRD_002362 C2   C2   C 0 1 N N N -14.276 -3.503  -12.566 -7.472  -0.202  1.163  ACE 1  CH3  polymer 1 1 3   ? ? ? 
PRD_002362 N1   N1   N 0 1 N N N -13.914 -3.315  -15.011 -6.708  -2.530  0.823  DTY 2  N    polymer 1 1 4   ? ? ? 
PRD_002362 C3   C3   C 0 1 N N R -14.409 -3.168  -16.390 -6.530  -3.683  -0.080 DTY 2  CA   polymer 1 1 5   ? ? ? 
PRD_002362 C4   C4   C 0 1 N N N -14.680 -1.700  -16.661 -5.641  -4.698  0.592  DTY 2  C    polymer 1 1 6   ? ? ? 
PRD_002362 O2   O2   O 0 1 N N N -13.749 -0.923  -16.842 -5.518  -4.706  1.798  DTY 2  O    polymer 1 1 7   ? ? ? 
PRD_002362 C5   C5   C 0 1 N N N -13.396 -3.703  -17.444 -7.891  -4.314  -0.380 DTY 2  CB   polymer 1 1 8   ? ? ? 
PRD_002362 C6   C6   C 0 1 Y N N -13.989 -3.845  -18.844 -8.740  -3.334  -1.149 DTY 2  CG   polymer 1 1 9   ? ? ? 
PRD_002362 C7   C7   C 0 1 Y N N -14.929 -4.835  -19.096 -8.700  -3.322  -2.531 DTY 2  CD1  polymer 1 1 10  ? ? ? 
PRD_002362 C8   C8   C 0 1 Y N N -13.604 -3.005  -19.915 -9.562  -2.453  -0.471 DTY 2  CD2  polymer 1 1 11  ? ? ? 
PRD_002362 C9   C9   C 0 1 Y N N -15.495 -4.991  -20.372 -9.477  -2.424  -3.238 DTY 2  CE1  polymer 1 1 12  ? ? ? 
PRD_002362 C10  C10  C 0 1 Y N N -14.149 -3.167  -21.192 -10.342 -1.554  -1.173 DTY 2  CE2  polymer 1 1 13  ? ? ? 
PRD_002362 C11  C11  C 0 1 Y N N -15.098 -4.165  -21.410 -10.298 -1.535  -2.560 DTY 2  CZ   polymer 1 1 14  ? ? ? 
PRD_002362 O3   O3   O 0 1 N N N -15.695 -4.408  -22.651 -11.063 -0.651  -3.253 DTY 2  OH   polymer 1 1 15  ? ? ? 
PRD_002362 N2   N2   N 0 1 N N N -15.950 -1.313  -16.695 -4.979  -5.608  -0.178 PHE 3  N    polymer 1 1 16  ? ? ? 
PRD_002362 C12  C12  C 0 1 N N S -16.296 0.076   -16.984 -4.126  -6.574  0.546  PHE 3  CA   polymer 1 1 17  ? ? ? 
PRD_002362 C13  C13  C 0 1 N N N -17.570 0.398   -16.192 -3.052  -7.067  -0.389 PHE 3  C    polymer 1 1 18  ? ? ? 
PRD_002362 O4   O4   O 0 1 N N N -18.249 -0.508  -15.736 -3.167  -6.921  -1.588 PHE 3  O    polymer 1 1 19  ? ? ? 
PRD_002362 C14  C14  C 0 1 N N N -16.501 0.270   -18.513 -4.976  -7.754  1.019  PHE 3  CB   polymer 1 1 20  ? ? ? 
PRD_002362 C15  C15  C 0 1 Y N N -17.598 -0.558  -19.085 -5.981  -7.274  2.034  PHE 3  CG   polymer 1 1 21  ? ? ? 
PRD_002362 C16  C16  C 0 1 Y N N -17.366 -1.829  -19.564 -7.227  -6.842  1.621  PHE 3  CD1  polymer 1 1 22  ? ? ? 
PRD_002362 C17  C17  C 0 1 Y N N -18.897 -0.056  -19.172 -5.660  -7.272  3.378  PHE 3  CD2  polymer 1 1 23  ? ? ? 
PRD_002362 C18  C18  C 0 1 Y N N -18.375 -2.577  -20.093 -8.150  -6.401  2.551  PHE 3  CE1  polymer 1 1 24  ? ? ? 
PRD_002362 C19  C19  C 0 1 Y N N -19.909 -0.818  -19.689 -6.582  -6.832  4.309  PHE 3  CE2  polymer 1 1 25  ? ? ? 
PRD_002362 C20  C20  C 0 1 Y N N -19.662 -2.087  -20.168 -7.826  -6.394  3.895  PHE 3  CZ   polymer 1 1 26  ? ? ? 
PRD_002362 N3   N3   N 0 1 N N N -17.882 1.683   -16.084 -1.952  -7.678  0.128  GLU 4  N    polymer 1 1 27  ? ? ? 
PRD_002362 C21  C21  C 0 1 N N S -19.075 2.143   -15.387 -0.933  -8.139  -0.835 GLU 4  CA   polymer 1 1 28  ? ? ? 
PRD_002362 C22  C22  C 0 1 N N N -20.260 2.062   -16.338 0.414   -8.139  -0.158 GLU 4  C    polymer 1 1 29  ? ? ? 
PRD_002362 O5   O5   O 0 1 N N N -20.281 2.716   -17.384 0.497   -8.235  1.048  GLU 4  O    polymer 1 1 30  ? ? ? 
PRD_002362 C23  C23  C 0 1 N N N -18.848 3.554   -14.872 -0.901  -7.194  -2.038 GLU 4  CB   polymer 1 1 31  ? ? ? 
PRD_002362 C24  C24  C 0 1 N N N -17.573 3.699   -14.022 -0.753  -5.752  -1.550 GLU 4  CG   polymer 1 1 32  ? ? ? 
PRD_002362 C25  C25  C 0 1 N N N -17.472 5.059   -13.339 -0.846  -4.812  -2.725 GLU 4  CD   polymer 1 1 33  ? ? ? 
PRD_002362 O6   O6   O 0 1 N N N -18.028 6.026   -13.898 -1.013  -5.251  -3.838 GLU 4  OE1  polymer 1 1 34  ? ? ? 
PRD_002362 O7   O7   O 0 1 N N N -16.870 5.153   -12.237 -0.743  -3.487  -2.535 GLU 4  OE2  polymer 1 1 35  ? ? ? 
PRD_002362 N4   N4   N 0 1 N N N -21.199 1.214   -15.993 1.537   -8.030  -0.923 SER 5  N    polymer 1 1 36  ? ? ? 
PRD_002362 C26  C26  C 0 1 N N S -22.389 0.877   -16.759 2.823   -8.040  -0.194 SER 5  CA   polymer 1 1 37  ? ? ? 
PRD_002362 C27  C27  C 0 1 N N N -23.570 1.393   -15.951 3.842   -7.276  -1.000 SER 5  C    polymer 1 1 38  ? ? ? 
PRD_002362 O8   O8   O 0 1 N N N -23.529 1.351   -14.715 3.677   -7.098  -2.188 SER 5  O    polymer 1 1 39  ? ? ? 
PRD_002362 C28  C28  C 0 1 N N N -22.443 -0.656  -16.940 3.295   -9.483  -0.006 SER 5  CB   polymer 1 1 40  ? ? ? 
