data_PRDCC_000899
# 
_chem_comp.id                                    PRD_000899 
_chem_comp.name                                  "METHYL (2S)-1-[(2R,5S,8S,12S,13S)-2,13-DIBENZYL-12-HYDROXY-3,5-DIMETHYL-8-(2-METHYLPROPYL)-15-(3-[(METHYLSULFONYL)AMINO]-5-{[(1R)-1-PHENYLETHYL]CARBAMOYL}PHENYL)-4,7,10,15-TETRAOXO-3,6,9,14-TETRAAZAPENTADECAN-1-OYL]PYRROLIDINE-2-CARBOXYLATE" 
_chem_comp.formula                               "C53 H67 N7 O11 S" 
_chem_comp.formula_weight                        1010.204 
_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_000899 C1  C1  C 0 1 N N N 2.842  2.154  2.762   -6.279  -4.309 3.403  QSC 1 CAE  polymer 1 1 1   ? ? ? 
PRD_000899 C2  C2  C 0 1 Y N N -1.970 4.042  3.146   -1.360  -3.625 3.941  QSC 1 CAT  polymer 1 1 2   ? ? ? 
PRD_000899 C3  C3  C 0 1 Y N N -1.162 4.010  1.886   -1.748  -4.868 3.477  QSC 1 CAY  polymer 1 1 3   ? ? ? 
PRD_000899 C4  C4  C 0 1 Y N N -1.336 3.888  4.480   -2.234  -2.556 3.867  QSC 1 CAZ  polymer 1 1 4   ? ? ? 
PRD_000899 C5  C5  C 0 1 Y N N 0.321  3.824  1.972   -3.009  -5.042 2.938  QSC 1 CBE  polymer 1 1 5   ? ? ? 
PRD_000899 C6  C6  C 0 1 Y N N 0.140  3.701  4.567   -3.495  -2.730 3.328  QSC 1 CBF  polymer 1 1 6   ? ? ? 
PRD_000899 N1  N1  N 0 1 N N N 3.023  4.598  2.612   -5.600  -3.001 1.452  QSC 1 NBR  polymer 1 1 7   ? ? ? 
PRD_000899 C7  C7  C 0 1 Y N N 0.955  3.661  3.305   -3.883  -3.973 2.863  QSC 1 CCI  polymer 1 1 8   ? ? ? 
PRD_000899 C8  C8  C 0 1 N N R 2.459  3.479  3.369   -5.257  -4.163 2.275  QSC 1 CCL  polymer 1 1 9   ? ? ? 
PRD_000899 C9  C9  C 0 1 N N N 3.937  11.065 4.880   -11.324 -0.947 -1.748 USC 2 CAG  polymer 1 1 10  ? ? ? 
PRD_000899 O1  O1  O 0 1 N N N 3.833  5.707  4.515   -7.016  -4.200 0.231  USC 2 OAI  polymer 1 1 11  ? ? ? 
PRD_000899 O2  O2  O 0 1 N N N 7.241  7.510  -1.206  -6.229  2.658  -1.335 USC 2 OAJ  polymer 1 1 12  ? ? ? 
PRD_000899 O3  O3  O 0 1 N N N 2.216  10.492 2.969   -10.019 -3.175 -2.423 USC 2 OAO  polymer 1 1 13  ? ? ? 
PRD_000899 O4  O4  O 0 1 N N N 3.330  12.678 2.847   -11.098 -1.884 -4.237 USC 2 OAP  polymer 1 1 14  ? ? ? 
PRD_000899 C10 C10 C 0 1 Y N N 4.107  8.253  2.827   -7.768  -2.078 -1.416 USC 2 CBG  polymer 1 1 15  ? ? ? 
PRD_000899 C11 C11 C 0 1 Y N N 5.369  8.951  0.614   -7.501  0.252  -1.948 USC 2 CBH  polymer 1 1 16  ? ? ? 
PRD_000899 C12 C12 C 0 1 Y N N 4.891  6.436  1.160   -6.244  -0.717 -0.128 USC 2 CBI  polymer 1 1 17  ? ? ? 
PRD_000899 N2  N2  N 0 1 N N N 4.600  10.710 2.195   -9.021  -1.108 -3.233 USC 2 NBU  polymer 1 1 18  ? ? ? 
PRD_000899 C13 C13 C 0 1 N N N 3.677  5.678  3.300   -6.495  -3.124 0.451  USC 2 CBX  polymer 1 1 19  ? ? ? 
PRD_000899 C14 C14 C 0 1 N N N 6.142  7.042  -0.956  -5.942  1.697  -0.650 USC 2 CBY  polymer 1 1 20  ? ? ? 
PRD_000899 C15 C15 C 0 1 Y N N 4.666  9.300  1.894   -8.094  -0.977 -2.196 USC 2 CCF  polymer 1 1 21  ? ? ? 
