data_PRDCC_000893
# 
_chem_comp.id                                    PRD_000893 
_chem_comp.name                                  "METHYL (2S)-1-[(2R,5S,8S,12S,13S)-2,13-DIBENZYL-12-HYDROXY-3,5-DIMETHYL-15-(3-[METHYL(METHYLSULFONYL)AMINO]-5-{[(1R)-1-PHENYLETHYL]CARBAMOYL}PHENYL)-8-(2-METHYLPROPYL)-4,7,10,15-TETRAOXO-3,6,9,14-TETRAAZAPENTADECAN-1-OYL]PYRROLIDINE-2-CARBOXYLATE" 
_chem_comp.formula                               "C54 H69 N7 O11 S" 
_chem_comp.formula_weight                        1024.231 
_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_000893 C1  C1  C 0 1 N N N 12.657 16.742 33.966 -5.290  4.024  -4.373 QSC 1 CAE  polymer 1 1 1   ? ? ? 
PRD_000893 C2  C2  C 0 1 Y N N 14.188 21.670 33.730 -0.484  2.663  -4.440 QSC 1 CAT  polymer 1 1 2   ? ? ? 
PRD_000893 C3  C3  C 0 1 Y N N 15.252 20.676 33.341 -0.728  3.999  -4.182 QSC 1 CAY  polymer 1 1 3   ? ? ? 
PRD_000893 C4  C4  C 0 1 Y N N 12.761 21.274 33.772 -1.495  1.734  -4.286 QSC 1 CAZ  polymer 1 1 4   ? ? ? 
PRD_000893 C5  C5  C 0 1 Y N N 14.868 19.277 32.994 -1.983  4.405  -3.768 QSC 1 CBE  polymer 1 1 5   ? ? ? 
PRD_000893 C6  C6  C 0 1 Y N N 12.374 19.867 33.425 -2.750  2.140  -3.872 QSC 1 CBF  polymer 1 1 6   ? ? ? 
PRD_000893 N1  N1  N 0 1 N N N 11.949 17.477 31.778 -4.904  2.940  -2.215 QSC 1 NBR  polymer 1 1 7   ? ? ? 
PRD_000893 C7  C7  C 0 1 Y N N 13.436 18.880 33.053 -2.994  3.476  -3.613 QSC 1 CCI  polymer 1 1 8   ? ? ? 
PRD_000893 C8  C8  C 0 1 N N R 13.045 17.455 32.703 -4.362  3.918  -3.161 QSC 1 CCL  polymer 1 1 9   ? ? ? 
PRD_000893 C9  C9  C 0 1 N N N 9.551  17.510 24.754 -10.052 2.817  1.970  ZSC 2 CAG  polymer 1 1 10  ? ? ? 
PRD_000893 C10 C10 C 0 1 N N N 13.028 18.442 25.266 -9.334  0.363  4.394  ZSC 2 CAH  polymer 1 1 11  ? ? ? 
PRD_000893 O1  O1  O 0 1 N N N 13.271 16.473 30.153 -6.214  4.470  -1.280 ZSC 2 OAJ  polymer 1 1 12  ? ? ? 
PRD_000893 O2  O2  O 0 1 N N N 6.334  15.919 28.733 -6.440  -2.130 1.267  ZSC 2 OAK  polymer 1 1 13  ? ? ? 
PRD_000893 O3  O3  O 0 1 N N N 10.913 19.873 24.334 -9.224  3.015  4.667  ZSC 2 OAP  polymer 1 1 14  ? ? ? 
PRD_000893 O4  O4  O 0 1 N N N 11.477 20.073 26.646 -7.120  1.829  4.134  ZSC 2 OAQ  polymer 1 1 15  ? ? ? 
PRD_000893 C11 C11 C 0 1 Y N N 9.638  16.689 30.009 -5.935  1.009  -0.389 ZSC 2 CBH  polymer 1 1 16  ? ? ? 
PRD_000893 C12 C12 C 0 1 Y N N 11.274 17.498 28.126 -7.334  2.721  0.582  ZSC 2 CBI  polymer 1 1 17  ? ? ? 
PRD_000893 C13 C13 C 0 1 Y N N 8.711  17.251 27.618 -7.410  0.479  1.447  ZSC 2 CBJ  polymer 1 1 18  ? ? ? 
PRD_000893 C14 C14 C 0 1 N N N 12.182 16.945 30.474 -5.829  3.318  -1.311 ZSC 2 CBX  polymer 1 1 19  ? ? ? 
PRD_000893 C15 C15 C 0 1 N N N 7.127  16.445 29.506 -5.988  -1.322 0.480  ZSC 2 CBY  polymer 1 1 20  ? ? ? 