PRD_002362 O9   O9   O 0 1 N N N -23.737 -1.203  -17.184 2.377   -10.179 0.840  SER 5  OG   polymer 1 1 41  ? ? ? 
PRD_002362 N5   N5   N 0 1 N N N -24.593 1.950   -16.610 4.949   -6.788  -0.377 VAL 6  N    polymer 1 1 42  ? ? ? 
PRD_002362 C29  C29  C 0 1 N N S -25.833 2.213   -15.884 5.912   -6.049  -1.215 VAL 6  CA   polymer 1 1 43  ? ? ? 
PRD_002362 C30  C30  C 0 1 N N N -26.754 1.010   -15.909 6.671   -5.079  -0.346 VAL 6  C    polymer 1 1 44  ? ? ? 
PRD_002362 O10  O10  O 0 1 N N N -27.830 1.077   -15.312 6.646   -5.185  0.862  VAL 6  O    polymer 1 1 45  ? ? ? 
PRD_002362 C31  C31  C 0 1 N N N -26.604 3.462   -16.356 5.160   -5.281  -2.304 VAL 6  CB   polymer 1 1 46  ? ? ? 
PRD_002362 C32  C32  C 0 1 N N N -25.825 4.752   -16.126 5.046   -3.808  -1.903 VAL 6  CG1  polymer 1 1 47  ? ? ? 
PRD_002362 C33  C33  C 0 1 N N N -27.035 3.315   -17.823 5.922   -5.392  -3.625 VAL 6  CG2  polymer 1 1 48  ? ? ? 
PRD_002362 N6   N6   N 0 1 N N N -26.334 -0.120  -16.499 7.385   -4.081  -0.939 TYR 7  N    polymer 1 1 49  ? ? ? 
PRD_002362 C34  C34  C 0 1 N N S -27.104 -1.367  -16.499 8.106   -3.168  -0.027 TYR 7  CA   polymer 1 1 50  ? ? ? 
PRD_002362 C35  C35  C 0 1 N N N -26.532 -2.427  -15.580 8.229   -1.819  -0.688 TYR 7  C    polymer 1 1 51  ? ? ? 
PRD_002362 O11  O11  O 0 1 N N N -27.267 -3.027  -14.779 8.050   -1.702  -1.882 TYR 7  O    polymer 1 1 52  ? ? ? 
PRD_002362 C36  C36  C 0 1 N N N -27.200 -1.896  -17.944 9.502   -3.726  0.260  TYR 7  CB   polymer 1 1 53  ? ? ? 
PRD_002362 C37  C37  C 0 1 Y N N -27.890 -0.884  -18.821 9.377   -5.024  1.015  TYR 7  CG   polymer 1 1 54  ? ? ? 
PRD_002362 C38  C38  C 0 1 Y N N -29.282 -0.855  -18.902 9.294   -6.219  0.324  TYR 7  CD1  polymer 1 1 55  ? ? ? 
PRD_002362 C39  C39  C 0 1 Y N N -27.171 0.085   -19.512 9.352   -5.020  2.398  TYR 7  CD2  polymer 1 1 56  ? ? ? 
PRD_002362 C40  C40  C 0 1 Y N N -29.930 0.082   -19.670 9.180   -7.411  1.014  TYR 7  CE1  polymer 1 1 57  ? ? ? 
PRD_002362 C41  C41  C 0 1 Y N N -27.807 1.032   -20.272 9.239   -6.208  3.092  TYR 7  CE2  polymer 1 1 58  ? ? ? 
PRD_002362 C42  C42  C 0 1 Y N N -29.198 1.017   -20.355 9.149   -7.408  2.401  TYR 7  CZ   polymer 1 1 59  ? ? ? 
PRD_002362 O12  O12  O 0 1 N N N -29.856 1.944   -21.108 9.036   -8.579  3.081  TYR 7  OH   polymer 1 1 60  ? ? ? 
PRD_002362 N7   N7   N 0 1 N N N -25.212 -2.619  -15.612 8.542   -0.735  0.071  ALA 8  N    polymer 1 1 61  ? ? ? 
PRD_002362 C43  C43  C 0 1 N N S -24.553 -3.583  -14.753 8.649   0.559   -0.629 ALA 8  CA   polymer 1 1 62  ? ? ? 
PRD_002362 C44  C44  C 0 1 N N N -24.152 -2.906  -13.448 8.343   1.668   0.345  ALA 8  C    polymer 1 1 63  ? ? ? 
PRD_002362 O13  O13  O 0 1 N N N -23.763 -1.734  -13.423 8.362   1.460   1.539  ALA 8  O    polymer 1 1 64  ? ? ? 
PRD_002362 C45  C45  C 0 1 N N N -23.323 -4.173  -15.448 7.647   0.601   -1.785 ALA 8  CB   polymer 1 1 65  ? ? ? 
PRD_002362 N8   N8   N 0 1 N N N -24.250 -3.654  -12.363 8.045   2.907   -0.138 ILE 9  N    polymer 1 1 66  ? ? ? 
PRD_002362 C46  C46  C 0 1 N N S -23.804 -3.116  -11.074 7.754   3.946   0.874  ILE 9  CA   polymer 1 1 67  ? ? ? 
PRD_002362 C47  C47  C 0 1 N N N -22.290 -3.103  -11.095 6.804   4.951   0.275  ILE 9  C    polymer 1 1 68  ? ? ? 
PRD_002362 O14  O14  O 0 1 N N N -21.675 -4.095  -11.514 6.651   5.010   -0.927 ILE 9  O    polymer 1 1 69  ? ? ? 
PRD_002362 C48  C48  C 0 1 N N S -24.320 -4.027  -9.953  9.053   4.645   1.280  ILE 9  CB   polymer 1 1 70  ? ? ? 
PRD_002362 C49  C49  C 0 1 N N N -25.846 -4.046  -9.940  8.767   5.634   2.412  ILE 9  CG1  polymer 1 1 71  ? ? ? 
PRD_002362 C50  C50  C 0 1 N N N -23.776 -3.564  -8.613  9.624   5.398   0.077  ILE 9  CG2  polymer 1 1 72  ? ? ? 
PRD_002362 C51  C51  C 0 1 N N N -26.379 -2.727  -9.972  8.257   4.873   3.637  ILE 9  CD1  polymer 1 1 73  ? ? ? 
PRD_002362 N9   N9   N 0 1 N N N -21.674 -2.049  -10.507 6.122   5.792   1.098  TRP 10 N    polymer 1 1 74  ? ? ? 
PRD_002362 C52  C52  C 0 1 N N S -20.213 -2.070  -10.362 5.206   6.754   0.455  TRP 10 CA   polymer 1 1 75  ? ? ? 
PRD_002362 C53  C53  C 0 1 N N N -19.759 -3.368  -9.708  4.035   7.001   1.370  TRP 10 C    polymer 1 1 76  ? ? ? 
PRD_002362 O15  O15  O 0 1 N N N -20.323 -3.786  -8.676  4.068   6.633   2.525  TRP 10 O    polymer 1 1 77  ? ? ? 
PRD_002362 C54  C54  C 0 1 N N N -19.758 -0.901  -9.515  4.707   6.177   -0.872 TRP 10 CB   polymer 1 1 78  ? ? ? 