PRD_000899 C16 C16 C 0 1 Y N N 4.223  6.809  2.443   -6.841  -1.951 -0.380 USC 2 CCG  polymer 1 1 22  ? ? ? 
PRD_000899 C17 C17 C 0 1 Y N N 5.442  7.519  0.284   -6.574  0.386  -0.913 USC 2 CCH  polymer 1 1 23  ? ? ? 
PRD_000899 S1  S1  S 0 1 N N N 3.428  11.250 3.163   -10.433 -1.936 -2.982 USC 2 SCT  polymer 1 1 24  ? ? ? 
PRD_000899 N3  N3  N 0 1 N N N 5.472  5.993  -1.705  -5.047  1.825  0.350  PSA 3 N    polymer 1 1 25  ? ? ? 
PRD_000899 C18 C18 C 0 1 N N S 6.112  5.410  -2.863  -4.420  3.123  0.610  PSA 3 CA   polymer 1 1 26  ? ? ? 
PRD_000899 C19 C19 C 0 1 N N N 6.074  3.919  -2.628  -5.330  3.956  1.515  PSA 3 CB   polymer 1 1 27  ? ? ? 
PRD_000899 C20 C20 C 0 1 Y N N 6.465  3.561  -1.196  -6.611  4.270  0.787  PSA 3 CG   polymer 1 1 28  ? ? ? 
PRD_000899 C21 C21 C 0 1 Y N N 7.596  4.217  -0.461  -7.690  3.411  0.883  PSA 3 CD1  polymer 1 1 29  ? ? ? 
PRD_000899 C22 C22 C 0 1 Y N N 5.736  2.476  -0.492  -6.710  5.421  0.027  PSA 3 CD2  polymer 1 1 30  ? ? ? 
PRD_000899 C23 C23 C 0 1 Y N N 7.944  3.783  0.924   -8.865  3.699  0.215  PSA 3 CE1  polymer 1 1 31  ? ? ? 
PRD_000899 C24 C24 C 0 1 Y N N 6.076  2.048  0.884   -7.885  5.709  -0.641 PSA 3 CE2  polymer 1 1 32  ? ? ? 
PRD_000899 C25 C25 C 0 1 Y N N 7.194  2.697  1.606   -8.962  4.847  -0.549 PSA 3 CZ   polymer 1 1 33  ? ? ? 
PRD_000899 C26 C26 C 0 1 N N S 5.343  5.841  -4.114  -3.072  2.909  1.300  PSA 3 CH   polymer 1 1 34  ? ? ? 
PRD_000899 O5  O5  O 0 1 N N N 4.006  5.480  -4.092  -3.273  2.221  2.536  PSA 3 OH   polymer 1 1 35  ? ? ? 
PRD_000899 C27 C27 C 0 1 N N N 5.678  7.261  -4.613  -2.161  2.077  0.395  PSA 3 CM   polymer 1 1 36  ? ? ? 
PRD_000899 C28 C28 C 0 1 N N N 7.134  7.369  -5.103  -0.794  1.970  1.020  PSA 3 C    polymer 1 1 37  ? ? ? 
PRD_000899 O6  O6  O 0 1 N N N 8.057  7.818  -4.420  -0.569  2.507  2.083  PSA 3 O    polymer 1 1 38  ? ? ? 
PRD_000899 N4  N4  N 0 1 N N N 7.346  6.892  -6.475  0.179   1.277  0.395  LEU 4 N    polymer 1 1 39  ? ? ? 
PRD_000899 C29 C29 C 0 1 N N S 8.663  6.968  -7.039  1.537   1.265  0.945  LEU 4 CA   polymer 1 1 40  ? ? ? 
PRD_000899 C30 C30 C 0 1 N N N 9.069  8.405  -7.019  2.530   1.079  -0.173 LEU 4 C    polymer 1 1 41  ? ? ? 
PRD_000899 O7  O7  O 0 1 N N N 8.298  9.288  -7.321  2.151   0.718  -1.267 LEU 4 O    polymer 1 1 42  ? ? ? 
PRD_000899 C31 C31 C 0 1 N N N 8.587  6.502  -8.491  1.672   0.113  1.944  LEU 4 CB   polymer 1 1 43  ? ? ? 
PRD_000899 C32 C32 C 0 1 N N N 9.941  6.629  -9.192  3.042   0.185  2.622  LEU 4 CG   polymer 1 1 44  ? ? ? 
PRD_000899 C33 C33 C 0 1 N N N 10.858 5.545  -8.705  3.113   1.438  3.497  LEU 4 CD1  polymer 1 1 45  ? ? ? 
PRD_000899 C34 C34 C 0 1 N N N 9.689  6.454  -10.681 3.246   -1.058 3.492  LEU 4 CD2  polymer 1 1 46  ? ? ? 
PRD_000899 N5  N5  N 0 1 N N N 10.441 8.714  -6.681  3.840   1.313  0.043  ALA 5 N    polymer 1 1 47  ? ? ? 