PRD_000893 C16 C16 C 0 1 Y N N 11.036 17.027 29.522 -6.376  2.330  -0.355 ZSC 2 CCF  polymer 1 1 21  ? ? ? 
PRD_000893 C17 C17 C 0 1 Y N N 8.524  16.801 29.030 -6.453  0.082  0.513  ZSC 2 CCG  polymer 1 1 22  ? ? ? 
PRD_000893 C18 C18 C 0 1 Y N N 10.108 17.596 27.178 -7.847  1.796  1.479  ZSC 2 CCI  polymer 1 1 23  ? ? ? 
PRD_000893 N2  N2  N 0 1 N N N 10.322 18.038 25.800 -8.805  2.190  2.416  ZSC 2 NCS  polymer 1 1 24  ? ? ? 
PRD_000893 S1  S1  S 0 1 N N N 11.420 19.156 25.506 -8.532  1.949  4.031  ZSC 2 SCU  polymer 1 1 25  ? ? ? 
PRD_000893 N3  N3  N 0 1 N N N 6.864  16.766 30.886 -5.064  -1.704 -0.423 PSA 3 N    polymer 1 1 26  ? ? ? 
PRD_000893 C19 C19 C 0 1 N N S 5.554  16.429 31.411 -4.603  -3.095 -0.456 PSA 3 CA   polymer 1 1 27  ? ? ? 
PRD_000893 C20 C20 C 0 1 N N N 5.667  15.622 32.695 -5.564  -3.931 -1.304 PSA 3 CB   polymer 1 1 28  ? ? ? 
PRD_000893 C21 C21 C 0 1 Y N N 7.067  14.991 32.823 -6.915  -3.973 -0.637 PSA 3 CG   polymer 1 1 29  ? ? ? 
PRD_000893 C22 C22 C 0 1 Y N N 7.546  13.973 31.833 -7.862  -3.009 -0.930 PSA 3 CD1  polymer 1 1 30  ? ? ? 
PRD_000893 C23 C23 C 0 1 Y N N 7.985  15.389 33.952 -7.210  -4.980 0.263  PSA 3 CD2  polymer 1 1 31  ? ? ? 
PRD_000893 C24 C24 C 0 1 Y N N 8.920  13.373 31.978 -9.101  -3.048 -0.319 PSA 3 CE1  polymer 1 1 32  ? ? ? 
PRD_000893 C25 C25 C 0 1 Y N N 9.361  14.778 34.085 -8.449  -5.019 0.875  PSA 3 CE2  polymer 1 1 33  ? ? ? 
PRD_000893 C26 C26 C 0 1 Y N N 9.827  13.768 33.099 -9.394  -4.052 0.586  PSA 3 CZ   polymer 1 1 34  ? ? ? 
PRD_000893 C27 C27 C 0 1 N N S 4.776  17.743 31.559 -3.202  -3.154 -1.066 PSA 3 CH   polymer 1 1 35  ? ? ? 
PRD_000893 O5  O5  O 0 1 N N N 5.497  18.799 32.062 -3.239  -2.633 -2.397 PSA 3 OH   polymer 1 1 36  ? ? ? 
PRD_000893 C28 C28 C 0 1 N N N 3.907  18.105 30.377 -2.241  -2.318 -0.218 PSA 3 CM   polymer 1 1 37  ? ? ? 
PRD_000893 C29 C29 C 0 1 N N N 2.866  17.010 30.115 -0.838  -2.475 -0.747 PSA 3 C    polymer 1 1 38  ? ? ? 
PRD_000893 O6  O6  O 0 1 N N N 3.098  16.072 29.347 -0.628  -3.185 -1.708 PSA 3 O    polymer 1 1 39  ? ? ? 
PRD_000893 N4  N4  N 0 1 N N N 1.556  17.099 30.771 0.183   -1.826 -0.153 LEU 4 N    polymer 1 1 40  ? ? ? 
PRD_000893 C30 C30 C 0 1 N N S 0.611  16.009 30.423 1.546   -1.978 -0.667 LEU 4 CA   polymer 1 1 41  ? ? ? 
PRD_000893 C31 C31 C 0 1 N N N 0.386  16.076 28.913 2.533   -1.706 0.438  LEU 4 C    polymer 1 1 42  ? ? ? 
PRD_000893 O7  O7  O 0 1 N N N 0.516  17.129 28.311 2.137   -1.413 1.547  LEU 4 O    polymer 1 1 43  ? ? ? 
PRD_000893 C32 C32 C 0 1 N N N -0.696 16.117 31.204 1.774   -0.986 -1.810 LEU 4 CB   polymer 1 1 44  ? ? ? 
PRD_000893 C33 C33 C 0 1 N N N -1.765 15.203 30.601 0.857   -1.340 -2.982 LEU 4 CG   polymer 1 1 45  ? ? ? 