PRD_002362 C55  C55  C 0 1 Y N N -18.287 -0.912  -9.343  3.710   7.125   -1.488 TRP 10 CG   polymer 1 1 79  ? ? ? 
PRD_002362 C56  C56  C 0 1 Y N N -17.588 -1.334  -8.226  2.387   6.930   -1.600 TRP 10 CD1  polymer 1 1 80  ? ? ? 
PRD_002362 C57  C57  C 0 1 Y N N -17.307 -0.615  -10.338 4.001   8.436   -2.072 TRP 10 CD2  polymer 1 1 81  ? ? ? 
PRD_002362 N10  N10  N 0 1 Y N N -16.241 -1.247  -8.470  1.807   8.007   -2.214 TRP 10 NE1  polymer 1 1 82  ? ? ? 
PRD_002362 C58  C58  C 0 1 Y N N -16.036 -0.835  -9.752  2.767   8.946   -2.516 TRP 10 CE2  polymer 1 1 83  ? ? ? 
PRD_002362 C59  C59  C 0 1 Y N N -17.380 -0.187  -11.664 5.167   9.185   -2.246 TRP 10 CE3  polymer 1 1 84  ? ? ? 
PRD_002362 C60  C60  C 0 1 Y N N -14.855 -0.595  -10.441 2.726   10.197  -3.124 TRP 10 CZ2  polymer 1 1 85  ? ? ? 
PRD_002362 C61  C61  C 0 1 Y N N -16.202 0.047   -12.360 5.103   10.410  -2.846 TRP 10 CZ3  polymer 1 1 86  ? ? ? 
PRD_002362 C62  C62  C 0 1 Y N N -14.957 -0.153  -11.737 3.888   10.919  -3.284 TRP 10 CH2  polymer 1 1 87  ? ? ? 
PRD_002362 N11  N11  N 0 1 N N N -18.723 -3.974  -10.299 2.938   7.645   0.880  GLY 11 N    polymer 1 1 88  ? ? ? 
PRD_002362 C63  C63  C 0 1 N N N -18.136 -5.215  -9.833  1.830   7.858   1.834  GLY 11 CA   polymer 1 1 89  ? ? ? 
PRD_002362 C64  C64  C 0 1 N N N -18.521 -6.401  -10.692 0.523   7.778   1.087  GLY 11 C    polymer 1 1 90  ? ? ? 
PRD_002362 O16  O16  O 0 1 N N N -17.791 -7.391  -10.715 0.502   7.849   -0.124 GLY 11 O    polymer 1 1 91  ? ? ? 
PRD_002362 N12  N12  N 0 1 N N N -19.631 -6.309  -11.419 -0.632  7.624   1.789  THR 12 N    polymer 1 1 92  ? ? ? 
PRD_002362 C65  C65  C 0 1 N N S -20.044 -7.428  -12.254 -1.882  7.555   1.008  THR 12 CA   polymer 1 1 93  ? ? ? 
PRD_002362 C66  C66  C 0 1 N N N -19.341 -7.483  -13.609 -2.953  6.924   1.860  THR 12 C    polymer 1 1 94  ? ? ? 
PRD_002362 O17  O17  O 0 1 N N N -19.416 -8.535  -14.251 -2.908  7.011   3.069  THR 12 O    polymer 1 1 95  ? ? ? 
PRD_002362 C67  C67  C 0 1 N N R -21.542 -7.394  -12.476 -1.657  6.705   -0.244 THR 12 CB   polymer 1 1 96  ? ? ? 
PRD_002362 O18  O18  O 0 1 N N N -21.917 -6.211  -13.149 -2.870  6.636   -0.997 THR 12 OG1  polymer 1 1 97  ? ? ? 
PRD_002362 C68  C68  C 0 1 N N N -22.247 -7.457  -11.043 -1.230  5.294   0.166  THR 12 CG2  polymer 1 1 98  ? ? ? 
PRD_002362 N13  N13  N 0 1 N N N -18.625 -6.432  -14.028 -3.973  6.255   1.252  LEU 13 N    polymer 1 1 99  ? ? ? 
PRD_002362 C69  C69  C 0 1 N N S -17.925 -6.443  -15.322 -4.984  5.657   2.149  LEU 13 CA   polymer 1 1 100 ? ? ? 
PRD_002362 C70  C70  C 0 1 N N N -16.417 -6.540  -15.161 -5.366  4.301   1.612  LEU 13 C    polymer 1 1 101 ? ? ? 
PRD_002362 O19  O19  O 0 1 N N N -15.677 -6.377  -16.150 -4.522  3.562   1.153  LEU 13 O    polymer 1 1 102 ? ? ? 
PRD_002362 C71  C71  C 0 1 N N N -18.281 -5.191  -16.122 -6.221  6.556   2.201  LEU 13 CB   polymer 1 1 103 ? ? ? 
PRD_002362 C72  C72  C 0 1 N N N -19.770 -4.989  -16.427 -5.852  7.894   2.844  LEU 13 CG   polymer 1 1 104 ? ? ? 
PRD_002362 C73  C73  C 0 1 N N N -20.008 -3.638  -17.092 -7.055  8.838   2.783  LEU 13 CD1  polymer 1 1 105 ? ? ? 
PRD_002362 C74  C74  C 0 1 N N N -20.394 -6.155  -17.202 -5.457  7.666   4.305  LEU 13 CD2  polymer 1 1 106 ? ? ? 
PRD_002362 N14  N14  N 0 1 N N N -15.950 -6.841  -13.943 -6.671  3.918   1.649  CYS 14 N    polymer 1 1 107 ? ? ? 
PRD_002362 C75  C75  C 0 1 N N R -14.553 -6.753  -13.564 -6.987  2.582   1.107  CYS 14 CA   polymer 1 1 108 ? ? ? 
PRD_002362 C76  C76  C 0 1 N N N -13.771 -8.009  -13.910 -6.369  2.433   -0.259 CYS 14 C    polymer 1 1 109 ? ? ? 
PRD_002362 O20  O20  O 0 1 N N N -12.604 -7.915  -14.308 -5.971  1.349   -0.630 CYS 14 O    polymer 1 1 110 ? ? ? 
PRD_002362 C77  C77  C 0 1 N N N -14.447 -6.469  -12.064 -8.506  2.437   1.001  CYS 14 CB   polymer 1 1 111 ? ? ? 
PRD_002362 S1   S1   S 0 1 N N N -15.134 -4.839  -11.630 -8.933  0.711   0.595  CYS 14 SG   polymer 1 1 112 ? ? ? 
PRD_002362 N15  N15  N 0 1 N N N -14.394 -9.172  -13.744 -6.258  3.504   -1.069 GLY 15 N    polymer 1 1 113 ? ? ? 
PRD_002362 C78  C78  C 0 1 N N N -13.718 -10.452 -13.859 -5.559  3.384   -2.351 GLY 15 CA   polymer 1 1 114 ? ? ? 
PRD_002362 C79  C79  C 0 1 N N N -12.886 -10.606 -15.115 -5.684  4.678   -3.114 GLY 15 C    polymer 1 1 115 ? ? ? 
PRD_002362 O21  O21  O 0 1 N N N -11.671 -10.400 -15.083 -6.216  5.638   -2.598 GLY 15 O    polymer 1 1 116 ? ? ? 