PRD_000899 C35 C35 C 0 1 N N S 10.918 10.065 -6.710  4.790   1.239  -1.070 ALA 5 CA   polymer 1 1 48  ? ? ? 
PRD_000899 C36 C36 C 0 1 N N N 11.842 10.245 -7.914  6.165   0.927  -0.536 ALA 5 C    polymer 1 1 49  ? ? ? 
PRD_000899 O8  O8  O 0 1 N N N 12.482 9.294  -8.322  6.333   0.780  0.656  ALA 5 O    polymer 1 1 50  ? ? ? 
PRD_000899 C37 C37 C 0 1 N N N 11.777 10.292 -5.486  4.821   2.581  -1.804 ALA 5 CB   polymer 1 1 51  ? ? ? 
PRD_000899 N6  N6  N 0 1 N N N 11.991 11.536 -8.554  7.206   0.809  -1.383 ZAE 6 N    polymer 1 1 52  ? ? ? 
PRD_000899 C38 C38 C 0 1 N N R 12.930 11.666 -9.654  8.542   0.506  -0.865 ZAE 6 CA   polymer 1 1 53  ? ? ? 
PRD_000899 C39 C39 C 0 1 N N N 12.335 12.282 -10.875 9.031   -0.788 -1.463 ZAE 6 C    polymer 1 1 54  ? ? ? 
PRD_000899 O9  O9  O 0 1 N N N 12.619 13.406 -11.225 8.582   -1.175 -2.521 ZAE 6 O    polymer 1 1 55  ? ? ? 
PRD_000899 C40 C40 C 0 1 N N N 14.112 12.533 -9.239  9.503   1.636  -1.238 ZAE 6 CB   polymer 1 1 56  ? ? ? 
PRD_000899 C41 C41 C 0 1 Y N N 14.796 11.935 -8.003  9.091   2.901  -0.530 ZAE 6 CG   polymer 1 1 57  ? ? ? 
PRD_000899 C42 C42 C 0 1 Y N N 15.663 10.733 -8.128  9.602   3.191  0.720  ZAE 6 CD1  polymer 1 1 58  ? ? ? 
PRD_000899 C43 C43 C 0 1 Y N N 14.606 12.571 -6.661  8.205   3.773  -1.135 ZAE 6 CD2  polymer 1 1 59  ? ? ? 
PRD_000899 C44 C44 C 0 1 Y N N 16.326 10.145 -6.923  9.224   4.351  1.370  ZAE 6 CE1  polymer 1 1 60  ? ? ? 
PRD_000899 C45 C45 C 0 1 Y N N 15.287 11.979 -5.459  7.827   4.934  -0.485 ZAE 6 CE2  polymer 1 1 61  ? ? ? 
PRD_000899 C46 C46 C 0 1 Y N N 16.140 10.767 -5.587  8.335   5.221  0.768  ZAE 6 CZ   polymer 1 1 62  ? ? ? 
PRD_000899 C47 C47 C 0 1 N N N 11.244 12.683 -8.100  7.002   0.986  -2.823 ZAE 6 C10  polymer 1 1 63  ? ? ? 
PRD_000899 C48 C48 C 0 1 N N N 9.895  15.610 -13.636 8.870   -5.995 -2.189 PLJ 7 CM   polymer 1 1 64  ? ? ? 
PRD_000899 O10 O10 O 0 1 N N N 9.489  13.713 -11.770 8.400   -3.573 -1.315 PLJ 7 O    polymer 1 1 65  ? ? ? 
PRD_000899 C49 C49 C 0 1 N N N 10.276 9.703  -12.607 11.910  -1.906 0.525  PLJ 7 CG   polymer 1 1 66  ? ? ? 
PRD_000899 C50 C50 C 0 1 N N N 9.774  10.970 -13.251 11.623  -3.204 -0.276 PLJ 7 CB   polymer 1 1 67  ? ? ? 
PRD_000899 C51 C51 C 0 1 N N N 10.970 10.149 -11.340 10.522  -1.219 0.511  PLJ 7 CD   polymer 1 1 68  ? ? ? 
PRD_000899 O11 O11 O 0 1 N Y N 10.455 14.327 -13.716 9.925   -5.015 -2.005 PLJ 7 OXT  polymer 1 1 69  ? ? ? 
PRD_000899 C52 C52 C 0 1 N N N 10.137 13.371 -12.762 9.562   -3.806 -1.551 PLJ 7 C    polymer 1 1 70  ? ? ? 
PRD_000899 C53 C53 C 0 1 N N S 10.763 11.997 -12.870 10.603  -2.737 -1.336 PLJ 7 CA   polymer 1 1 71  ? ? ? 
PRD_000899 N7  N7  N 0 1 N N N 11.394 11.505 -11.643 9.967   -1.516 -0.822 PLJ 7 N    polymer 1 1 72  ? ? ? 