PRD_000893 C34 C34 C 0 1 N N N -1.645 13.862 31.248 0.993   -0.277 -4.075 LEU 4 CD1  polymer 1 1 46  ? ? ? 
PRD_000893 C35 C35 C 0 1 N N N -3.095 15.781 30.943 1.254   -2.705 -3.547 LEU 4 CD2  polymer 1 1 47  ? ? ? 
PRD_000893 N5  N5  N 0 1 N N N 0.036  14.888 28.206 3.856   -1.787 0.196  ALA 5 N    polymer 1 1 48  ? ? ? 
PRD_000893 C36 C36 C 0 1 N N S -0.198 14.969 26.775 4.816   -1.523 1.270  ALA 5 CA   polymer 1 1 49  ? ? ? 
PRD_000893 C37 C37 C 0 1 N N N -1.591 14.544 26.439 6.126   -1.074 0.675  ALA 5 C    polymer 1 1 50  ? ? ? 
PRD_000893 O8  O8  O 0 1 N N N -2.142 13.686 27.099 6.246   -0.985 -0.528 ALA 5 O    polymer 1 1 51  ? ? ? 
PRD_000893 C38 C38 C 0 1 N N N 0.743  14.035 26.102 5.036   -2.800 2.084  ALA 5 CB   polymer 1 1 52  ? ? ? 
PRD_000893 N6  N6  N 0 1 N N N -2.322 15.120 25.327 7.164   -0.773 1.480  ZAE 6 N    polymer 1 1 53  ? ? ? 
PRD_000893 C39 C39 C 0 1 N N R -3.680 14.583 25.081 8.438   -0.338 0.902  ZAE 6 CA   polymer 1 1 54  ? ? ? 
PRD_000893 C40 C40 C 0 1 N N N -4.725 15.679 25.050 8.772   1.043  1.405  ZAE 6 C    polymer 1 1 55  ? ? ? 
PRD_000893 O9  O9  O 0 1 N N N -5.282 15.987 24.016 8.225   1.475  2.397  ZAE 6 O    polymer 1 1 56  ? ? ? 
PRD_000893 C41 C41 C 0 1 N N N -3.729 13.689 23.814 9.544   -1.312 1.312  ZAE 6 CB   polymer 1 1 57  ? ? ? 
PRD_000893 C42 C42 C 0 1 Y N N -2.904 12.424 23.975 9.266   -2.667 0.715  ZAE 6 CG   polymer 1 1 58  ? ? ? 
PRD_000893 C43 C43 C 0 1 Y N N -3.484 11.262 24.703 9.766   -2.988 -0.533 ZAE 6 CD1  polymer 1 1 59  ? ? ? 
PRD_000893 C44 C44 C 0 1 Y N N -1.510 12.336 23.397 8.517   -3.592 1.419  ZAE 6 CD2  polymer 1 1 60  ? ? ? 
PRD_000893 C45 C45 C 0 1 Y N N -2.666 10.007 24.865 9.511   -4.232 -1.081 ZAE 6 CE1  polymer 1 1 61  ? ? ? 
PRD_000893 C46 C46 C 0 1 Y N N -0.693 11.096 23.548 8.263   -4.836 0.871  ZAE 6 CE2  polymer 1 1 62  ? ? ? 
PRD_000893 C47 C47 C 0 1 Y N N -1.269 9.927  24.279 8.758   -5.155 -0.379 ZAE 6 CZ   polymer 1 1 63  ? ? ? 
PRD_000893 C48 C48 C 0 1 N N N -1.744 16.145 24.465 7.019   -0.882 2.934  ZAE 6 C10  polymer 1 1 64  ? ? ? 
PRD_000893 C49 C49 C 0 1 N N N -6.194 20.199 23.684 8.097   6.254  1.630  PLJ 7 CM   polymer 1 1 65  ? ? ? 
PRD_000893 O10 O10 O 0 1 N N N -4.465 18.711 25.188 7.904   3.731  0.962  PLJ 7 O    polymer 1 1 66  ? ? ? 
PRD_000893 C50 C50 C 0 1 N N N -5.643 16.758 28.507 11.660  2.251  -0.516 PLJ 7 CG   polymer 1 1 67  ? ? ? 
PRD_000893 C51 C51 C 0 1 N N N -6.400 17.747 27.696 11.206  3.581  0.142  PLJ 7 CB   polymer 1 1 68  ? ? ? 
PRD_000893 C52 C52 C 0 1 N N N -4.590 16.174 27.598 10.342  1.438  -0.515 PLJ 7 CD   polymer 1 1 69  ? ? ? 
PRD_000893 O11 O11 O 0 1 N Y N -6.595 19.248 24.621 9.246   5.367  1.598  PLJ 7 OXT  polymer 1 1 70  ? ? ? 