PRD_002362 N16  N16  N 0 1 N N N -13.538 -10.954 -16.222 -5.205  4.767   -4.371 NH2 16 N    polymer 1 1 117 ? ? ? 
PRD_002362 H1   H1   H 0 1 N N N -13.205 -3.746  -12.621 -7.623  -0.524  2.194  ACE 1  H2   polymer 1 1 118 ? ? ? 
PRD_002362 H2   H2   H 0 1 N N N -14.409 -2.555  -12.023 -6.596  0.444   1.108  ACE 1  H3   polymer 1 1 119 ? ? ? 
PRD_002362 H3   H3   H 0 1 N N N -12.935 -3.405  -14.831 -6.443  -2.569  1.755  DTY 2  H    polymer 1 1 120 ? ? ? 
PRD_002362 H4   H4   H 0 1 N N N -15.350 -3.727  -16.501 -6.067  -3.351  -1.009 DTY 2  HA   polymer 1 1 121 ? ? ? 
PRD_002362 H5   H5   H 0 1 N N N -12.547 -3.006  -17.495 -7.751  -5.217  -0.975 DTY 2  HB2  polymer 1 1 122 ? ? ? 
PRD_002362 H6   H6   H 0 1 N N N -13.041 -4.690  -17.115 -8.388  -4.569  0.556  DTY 2  HB3  polymer 1 1 123 ? ? ? 
PRD_002362 H7   H7   H 0 1 N N N -15.230 -5.496  -18.297 -8.060  -4.014  -3.058 DTY 2  HD1  polymer 1 1 124 ? ? ? 
PRD_002362 H8   H8   H 0 1 N N N -12.878 -2.224  -19.743 -9.595  -2.467  0.608  DTY 2  HD2  polymer 1 1 125 ? ? ? 
PRD_002362 H9   H9   H 0 1 N N N -16.240 -5.754  -20.544 -9.445  -2.415  -4.317 DTY 2  HE1  polymer 1 1 126 ? ? ? 
PRD_002362 H10  H10  H 0 1 N N N -13.838 -2.526  -22.003 -10.984 -0.866  -0.643 DTY 2  HE2  polymer 1 1 127 ? ? ? 
PRD_002362 H11  H11  H 0 1 N N N -15.357 -3.792  -23.291 -11.943 -0.985  -3.478 DTY 2  HH   polymer 1 1 128 ? ? ? 
PRD_002362 H12  H12  H 0 1 N N N -16.676 -1.979  -16.521 -5.063  -5.620  -1.144 PHE 3  H    polymer 1 1 129 ? ? ? 
PRD_002362 H13  H13  H 0 1 N N N -15.488 0.743   -16.649 -3.666  -6.084  1.404  PHE 3  HA   polymer 1 1 130 ? ? ? 
PRD_002362 H14  H14  H 0 1 N N N -16.733 1.328   -18.700 -5.498  -8.191  0.168  PHE 3  HB2  polymer 1 1 131 ? ? ? 
PRD_002362 H15  H15  H 0 1 N N N -15.564 0.004   -19.024 -4.332  -8.507  1.474  PHE 3  HB3  polymer 1 1 132 ? ? ? 
PRD_002362 H16  H16  H 0 1 N N N -16.368 -2.239  -19.520 -7.480  -6.847  0.571  PHE 3  HD1  polymer 1 1 133 ? ? ? 
PRD_002362 H17  H17  H 0 1 N N N -19.105 0.946   -18.827 -4.688  -7.615  3.701  PHE 3  HD2  polymer 1 1 134 ? ? ? 
PRD_002362 H18  H18  H 0 1 N N N -18.163 -3.570  -20.460 -9.123  -6.062  2.228  PHE 3  HE1  polymer 1 1 135 ? ? ? 
PRD_002362 H19  H19  H 0 1 N N N -20.913 -0.420  -19.723 -6.331  -6.831  5.359  PHE 3  HE2  polymer 1 1 136 ? ? ? 
PRD_002362 H20  H20  H 0 1 N N N -20.457 -2.684  -20.591 -8.547  -6.050  4.622  PHE 3  HZ   polymer 1 1 137 ? ? ? 
PRD_002362 H21  H21  H 0 1 N N N -17.275 2.362   -16.498 -1.843  -7.805  1.084  GLU 4  H    polymer 1 1 138 ? ? ? 
PRD_002362 H22  H22  H 0 1 N N N -19.272 1.484   -14.527 -1.174  -9.148  -1.167 GLU 4  HA   polymer 1 1 139 ? ? ? 
PRD_002362 H23  H23  H 0 1 N N N -18.770 4.231   -15.736 -0.056  -7.449  -2.678 GLU 4  HB2  polymer 1 1 140 ? ? ? 
PRD_002362 H24  H24  H 0 1 N N N -19.711 3.843   -14.256 -1.828  -7.294  -2.603 GLU 4  HB3  polymer 1 1 141 ? ? ? 
PRD_002362 H25  H25  H 0 1 N N N -17.573 2.916   -13.250 -1.549  -5.525  -0.840 GLU 4  HG2  polymer 1 1 142 ? ? ? 
PRD_002362 H26  H26  H 0 1 N N N -16.697 3.569   -14.676 0.214   -5.630  -1.063 GLU 4  HG3  polymer 1 1 143 ? ? ? 
PRD_002362 H27  H27  H 0 1 N N N -16.916 6.050   -11.927 -0.809  -2.925  -3.319 GLU 4  HE2  polymer 1 1 144 ? ? ? 
PRD_002362 H28  H28  H 0 1 N N N -21.085 0.751   -15.114 1.495   -7.951  -1.888 SER 5  H    polymer 1 1 145 ? ? ? 
PRD_002362 H29  H29  H 0 1 N N N -22.370 1.363   -17.746 2.696   -7.566  0.779  SER 5  HA   polymer 1 1 146 ? ? ? 
PRD_002362 H30  H30  H 0 1 N N N -21.799 -0.919  -17.792 3.342   -9.979  -0.976 SER 5  HB2  polymer 1 1 147 ? ? ? 
PRD_002362 H31  H31  H 0 1 N N N -22.048 -1.119  -16.024 4.284   -9.486  0.451  SER 5  HB3  polymer 1 1 148 ? ? ? 
PRD_002362 H32  H32  H 0 1 N N N -23.670 -2.146  -17.281 2.615   -11.102 1.003  SER 5  HG   polymer 1 1 149 ? ? ? 
PRD_002362 H33  H33  H 0 1 N N N -24.510 2.182   -17.579 5.097   -6.920  0.573  VAL 6  H    polymer 1 1 150 ? ? ? 
PRD_002362 H34  H34  H 0 1 N N N -25.568 2.389   -14.831 6.609   -6.749  -1.675 VAL 6  HA   polymer 1 1 151 ? ? ? 
PRD_002362 H35  H35  H 0 1 N N N -27.522 3.522   -15.753 4.162   -5.703  -2.423 VAL 6  HB   polymer 1 1 152 ? ? ? 
PRD_002362 H36  H36  H 0 0 N N N -26.419 5.608   -16.479 5.997   -3.308  -2.083 VAL 6  HG11 polymer 1 1 153 ? ? ? 