PRD_000899 H1  H1  H 0 1 N N N 2.402  1.338  3.354   -6.269  -3.411 4.021  QSC 1 HAE  polymer 1 1 73  ? ? ? 
PRD_000899 H2  H2  H 0 0 N N N 2.466  2.101  1.730   -7.273  -4.446 2.978  QSC 1 HAEA polymer 1 1 74  ? ? ? 
PRD_000899 H3  H3  H 0 0 N N N 3.938  2.055  2.758   -6.024  -5.174 4.016  QSC 1 HAEB polymer 1 1 75  ? ? ? 
PRD_000899 H4  H4  H 0 1 N N N -3.039 4.180  3.083   -0.377  -3.490 4.366  QSC 1 HAT  polymer 1 1 76  ? ? ? 
PRD_000899 H5  H5  H 0 1 N N N -1.644 4.120  0.926   -1.066  -5.703 3.535  QSC 1 HAY  polymer 1 1 77  ? ? ? 
PRD_000899 H6  H6  H 0 1 N N N -1.938 3.911  5.377   -1.931  -1.585 4.229  QSC 1 HAZ  polymer 1 1 78  ? ? ? 
PRD_000899 H7  H7  H 0 1 N N N 0.923  3.809  1.075   -3.312  -6.013 2.576  QSC 1 HBE  polymer 1 1 79  ? ? ? 
PRD_000899 H8  H8  H 0 1 N N N 0.620  3.595  5.529   -4.177  -1.895 3.269  QSC 1 HBF  polymer 1 1 80  ? ? ? 
PRD_000899 H9  H9  H 0 0 N N N 2.953  4.611  1.615   -5.184  -2.142 1.627  QSC 1 HNBR polymer 1 1 81  ? ? ? 
PRD_000899 H10 H10 H 0 1 N N N 2.792  3.519  4.417   -5.267  -5.061 1.657  QSC 1 HCL  polymer 1 1 82  ? ? ? 
PRD_000899 H11 H11 H 0 1 N N N 4.861  11.636 5.052   -10.727 -0.877 -0.840 USC 2 HAG  polymer 1 1 83  ? ? ? 
PRD_000899 H12 H12 H 0 0 N N N 3.143  11.444 5.540   -11.503 0.052  -2.144 USC 2 HAGA polymer 1 1 84  ? ? ? 
PRD_000899 H13 H13 H 0 0 N N N 4.117  10.002 5.096   -12.277 -1.424 -1.521 USC 2 HAGB polymer 1 1 85  ? ? ? 
PRD_000899 H14 H14 H 0 1 N N N 3.632  8.539  3.754   -8.234  -3.032 -1.609 USC 2 HBG  polymer 1 1 86  ? ? ? 
PRD_000899 H15 H15 H 0 1 N N N 5.796  9.707  -0.027  -7.756  1.107  -2.556 USC 2 HBH  polymer 1 1 87  ? ? ? 
PRD_000899 H16 H16 H 0 1 N N N 4.976  5.400  0.868   -5.528  -0.617 0.674  USC 2 HBI  polymer 1 1 88  ? ? ? 
PRD_000899 H17 H17 H 0 0 N N N 5.470  10.960 2.621   -8.838  -0.713 -4.100 USC 2 HNBU polymer 1 1 89  ? ? ? 
PRD_000899 H18 H18 H 0 1 N N N 4.568  5.674  -1.420  -4.817  1.057  0.896  PSA 3 H    polymer 1 1 90  ? ? ? 
PRD_000899 H19 H19 H 0 1 N N N 7.156  5.747  -2.940  -4.266  3.648  -0.333 PSA 3 HA   polymer 1 1 91  ? ? ? 
PRD_000899 H20 H20 H 0 1 N N N 5.054  3.554  -2.821  -5.556  3.393  2.421  PSA 3 HB2  polymer 1 1 92  ? ? ? 
PRD_000899 H21 H21 H 0 1 N N N 6.775  3.431  -3.321  -4.826  4.885  1.781  PSA 3 HB3  polymer 1 1 93  ? ? ? 
PRD_000899 H22 H22 H 0 1 N N N 8.160  5.006  -0.936  -7.614  2.514  1.480  PSA 3 HD1  polymer 1 1 94  ? ? ? 
PRD_000899 H23 H23 H 0 1 N N N 4.925  1.979  -1.004  -5.869  6.095  -0.044 PSA 3 HD2  polymer 1 1 95  ? ? ? 
PRD_000899 H24 H24 H 0 1 N N N 8.758  4.269  1.441   -9.707  3.027  0.289  PSA 3 HE1  polymer 1 1 96  ? ? ? 
PRD_000899 H25 H25 H 0 1 N N N 5.509  1.263  1.361   -7.963  6.609  -1.234 PSA 3 HE2  polymer 1 1 97  ? ? ? 