PRD_002362 H37  H37  H 0 0 N N N -25.618 4.868   -15.052 4.266   -3.330  -2.496 VAL 6  HG12 polymer 1 1 154 ? ? ? 
PRD_002362 H38  H38  H 0 0 N N N -24.876 4.711   -16.680 4.793   -3.738  -0.845 VAL 6  HG13 polymer 1 1 155 ? ? ? 
PRD_002362 H39  H39  H 0 0 N N N -27.582 4.216   -18.137 6.082   -6.443  -3.865 VAL 6  HG21 polymer 1 1 156 ? ? ? 
PRD_002362 H40  H40  H 0 0 N N N -26.144 3.189   -18.456 5.343   -4.922  -4.420 VAL 6  HG22 polymer 1 1 157 ? ? ? 
PRD_002362 H41  H41  H 0 0 N N N -27.687 2.435   -17.928 6.885   -4.890  -3.533 VAL 6  HG23 polymer 1 1 158 ? ? ? 
PRD_002362 H42  H42  H 0 1 N N N -25.449 -0.111  -16.964 7.419   -3.976  -1.903 TYR 7  H    polymer 1 1 159 ? ? ? 
PRD_002362 H43  H43  H 0 1 N N N -28.126 -1.144  -16.160 7.551   -3.069  0.905  TYR 7  HA   polymer 1 1 160 ? ? ? 
PRD_002362 H44  H44  H 0 1 N N N -26.188 -2.083  -18.331 10.024  -3.901  -0.680 TYR 7  HB2  polymer 1 1 161 ? ? ? 
PRD_002362 H45  H45  H 0 1 N N N -27.774 -2.834  -17.950 10.063  -3.010  0.860  TYR 7  HB3  polymer 1 1 162 ? ? ? 
PRD_002362 H46  H46  H 0 1 N N N -29.860 -1.583  -18.352 9.317   -6.221  -0.756 TYR 7  HD1  polymer 1 1 163 ? ? ? 
PRD_002362 H47  H47  H 0 1 N N N -26.093 0.092   -19.449 9.422   -4.085  2.935  TYR 7  HD2  polymer 1 1 164 ? ? ? 
PRD_002362 H48  H48  H 0 1 N N N -31.008 0.081   -19.733 9.114   -8.344  0.474  TYR 7  HE1  polymer 1 1 165 ? ? ? 
PRD_002362 H49  H49  H 0 1 N N N -27.237 1.782   -20.801 9.220   -6.204  4.172  TYR 7  HE2  polymer 1 1 166 ? ? ? 
PRD_002362 H50  H50  H 0 1 N N N -29.226 2.523   -21.522 9.884   -8.991  3.298  TYR 7  HH   polymer 1 1 167 ? ? ? 
PRD_002362 H51  H51  H 0 1 N N N -24.660 -2.081  -16.248 8.687   -0.809  1.028  ALA 8  H    polymer 1 1 168 ? ? ? 
PRD_002362 H52  H52  H 0 1 N N N -25.248 -4.404  -14.521 9.660   0.682   -1.016 ALA 8  HA   polymer 1 1 169 ? ? ? 
PRD_002362 H53  H53  H 0 1 N N N -22.837 -4.900  -14.781 6.692   0.192   -1.453 ALA 8  HB1  polymer 1 1 170 ? ? ? 
PRD_002362 H54  H54  H 0 1 N N N -23.632 -4.676  -16.376 7.507   1.633   -2.107 ALA 8  HB2  polymer 1 1 171 ? ? ? 
PRD_002362 H55  H55  H 0 1 N N N -22.614 -3.366  -15.687 8.027   0.009   -2.617 ALA 8  HB3  polymer 1 1 172 ? ? ? 
PRD_002362 H56  H56  H 0 1 N N N -24.626 -4.579  -12.421 8.026   3.097   -1.089 ILE 9  H    polymer 1 1 173 ? ? ? 
PRD_002362 H57  H57  H 0 1 N N N -24.187 -2.095  -10.927 7.295   3.485   1.748  ILE 9  HA   polymer 1 1 174 ? ? ? 
PRD_002362 H58  H58  H 0 1 N N N -23.960 -5.050  -10.142 9.774   3.902   1.620  ILE 9  HB   polymer 1 1 175 ? ? ? 
PRD_002362 H59  H59  H 0 0 N N N -26.205 -4.599  -10.820 9.683   6.166   2.669  ILE 9  HG12 polymer 1 1 176 ? ? ? 
PRD_002362 H60  H60  H 0 0 N N N -26.191 -4.549  -9.025  8.010   6.349   2.087  ILE 9  HG13 polymer 1 1 177 ? ? ? 
PRD_002362 H61  H61  H 0 0 N N N -24.151 -4.223  -7.816  8.903   6.141   -0.263 ILE 9  HG21 polymer 1 1 178 ? ? ? 
PRD_002362 H62  H62  H 0 0 N N N -22.677 -3.600  -8.631  10.549  5.896   0.366  ILE 9  HG22 polymer 1 1 179 ? ? ? 
PRD_002362 H63  H63  H 0 0 N N N -24.106 -2.532  -8.421  9.828   4.693   -0.730 ILE 9  HG23 polymer 1 1 180 ? ? ? 
PRD_002362 H64  H64  H 0 0 N N N -27.478 -2.775  -9.962  7.384   4.282   3.361  ILE 9  HD11 polymer 1 1 181 ? ? ? 
PRD_002362 H65  H65  H 0 0 N N N -26.029 -2.168  -9.092  9.041   4.212   4.006  ILE 9  HD12 polymer 1 1 182 ? ? ? 
PRD_002362 H66  H66  H 0 0 N N N -26.043 -2.218  -10.887 7.983   5.583   4.418  ILE 9  HD13 polymer 1 1 183 ? ? ? 
PRD_002362 H67  H67  H 0 1 N N N -22.205 -1.268  -10.177 6.231   5.760   2.062  TRP 10 H    polymer 1 1 184 ? ? ? 
PRD_002362 H68  H68  H 0 1 N N N -19.746 -1.993  -11.354 5.732   7.691   0.272  TRP 10 HA   polymer 1 1 185 ? ? ? 
PRD_002362 H69  H69  H 0 1 N N N -20.055 0.037   -10.007 5.550   6.045   -1.550 TRP 10 HB2  polymer 1 1 186 ? ? ? 
PRD_002362 H70  H70  H 0 1 N N N -20.236 -0.964  -8.526  4.230   5.214   -0.693 TRP 10 HB3  polymer 1 1 187 ? ? ? 
PRD_002362 H71  H71  H 0 1 N N N -18.033 -1.679  -7.304  1.858   6.053   -1.258 TRP 10 HD1  polymer 1 1 188 ? ? ? 
PRD_002362 H72  H72  H 0 1 N N N -15.520 -1.454  -7.808  0.860   8.096   -2.405 TRP 10 HE1  polymer 1 1 189 ? ? ? 
PRD_002362 H73  H73  H 0 1 N N N -18.338 -0.040  -12.141 6.116   8.797   -1.906 TRP 10 HE3  polymer 1 1 190 ? ? ? 
PRD_002362 H74  H74  H 0 1 N N N -13.893 -0.750  -9.975  1.785   10.600  -3.470 TRP 10 HZ2  polymer 1 1 191 ? ? ? 
PRD_002362 H75  H75  H 0 1 N N N -16.241 0.383   -13.386 6.005   10.989  -2.980 TRP 10 HZ3  polymer 1 1 192 ? ? ? 
PRD_002362 H76  H76  H 0 1 N N N -14.054 0.047   -12.295 3.854   11.889  -3.757 TRP 10 HH2  polymer 1 1 193 ? ? ? 
PRD_002362 H77  H77  H 0 1 N N N -18.330 -3.546  -11.113 2.889   7.947   -0.041 GLY 11 H    polymer 1 1 194 ? ? ? 
PRD_002362 H78  H78  H 0 1 N N N -17.040 -5.112  -9.844  1.858   7.087   2.604  GLY 11 HA2  polymer 1 1 195 ? ? ? 
PRD_002362 H79  H79  H 0 1 N N N -18.476 -5.400  -8.803  1.927   8.841   2.294  GLY 11 HA3  polymer 1 1 196 ? ? ? 
PRD_002362 H80  H80  H 0 1 N N N -20.180 -5.474  -11.391 -0.633  7.563   2.757  THR 12 H    polymer 1 1 197 ? ? ? 
PRD_002362 H81  H81  H 0 1 N N N -19.808 -8.362  -11.722 -2.189  8.560   0.720  THR 12 HA   polymer 1 1 198 ? ? ? 
PRD_002362 H82  H82  H 0 1 N N N -21.846 -8.283  -13.049 -0.876  7.158   -0.854 THR 12 HB   polymer 1 1 199 ? ? ? 
PRD_002362 H83  H83  H 0 1 N N N -21.827 -5.470  -12.561 -2.801  6.112   -1.806 THR 12 HG1  polymer 1 1 200 ? ? ? 
PRD_002362 H84  H84  H 0 0 N N N -23.339 -7.434  -11.170 -0.983  4.716   -0.724 THR 12 HG21 polymer 1 1 201 ? ? ? 
PRD_002362 H85  H85  H 0 0 N N N -21.956 -8.387  -10.533 -0.357  5.353   0.816  THR 12 HG22 polymer 1 1 202 ? ? ? 
PRD_002362 H86  H86  H 0 0 N N N -21.930 -6.593  -10.441 -2.048  4.808   0.699  THR 12 HG23 polymer 1 1 203 ? ? ? 
PRD_002362 H87  H87  H 0 1 N N N -18.566 -5.620  -13.447 -4.032  6.177   0.287  LEU 13 H    polymer 1 1 204 ? ? ? 
PRD_002362 H88  H88  H 0 1 N N N -18.262 -7.318  -15.896 -4.567  5.549   3.150  LEU 13 HA   polymer 1 1 205 ? ? ? 
PRD_002362 H89  H89  H 0 1 N N N -17.933 -4.316  -15.553 -6.587  6.728   1.189  LEU 13 HB2  polymer 1 1 206 ? ? ? 
PRD_002362 H90  H90  H 0 1 N N N -17.745 -5.240  -17.082 -6.999  6.071   2.791  LEU 13 HB3  polymer 1 1 207 ? ? ? 
PRD_002362 H91  H91  H 0 1 N N N -20.283 -4.953  -15.454 -5.015  8.338   2.306  LEU 13 HG   polymer 1 1 208 ? ? ? 
PRD_002362 H92  H92  H 0 0 N N N -21.081 -3.516  -17.301 -7.893  8.394   3.321  LEU 13 HD11 polymer 1 1 209 ? ? ? 
PRD_002362 H93  H93  H 0 0 N N N -19.671 -2.834  -16.421 -6.793  9.791   3.241  LEU 13 HD12 polymer 1 1 210 ? ? ? 
PRD_002362 H94  H94  H 0 0 N N N -19.443 -3.589  -18.035 -7.337  9.000   1.742  LEU 13 HD13 polymer 1 1 211 ? ? ? 
PRD_002362 H95  H95  H 0 0 N N N -21.458 -5.946  -17.386 -5.195  8.619   4.763  LEU 13 HD21 polymer 1 1 212 ? ? ? 
PRD_002362 H96  H96  H 0 0 N N N -19.873 -6.276  -18.163 -6.295  7.222   4.843  LEU 13 HD22 polymer 1 1 213 ? ? ? 
PRD_002362 H97  H97  H 0 0 N N N -20.298 -7.080  -16.614 -4.600  6.994   4.348  LEU 13 HD23 polymer 1 1 214 ? ? ? 
PRD_002362 H98  H98  H 0 1 N N N -16.605 -7.146  -13.252 -7.360  4.494   2.015  CYS 14 H    polymer 1 1 215 ? ? ? 
PRD_002362 H99  H99  H 0 1 N N N -14.092 -5.910  -14.099 -6.591  1.815   1.773  CYS 14 HA   polymer 1 1 216 ? ? ? 
PRD_002362 H100 H100 H 0 1 N N N -15.001 -7.246  -11.515 -8.965  2.705   1.953  CYS 14 HB2  polymer 1 1 217 ? ? ? 
PRD_002362 H101 H101 H 0 1 N N N -13.387 -6.498  -11.770 -8.881  3.097   0.219  CYS 14 HB3  polymer 1 1 218 ? ? ? 
PRD_002362 H102 H102 H 0 1 N N N -15.371 -9.164  -13.530 -6.641  4.355   -0.803 GLY 15 H    polymer 1 1 219 ? ? ? 
PRD_002362 H103 H103 H 0 1 N N N -13.056 -10.571 -12.990 -4.506  3.168   -2.172 GLY 15 HA2  polymer 1 1 220 ? ? ? 
PRD_002362 H104 H104 H 0 1 N N N -14.480 -11.245 -13.852 -6.002  2.575   -2.932 GLY 15 HA3  polymer 1 1 221 ? ? ? 
PRD_002362 H105 H105 H 0 1 N N N -13.041 -11.061 -17.083 -4.780  4.000   -4.784 NH2 16 HN1  polymer 1 1 222 ? ? ? 
PRD_002362 H106 H106 H 0 1 N N N -14.525 -11.109 -16.192 -5.286  5.600   -4.862 NH2 16 HN2  polymer 1 1 223 ? ? ? 