PRD_000899 H26 H26 H 0 1 N N N 7.458  2.388  2.606   -9.880  5.073  -1.071 PSA 3 HZ   polymer 1 1 98  ? ? ? 
PRD_000899 H27 H27 H 0 1 N N N 5.779  5.203  -4.897  -2.605  3.876  1.494  PSA 3 HC   polymer 1 1 99  ? ? ? 
PRD_000899 H28 H28 H 0 1 N N N 3.585  5.774  -4.891  -3.685  1.352  2.440  PSA 3 HH   polymer 1 1 100 ? ? ? 
PRD_000899 H29 H29 H 0 1 N N N 5.003  7.514  -5.444  -2.584  1.079  0.274  PSA 3 HM1  polymer 1 1 101 ? ? ? 
PRD_000899 H30 H30 H 0 1 N N N 5.527  7.973  -3.788  -2.079  2.558  -0.579 PSA 3 HM2  polymer 1 1 102 ? ? ? 
PRD_000899 H31 H31 H 0 1 N N N 6.585  6.520  -7.007  -0.019  0.787  -0.418 LEU 4 H    polymer 1 1 103 ? ? ? 
PRD_000899 H32 H32 H 0 1 N N N 9.381  6.352  -6.478  1.733   2.210  1.452  LEU 4 HA   polymer 1 1 104 ? ? ? 
PRD_000899 H33 H33 H 0 1 N N N 8.271  5.449  -8.512  0.889   0.193  2.698  LEU 4 HB2  polymer 1 1 105 ? ? ? 
PRD_000899 H34 H34 H 0 1 N N N 7.848  7.117  -9.026  1.576   -0.837 1.418  LEU 4 HB3  polymer 1 1 106 ? ? ? 
PRD_000899 H35 H35 H 0 1 N N N 10.377 7.619  -8.994  3.822   0.228  1.862  LEU 4 HG   polymer 1 1 107 ? ? ? 
PRD_000899 H36 H36 H 0 0 N N N 11.832 5.635  -9.208  2.384   1.360  4.303  LEU 4 HD11 polymer 1 1 108 ? ? ? 
PRD_000899 H37 H37 H 0 0 N N N 10.996 5.643  -7.618  4.114   1.529  3.920  LEU 4 HD12 polymer 1 1 109 ? ? ? 
PRD_000899 H38 H38 H 0 0 N N N 10.417 4.563  -8.932  2.893   2.317  2.892  LEU 4 HD13 polymer 1 1 110 ? ? ? 
PRD_000899 H39 H39 H 0 0 N N N 10.640 6.538  -11.227 3.195   -1.950 2.868  LEU 4 HD21 polymer 1 1 111 ? ? ? 
PRD_000899 H40 H40 H 0 0 N N N 9.248  5.463  -10.864 4.221   -1.007 3.975  LEU 4 HD22 polymer 1 1 112 ? ? ? 
PRD_000899 H41 H41 H 0 0 N N N 8.996  7.234  -11.030 2.466   -1.100 4.252  LEU 4 HD23 polymer 1 1 113 ? ? ? 
PRD_000899 H42 H42 H 0 1 N N N 11.064 7.976  -6.424  4.153   1.531  0.934  ALA 5 H    polymer 1 1 114 ? ? ? 
PRD_000899 H43 H43 H 0 1 N N N 10.093 10.791 -6.746  4.481   0.454  -1.760 ALA 5 HA   polymer 1 1 115 ? ? ? 
PRD_000899 H44 H44 H 0 1 N N N 12.154 11.325 -5.489  5.130   3.366  -1.114 ALA 5 HB1  polymer 1 1 116 ? ? ? 
PRD_000899 H45 H45 H 0 1 N N N 11.176 10.123 -4.580  5.529   2.525  -2.632 ALA 5 HB2  polymer 1 1 117 ? ? ? 
PRD_000899 H46 H46 H 0 1 N N N 12.625 9.592  -5.499  3.827   2.807  -2.190 ALA 5 HB3  polymer 1 1 118 ? ? ? 
PRD_000899 H47 H47 H 0 1 N Y N 13.313 10.669 -9.918  8.497   0.410  0.220  ZAE 6 HA   polymer 1 1 119 ? ? ? 
PRD_000899 H48 H48 H 0 1 N N N 14.835 12.583 -10.067 10.516  1.365  -0.939 ZAE 6 HB2  polymer 1 1 120 ? ? ? 
PRD_000899 H49 H49 H 0 1 N N N 13.755 13.546 -9.003  9.474   1.796  -2.316 ZAE 6 HB3  polymer 1 1 121 ? ? ? 
PRD_000899 H50 H50 H 0 1 N N N 15.815 10.281 -9.097  10.298  2.511  1.191  ZAE 6 HD1  polymer 1 1 122 ? ? ? 