# 
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_002362 C1  O1   DOUB N N 1   
PRD_002362 C1  C2   SING N N 2   
PRD_002362 C2  H1   SING N N 3   
PRD_002362 C2  H2   SING N N 4   
PRD_002362 N1  C3   SING N N 5   
PRD_002362 N1  H3   SING N N 6   
PRD_002362 C3  C4   SING N N 7   
PRD_002362 C3  C5   SING N N 8   
PRD_002362 C3  H4   SING N N 9   
PRD_002362 C4  O2   DOUB N N 10  
PRD_002362 C5  C6   SING N N 11  
PRD_002362 C5  H5   SING N N 12  
PRD_002362 C5  H6   SING N N 13  
PRD_002362 C6  C7   DOUB Y N 14  
PRD_002362 C6  C8   SING Y N 15  
PRD_002362 C7  C9   SING Y N 16  
PRD_002362 C7  H7   SING N N 17  
PRD_002362 C8  C10  DOUB Y N 18  
PRD_002362 C8  H8   SING N N 19  
PRD_002362 C9  C11  DOUB Y N 20  
PRD_002362 C9  H9   SING N N 21  
PRD_002362 C10 C11  SING Y N 22  
PRD_002362 C10 H10  SING N N 23  
PRD_002362 C11 O3   SING N N 24  
PRD_002362 O3  H11  SING N N 25  
PRD_002362 N2  C12  SING N N 26  
PRD_002362 N2  H12  SING N N 27  
PRD_002362 C12 C13  SING N N 28  
PRD_002362 C12 C14  SING N N 29  
PRD_002362 C12 H13  SING N N 30  
PRD_002362 C13 O4   DOUB N N 31  
PRD_002362 C14 C15  SING N N 32  
PRD_002362 C14 H14  SING N N 33  
PRD_002362 C14 H15  SING N N 34  
PRD_002362 C15 C16  DOUB Y N 35  
PRD_002362 C15 C17  SING Y N 36  
PRD_002362 C16 C18  SING Y N 37  
PRD_002362 C16 H16  SING N N 38  
PRD_002362 C17 C19  DOUB Y N 39  
PRD_002362 C17 H17  SING N N 40  
PRD_002362 C18 C20  DOUB Y N 41  
PRD_002362 C18 H18  SING N N 42  
PRD_002362 C19 C20  SING Y N 43  
PRD_002362 C19 H19  SING N N 44  
PRD_002362 C20 H20  SING N N 45  
PRD_002362 N3  C21  SING N N 46  
PRD_002362 N3  H21  SING N N 47  
PRD_002362 C21 C22  SING N N 48  
PRD_002362 C21 C23  SING N N 49  
PRD_002362 C21 H22  SING N N 50  
PRD_002362 C22 O5   DOUB N N 51  
PRD_002362 C23 C24  SING N N 52  
PRD_002362 C23 H23  SING N N 53  
PRD_002362 C23 H24  SING N N 54  
PRD_002362 C24 C25  SING N N 55  
PRD_002362 C24 H25  SING N N 56  
PRD_002362 C24 H26  SING N N 57  
PRD_002362 C25 O6   DOUB N N 58  
PRD_002362 C25 O7   SING N N 59  
PRD_002362 O7  H27  SING N N 60  
PRD_002362 N4  C26  SING N N 61  
PRD_002362 N4  H28  SING N N 62  
PRD_002362 C26 C27  SING N N 63  
PRD_002362 C26 C28  SING N N 64  
PRD_002362 C26 H29  SING N N 65  
PRD_002362 C27 O8   DOUB N N 66  
PRD_002362 C28 O9   SING N N 67  
PRD_002362 C28 H30  SING N N 68  
PRD_002362 C28 H31  SING N N 69  
PRD_002362 O9  H32  SING N N 70  
PRD_002362 N5  C29  SING N N 71  
PRD_002362 N5  H33  SING N N 72  
PRD_002362 C29 C30  SING N N 73  
PRD_002362 C29 C31  SING N N 74  
PRD_002362 C29 H34  SING N N 75  
PRD_002362 C30 O10  DOUB N N 76  
PRD_002362 C31 C32  SING N N 77  
PRD_002362 C31 C33  SING N N 78  
PRD_002362 C31 H35  SING N N 79  
PRD_002362 C32 H36  SING N N 80  
PRD_002362 C32 H37  SING N N 81  
PRD_002362 C32 H38  SING N N 82  
PRD_002362 C33 H39  SING N N 83  
PRD_002362 C33 H40  SING N N 84  
PRD_002362 C33 H41  SING N N 85  
PRD_002362 N6  C34  SING N N 86  
PRD_002362 N6  H42  SING N N 87  
PRD_002362 C34 C35  SING N N 88  
PRD_002362 C34 C36  SING N N 89  
PRD_002362 C34 H43  SING N N 90  
PRD_002362 C35 O11  DOUB N N 91  
PRD_002362 C36 C37  SING N N 92  
PRD_002362 C36 H44  SING N N 93  
PRD_002362 C36 H45  SING N N 94  
PRD_002362 C37 C38  DOUB Y N 95  
PRD_002362 C37 C39  SING Y N 96  
PRD_002362 C38 C40  SING Y N 97  
PRD_002362 C38 H46  SING N N 98  
PRD_002362 C39 C41  DOUB Y N 99  
PRD_002362 C39 H47  SING N N 100 
PRD_002362 C40 C42  DOUB Y N 101 
PRD_002362 C40 H48  SING N N 102 
PRD_002362 C41 C42  SING Y N 103 
PRD_002362 C41 H49  SING N N 104 
PRD_002362 C42 O12  SING N N 105 
PRD_002362 O12 H50  SING N N 106 
PRD_002362 N7  C43  SING N N 107 
PRD_002362 N7  H51  SING N N 108 
PRD_002362 C43 C44  SING N N 109 
PRD_002362 C43 C45  SING N N 110 
PRD_002362 C43 H52  SING N N 111 
PRD_002362 C44 O13  DOUB N N 112 
PRD_002362 C45 H53  SING N N 113 
PRD_002362 C45 H54  SING N N 114 
PRD_002362 C45 H55  SING N N 115 
PRD_002362 N8  C46  SING N N 116 
PRD_002362 N8  H56  SING N N 117 
PRD_002362 C46 C47  SING N N 118 
PRD_002362 C46 C48  SING N N 119 
PRD_002362 C46 H57  SING N N 120 
PRD_002362 C47 O14  DOUB N N 121 
PRD_002362 C48 C49  SING N N 122 
PRD_002362 C48 C50  SING N N 123 
PRD_002362 C48 H58  SING N N 124 
PRD_002362 C49 C51  SING N N 125 
PRD_002362 C49 H59  SING N N 126 
PRD_002362 C49 H60  SING N N 127 
PRD_002362 C50 H61  SING N N 128 
PRD_002362 C50 H62  SING N N 129 
PRD_002362 C50 H63  SING N N 130 
PRD_002362 C51 H64  SING N N 131 
PRD_002362 C51 H65  SING N N 132 
PRD_002362 C51 H66  SING N N 133 
PRD_002362 N9  C52  SING N N 134 
PRD_002362 N9  H67  SING N N 135 
PRD_002362 C52 C53  SING N N 136 
PRD_002362 C52 C54  SING N N 137 
PRD_002362 C52 H68  SING N N 138 
PRD_002362 C53 O15  DOUB N N 139 
PRD_002362 C54 C55  SING N N 140 
PRD_002362 C54 H69  SING N N 141 
PRD_002362 C54 H70  SING N N 142 
PRD_002362 C55 C56  DOUB Y N 143 
PRD_002362 C55 C57  SING Y N 144 
PRD_002362 C56 N10  SING Y N 145 
PRD_002362 C56 H71  SING N N 146 
PRD_002362 C57 C58  DOUB Y N 147 
PRD_002362 C57 C59  SING Y N 148 
PRD_002362 N10 C58  SING Y N 149 
PRD_002362 N10 H72  SING N N 150 
PRD_002362 C58 C60  SING Y N 151 
PRD_002362 C59 C61  DOUB Y N 152 
PRD_002362 C59 H73  SING N N 153 
PRD_002362 C60 C62  DOUB Y N 154 
PRD_002362 C60 H74  SING N N 155 
PRD_002362 C61 C62  SING Y N 156 
PRD_002362 C61 H75  SING N N 157 
PRD_002362 C62 H76  SING N N 158 
PRD_002362 N11 C63  SING N N 159 
PRD_002362 N11 H77  SING N N 160 
PRD_002362 C63 C64  SING N N 161 
PRD_002362 C63 H78  SING N N 162 
PRD_002362 C63 H79  SING N N 163 
PRD_002362 C64 O16  DOUB N N 164 
PRD_002362 N12 C65  SING N N 165 
PRD_002362 N12 H80  SING N N 166 
PRD_002362 C65 C66  SING N N 167 
PRD_002362 C65 C67  SING N N 168 
PRD_002362 C65 H81  SING N N 169 
PRD_002362 C66 O17  DOUB N N 170 
PRD_002362 C67 O18  SING N N 171 
PRD_002362 C67 C68  SING N N 172 
PRD_002362 C67 H82  SING N N 173 
PRD_002362 O18 H83  SING N N 174 
PRD_002362 C68 H84  SING N N 175 
PRD_002362 C68 H85  SING N N 176 