PRD_000899 H51 H51 H 0 1 N N N 13.985 13.448 -6.557  7.809   3.549  -2.114 ZAE 6 HD2  polymer 1 1 123 ? ? ? 
PRD_000899 H52 H52 H 0 1 N N N 16.943 9.264  -7.025  9.623   4.577  2.348  ZAE 6 HE1  polymer 1 1 124 ? ? ? 
PRD_000899 H53 H53 H 0 1 N N N 15.155 12.439 -4.491  7.135   5.616  -0.957 ZAE 6 HE2  polymer 1 1 125 ? ? ? 
PRD_000899 H54 H54 H 0 1 N N N 16.619 10.343 -4.717  8.039   6.128  1.276  ZAE 6 HZ   polymer 1 1 126 ? ? ? 
PRD_000899 H55 H55 H 0 1 N N N 10.590 12.389 -7.266  7.142   2.035  -3.084 ZAE 6 H11  polymer 1 1 127 ? ? ? 
PRD_000899 H56 H56 H 0 1 N N N 11.941 13.464 -7.762  7.721   0.376  -3.370 ZAE 6 H12  polymer 1 1 128 ? ? ? 
PRD_000899 H57 H57 H 0 1 N N N 10.631 13.072 -8.926  5.990   0.678  -3.088 ZAE 6 H13  polymer 1 1 129 ? ? ? 
PRD_000899 H58 H58 H 0 1 N N N 10.262 16.223 -14.472 9.299   -6.926 -2.559 PLJ 7 HM1  polymer 1 1 130 ? ? ? 
PRD_000899 H59 H59 H 0 1 N N N 8.799  15.535 -13.689 8.373   -6.177 -1.236 PLJ 7 HM2  polymer 1 1 131 ? ? ? 
PRD_000899 H60 H60 H 0 1 N N N 10.185 16.078 -12.684 8.145   -5.617 -2.910 PLJ 7 HM3  polymer 1 1 132 ? ? ? 
PRD_000899 H61 H61 H 0 1 N N N 9.437  9.032  -12.371 12.222  -2.137 1.543  PLJ 7 HG2  polymer 1 1 133 ? ? ? 
PRD_000899 H62 H62 H 0 1 N N N 10.983 9.186  -13.273 12.656  -1.293 0.019  PLJ 7 HG3  polymer 1 1 134 ? ? ? 
PRD_000899 H63 H63 H 0 1 N N N 9.731  10.859 -14.345 12.531  -3.574 -0.751 PLJ 7 HB2  polymer 1 1 135 ? ? ? 
PRD_000899 H64 H64 H 0 1 N N N 8.776  11.231 -12.869 11.186  -3.967 0.369  PLJ 7 HB3  polymer 1 1 136 ? ? ? 
PRD_000899 H65 H65 H 0 1 N N N 10.276 10.136 -10.486 9.884   -1.636 1.289  PLJ 7 HD2  polymer 1 1 137 ? ? ? 
PRD_000899 H66 H66 H 0 1 N N N 11.835 9.507  -11.119 10.631  -0.142 0.645  PLJ 7 HD3  polymer 1 1 138 ? ? ? 
PRD_000899 H67 H67 H 0 1 N N N 11.530 12.041 -13.657 11.115  -2.525 -2.275 PLJ 7 HA   polymer 1 1 139 ? ? ? 
# 
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_000899 C1  C8  SING N N 1   
PRD_000899 C2  C3  DOUB Y N 2   
PRD_000899 C2  C4  SING Y N 3   
PRD_000899 C3  C5  SING Y N 4   
PRD_000899 C4  C6  DOUB Y N 5   
PRD_000899 C5  C7  DOUB Y N 6   
PRD_000899 C6  C7  SING Y N 7   
PRD_000899 N1  C8  SING N N 8   
PRD_000899 C7  C8  SING N N 9   
PRD_000899 C1  H1  SING N N 10  
PRD_000899 C1  H2  SING N N 11  
PRD_000899 C1  H3  SING N N 12  
PRD_000899 C2  H4  SING N N 13  
PRD_000899 C3  H5  SING N N 14  
PRD_000899 C4  H6  SING N N 15  
PRD_000899 C5  H7  SING N N 16  
PRD_000899 C6  H8  SING N N 17  
PRD_000899 N1  H9  SING N N 18  
PRD_000899 C8  H10 SING N N 19  
PRD_000899 C9  S1  SING N N 20  
PRD_000899 O1  C13 DOUB N N 21  
PRD_000899 O2  C14 DOUB N N 22  
PRD_000899 O3  S1  DOUB N N 23  
PRD_000899 O4  S1  DOUB N N 24  
PRD_000899 C10 C15 DOUB Y N 25  
PRD_000899 C10 C16 SING Y N 26  
PRD_000899 C11 C15 SING Y N 27  
PRD_000899 C11 C17 DOUB Y N 28  
PRD_000899 C12 C16 DOUB Y N 29  
PRD_000899 C12 C17 SING Y N 30  
PRD_000899 N2  C15 SING N N 31  
PRD_000899 N2  S1  SING N N 32  
PRD_000899 C13 C16 SING N N 33  
PRD_000899 C14 C17 SING N N 34  
PRD_000899 C9  H11 SING N N 35  
PRD_000899 C9  H12 SING N N 36  
PRD_000899 C9  H13 SING N N 37  
PRD_000899 C10 H14 SING N N 38  
PRD_000899 C11 H15 SING N N 39  
PRD_000899 C12 H16 SING N N 40  
PRD_000899 N2  H17 SING N N 41  
PRD_000899 N3  C18 SING N N 42  
PRD_000899 N3  H18 SING N N 43  
PRD_000899 C18 C19 SING N N 44  
PRD_000899 C18 C26 SING N N 45  