PRD_002362 C68 H86  SING N N 177 
PRD_002362 N13 C69  SING N N 178 
PRD_002362 N13 H87  SING N N 179 
PRD_002362 C69 C70  SING N N 180 
PRD_002362 C69 C71  SING N N 181 
PRD_002362 C69 H88  SING N N 182 
PRD_002362 C70 O19  DOUB N N 183 
PRD_002362 C71 C72  SING N N 184 
PRD_002362 C71 H89  SING N N 185 
PRD_002362 C71 H90  SING N N 186 
PRD_002362 C72 C73  SING N N 187 
PRD_002362 C72 C74  SING N N 188 
PRD_002362 C72 H91  SING N N 189 
PRD_002362 C73 H92  SING N N 190 
PRD_002362 C73 H93  SING N N 191 
PRD_002362 C73 H94  SING N N 192 
PRD_002362 C74 H95  SING N N 193 
PRD_002362 C74 H96  SING N N 194 
PRD_002362 C74 H97  SING N N 195 
PRD_002362 N14 C75  SING N N 196 
PRD_002362 N14 H98  SING N N 197 
PRD_002362 C75 C76  SING N N 198 
PRD_002362 C75 C77  SING N N 199 
PRD_002362 C75 H99  SING N N 200 
PRD_002362 C76 O20  DOUB N N 201 
PRD_002362 C77 S1   SING N N 202 
PRD_002362 C77 H100 SING N N 203 
PRD_002362 C77 H101 SING N N 204 
PRD_002362 N15 C78  SING N N 205 
PRD_002362 N15 H102 SING N N 206 
PRD_002362 C78 C79  SING N N 207 
PRD_002362 C78 H103 SING N N 208 
PRD_002362 C78 H104 SING N N 209 
PRD_002362 C79 O21  DOUB N N 210 
PRD_002362 N16 H105 SING N N 211 
PRD_002362 N16 H106 SING N N 212 
PRD_002362 C1  N1   SING N N 213 
PRD_002362 C2  S1   SING N N 214 
PRD_002362 C4  N2   SING N N 215 
PRD_002362 C13 N3   SING N N 216 
PRD_002362 C22 N4   SING N N 217 
PRD_002362 C27 N5   SING N N 218 
PRD_002362 C30 N6   SING N N 219 
PRD_002362 C35 N7   SING N N 220 
PRD_002362 C44 N8   SING N N 221 
PRD_002362 C47 N9   SING N N 222 
PRD_002362 C53 N11  SING N N 223 
PRD_002362 C64 N12  SING N N 224 
PRD_002362 C66 N13  SING N N 225 
PRD_002362 C70 N14  SING N N 226 
PRD_002362 C76 N15  SING N N 227 
PRD_002362 C79 N16  SING N N 228 
# 
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_002362 InChI            InChI                1.06  "InChI=1S/C79H106N16O21S/c1-9-42(6)66-78(115)90-58(33-48-34-81-52-18-14-13-17-51(48)52)69(106)83-36-62(101)93-67(44(8)97)79(116)88-54(29-40(2)3)73(110)92-60(70(107)82-35-61(80)100)38-117-39-63(102)85-55(31-46-19-23-49(98)24-20-46)74(111)87-57(30-45-15-11-10-12-16-45)75(112)86-53(27-28-64(103)104)71(108)91-59(37-96)76(113)94-65(41(4)5)77(114)89-56(32-47-21-25-50(99)26-22-47)72(109)84-43(7)68(105)95-66/h10-26,34,40-44,53-60,65-67,81,96-99H,9,27-33,35-39H2,1-8H3,(H2,80,100)(H,82,107)(H,83,106)(H,84,109)(H,85,102)(H,86,112)(H,87,111)(H,88,116)(H,89,114)(H,90,115)(H,91,108)(H,92,110)(H,93,101)(H,94,113)(H,95,105)(H,103,104)/t42-,43-,44+,53-,54-,55+,56-,57-,58-,59-,60-,65-,66-,67-/m0/s1" 
PRD_002362 InChIKey         InChI                1.06  WXUTUOPKJKDCBA-BXHKVFOZSA-N                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                        
PRD_002362 SMILES_CANONICAL CACTVS               3.385 "CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc4ccc(O)cc4)NC(=O)CSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc5c[nH]c6ccccc56)NC1=O)[C@@H](C)O)C(=O)NCC(N)=O)C(C)C"                                                                                                                                                                                                                                                                                                                                                                                                                                
PRD_002362 SMILES           CACTVS               3.385 "CC[CH](C)[CH]1NC(=O)[CH](C)NC(=O)[CH](Cc2ccc(O)cc2)NC(=O)[CH](NC(=O)[CH](CO)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](Cc3ccccc3)NC(=O)[CH](Cc4ccc(O)cc4)NC(=O)CSC[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](NC(=O)CNC(=O)[CH](Cc5c[nH]c6ccccc56)NC1=O)[CH](C)O)C(=O)NCC(N)=O)C(C)C"                                                                                                                                                                                                                                                                                                                                                                                                                                                   
PRD_002362 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C)Cc2ccc(cc2)O)C(C)C)CO)CCC(=O)O)Cc3ccccc3)Cc4ccc(cc4)O)C(=O)NCC(=O)N)CC(C)C)[C@@H](C)O)Cc5c[nH]c6c5cccc6"                                                                                                                                                                                                                                                                                                                                                                                                                                
PRD_002362 SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(C)C1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(CSCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C)Cc2ccc(cc2)O)C(C)C)CO)CCC(=O)O)Cc3ccccc3)Cc4ccc(cc4)O)C(=O)NCC(=O)N)CC(C)C)C(C)O)Cc5c[nH]c6c5cccc6"                                                                                                                                                                                                                                                                                                                                                                                                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           PRD_002362 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "3-[(5~{R},8~{S},11~{S},14~{S},17~{S},20~{S},23~{S},26~{S},29~{S},35~{S},38~{S},41~{R})-41-[(2-azanyl-2-oxidanylidene-ethyl)carbamoyl]-26-[(2~{S})-butan-2-yl]-14-(hydroxymethyl)-5,20-bis[(4-hydroxyphenyl)methyl]-29-(1~{H}-indol-3-ylmethyl)-23-methyl-38-(2-methylpropyl)-35-[(1~{R})-1-oxidanylethyl]-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecakis(oxidanylidene)-8-(phenylmethyl)-17-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-11-yl]propanoic acid" 
# 