PRD_000899 C18 H19 SING N N 46  
PRD_000899 C19 C20 SING N N 47  
PRD_000899 C19 H20 SING N N 48  
PRD_000899 C19 H21 SING N N 49  
PRD_000899 C20 C21 DOUB Y N 50  
PRD_000899 C20 C22 SING Y N 51  
PRD_000899 C21 C23 SING Y N 52  
PRD_000899 C21 H22 SING N N 53  
PRD_000899 C22 C24 DOUB Y N 54  
PRD_000899 C22 H23 SING N N 55  
PRD_000899 C23 C25 DOUB Y N 56  
PRD_000899 C23 H24 SING N N 57  
PRD_000899 C24 C25 SING Y N 58  
PRD_000899 C24 H25 SING N N 59  
PRD_000899 C25 H26 SING N N 60  
PRD_000899 C26 O5  SING N N 61  
PRD_000899 C26 C27 SING N N 62  
PRD_000899 C26 H27 SING N N 63  
PRD_000899 O5  H28 SING N N 64  
PRD_000899 C27 C28 SING N N 65  
PRD_000899 C27 H29 SING N N 66  
PRD_000899 C27 H30 SING N N 67  
PRD_000899 C28 O6  DOUB N N 68  
PRD_000899 N4  C29 SING N N 69  
PRD_000899 N4  H31 SING N N 70  
PRD_000899 C29 C30 SING N N 71  
PRD_000899 C29 C31 SING N N 72  
PRD_000899 C29 H32 SING N N 73  
PRD_000899 C30 O7  DOUB N N 74  
PRD_000899 C31 C32 SING N N 75  
PRD_000899 C31 H33 SING N N 76  
PRD_000899 C31 H34 SING N N 77  
PRD_000899 C32 C33 SING N N 78  
PRD_000899 C32 C34 SING N N 79  
PRD_000899 C32 H35 SING N N 80  
PRD_000899 C33 H36 SING N N 81  
PRD_000899 C33 H37 SING N N 82  
PRD_000899 C33 H38 SING N N 83  
PRD_000899 C34 H39 SING N N 84  
PRD_000899 C34 H40 SING N N 85  
PRD_000899 C34 H41 SING N N 86  
PRD_000899 N5  C35 SING N N 87  
PRD_000899 N5  H42 SING N N 88  
PRD_000899 C35 C36 SING N N 89  
PRD_000899 C35 C37 SING N N 90  
PRD_000899 C35 H43 SING N N 91  
PRD_000899 C36 O8  DOUB N N 92  
PRD_000899 C37 H44 SING N N 93  
PRD_000899 C37 H45 SING N N 94  
PRD_000899 C37 H46 SING N N 95  
PRD_000899 N6  C38 SING N N 96  
PRD_000899 N6  C47 SING N N 97  
PRD_000899 C38 C39 SING N N 98  
PRD_000899 C38 C40 SING N N 99  
PRD_000899 C38 H47 SING N N 100 
PRD_000899 C39 O9  DOUB N N 101 
PRD_000899 C40 C41 SING N N 102 
PRD_000899 C40 H48 SING N N 103 
PRD_000899 C40 H49 SING N N 104 
PRD_000899 C41 C42 DOUB Y N 105 
PRD_000899 C41 C43 SING Y N 106 
PRD_000899 C42 C44 SING Y N 107 
PRD_000899 C42 H50 SING N N 108 
PRD_000899 C43 C45 DOUB Y N 109 
PRD_000899 C43 H51 SING N N 110 
PRD_000899 C44 C46 DOUB Y N 111 
PRD_000899 C44 H52 SING N N 112 
PRD_000899 C45 C46 SING Y N 113 
PRD_000899 C45 H53 SING N N 114 
PRD_000899 C46 H54 SING N N 115 
PRD_000899 C47 H55 SING N N 116 
PRD_000899 C47 H56 SING N N 117 
PRD_000899 C47 H57 SING N N 118 
PRD_000899 C48 O11 SING N N 119 
PRD_000899 O10 C52 DOUB N N 120 
PRD_000899 C49 C50 SING N N 121 
PRD_000899 C49 C51 SING N N 122 
PRD_000899 C50 C53 SING N N 123 
PRD_000899 C51 N7  SING N N 124 
PRD_000899 O11 C52 SING N N 125 
PRD_000899 C52 C53 SING N N 126 
PRD_000899 C53 N7  SING N N 127 
PRD_000899 C48 H58 SING N N 128 
PRD_000899 C48 H59 SING N N 129 
PRD_000899 C48 H60 SING N N 130 
PRD_000899 C49 H61 SING N N 131 
PRD_000899 C49 H62 SING N N 132 
PRD_000899 C50 H63 SING N N 133 
PRD_000899 C50 H64 SING N N 134 
PRD_000899 C51 H65 SING N N 135 
PRD_000899 C51 H66 SING N N 136 
PRD_000899 C53 H67 SING N N 137 
PRD_000899 N1  C13 SING N N 138 
PRD_000899 C14 N3  SING N N 139 
PRD_000899 C28 N4  SING N N 140 
PRD_000899 C30 N5  SING N N 141 
PRD_000899 C36 N6  SING N N 142 
PRD_000899 C39 N7  SING N N 143 
# 
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_000899 SMILES           ACDLabs              12.01 "O=C(N1C(C(=O)OC)CCC1)C(N(C(=O)C(NC(=O)C(NC(=O)CC(O)C(NC(=O)c3cc(C(=O)NC(c2ccccc2)C)cc(NS(=O)(=O)C)c3)Cc4ccccc4)CC(C)C)C)C)Cc5ccccc5"                                                                                                                                                                                                                                                   
PRD_000899 InChI            InChI                1.03  "InChI=1S/C53H67N7O11S/c1-33(2)26-43(50(65)55-35(4)51(66)59(5)45(28-37-20-13-9-14-21-37)52(67)60-25-17-24-44(60)53(68)71-6)56-47(62)32-46(61)42(27-36-18-11-8-12-19-36)57-49(64)40-29-39(30-41(31-40)58-72(7,69)70)48(63)54-34(3)38-22-15-10-16-23-38/h8-16,18-23,29-31,33-35,42-46,58,61H,17,24-28,32H2,1-7H3,(H,54,63)(H,55,65)(H,56,62)(H,57,64)/t34-,35-,42+,43-,44+,45+,46?/m0/s1" 
PRD_000899 InChIKey         InChI                1.03  JUAAGLFBLRABBL-NABFXUQBSA-N                                                                                                                                                                                                                                                                                                                                                             
PRD_000899 SMILES_CANONICAL CACTVS               3.370 "COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc3ccccc3)NC(=O)c4cc(N[S](C)(=O)=O)cc(c4)C(=O)N[C@H](C)c5ccccc5"                                                                                                                                                                                                                     
PRD_000899 SMILES           CACTVS               3.370 "COC(=O)[CH]1CCCN1C(=O)[CH](Cc2ccccc2)N(C)C(=O)[CH](C)NC(=O)[CH](CC(C)C)NC(=O)C[CH](O)[CH](Cc3ccccc3)NC(=O)c4cc(N[S](C)(=O)=O)cc(c4)C(=O)N[CH](C)c5ccccc5"                                                                                                                                                                                                                              
PRD_000899 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H](c1ccccc1)NC(=O)c2cc(cc(c2)NS(=O)(=O)C)C(=O)N[C@@H](Cc3ccccc3)[C@H](CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc4ccccc4)C(=O)N5CCC[C@H]5C(=O)OC)O"                                                                                                                                                                                                                      
PRD_000899 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)CC(C(=O)NC(C)C(=O)N(C)C(Cc1ccccc1)C(=O)N2CCCC2C(=O)OC)NC(=O)CC(C(Cc3ccccc3)NC(=O)c4cc(cc(c4)NS(=O)(=O)C)C(=O)NC(C)c5ccccc5)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_000899 "SYSTEMATIC NAME" ACDLabs              12.01 "methyl (2R)-1-[(2R,5S,8S,12R,13R)-2,13-dibenzyl-12-hydroxy-3,5-dimethyl-8-(2-methylpropyl)-15-(3-[(methylsulfonyl)amino]-5-{[(1S)-1-phenylethyl]carbamoyl}phenyl)-4,7,10,15-tetraoxo-3,6,9,14-tetraazapentadecan-1-oyl]pyrrolidine-2-carboxylate (non-preferred name)"  
PRD_000899 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "methyl (2S)-1-[(2R)-2-[methyl-[(2S)-2-[[(2S)-4-methyl-2-[[(3S,4S)-4-[[3-(methylsulfonylamino)-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl]carbonylamino]-3-oxidanyl-5-phenyl-pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]pyrrolidine-2-carboxylate" 
# 