PRD_000893 C53 C53 C 0 1 N N N -5.666 18.613 25.446 9.023   4.093  1.239  PLJ 7 C    polymer 1 1 71  ? ? ? 
PRD_000893 C54 C54 C 0 1 N N S -6.106 17.416 26.253 10.167  3.115  1.183  PLJ 7 CA   polymer 1 1 72  ? ? ? 
PRD_000893 N7  N7  N 0 1 N N N -5.099 16.375 26.254 9.678   1.797  0.752  PLJ 7 N    polymer 1 1 73  ? ? ? 
PRD_000893 H1  H1  H 0 1 N N N 13.510 16.736 34.661 -4.886  4.752  -5.077 QSC 1 HAE  polymer 1 1 74  ? ? ? 
PRD_000893 H2  H2  H 0 0 N N N 11.807 17.261 34.433 -5.365  3.051  -4.859 QSC 1 HAEA polymer 1 1 75  ? ? ? 
PRD_000893 H3  H3  H 0 0 N N N 12.370 15.707 33.729 -6.279  4.344  -4.046 QSC 1 HAEB polymer 1 1 76  ? ? ? 
PRD_000893 H4  H4  H 0 1 N N N 14.469 22.682 33.981 0.495   2.347  -4.767 QSC 1 HAT  polymer 1 1 77  ? ? ? 
PRD_000893 H5  H5  H 0 1 N N N 16.289 20.976 33.314 0.063   4.726  -4.301 QSC 1 HAY  polymer 1 1 78  ? ? ? 
PRD_000893 H6  H6  H 0 1 N N N 12.005 21.993 34.050 -1.305  0.690  -4.488 QSC 1 HAZ  polymer 1 1 79  ? ? ? 
PRD_000893 H7  H7  H 0 1 N N N 15.622 18.560 32.703 -2.173  5.449  -3.566 QSC 1 HBE  polymer 1 1 80  ? ? ? 
PRD_000893 H8  H8  H 0 1 N N N 11.336 19.568 33.443 -3.540  1.413  -3.751 QSC 1 HBF  polymer 1 1 81  ? ? ? 
PRD_000893 H9  H9  H 0 0 N N N 11.058 17.850 32.036 -4.596  2.020  -2.239 QSC 1 HNBR polymer 1 1 82  ? ? ? 
PRD_000893 H10 H10 H 0 1 N N N 13.910 16.947 32.252 -4.287  4.891  -2.675 QSC 1 HCL  polymer 1 1 83  ? ? ? 
PRD_000893 H11 H11 H 0 1 N N N 9.862  17.966 23.802 -10.804 2.047  1.796  ZSC 2 HAG  polymer 1 1 84  ? ? ? 
PRD_000893 H12 H12 H 0 0 N N N 9.698  16.421 24.704 -10.407 3.506  2.737  ZSC 2 HAGA polymer 1 1 85  ? ? ? 
PRD_000893 H13 H13 H 0 0 N N N 8.488  17.729 24.935 -9.872  3.365  1.045  ZSC 2 HAGB polymer 1 1 86  ? ? ? 
PRD_000893 H14 H14 H 0 1 N N N 13.340 17.923 26.184 -10.398 0.434  4.168  ZSC 2 HAH  polymer 1 1 87  ? ? ? 
PRD_000893 H15 H15 H 0 0 N N N 12.990 17.724 24.434 -8.884  -0.420 3.784  ZSC 2 HAHA polymer 1 1 88  ? ? ? 
PRD_000893 H16 H16 H 0 0 N N N 13.751 19.237 25.031 -9.202  0.122  5.449  ZSC 2 HAHB polymer 1 1 89  ? ? ? 
PRD_000893 H17 H17 H 0 1 N N N 9.459  16.379 31.028 -5.197  0.703  -1.116 ZSC 2 HBH  polymer 1 1 90  ? ? ? 
PRD_000893 H18 H18 H 0 1 N N N 12.269 17.765 27.800 -7.676  3.745  0.609  ZSC 2 HBI  polymer 1 1 91  ? ? ? 
PRD_000893 H19 H19 H 0 1 N N N 7.875  17.326 26.938 -7.812  -0.240 2.146  ZSC 2 HBJ  polymer 1 1 92  ? ? ? 
PRD_000893 H20 H20 H 0 1 N N N 7.557  17.204 31.459 -4.703  -1.059 -1.051 PSA 3 H    polymer 1 1 93  ? ? ? 
PRD_000893 H21 H21 H 0 1 N N N 5.026  15.810 30.670 -4.575  -3.492 0.559  PSA 3 HA   polymer 1 1 94  ? ? ? 
PRD_000893 H22 H22 H 0 1 N N N 5.490  16.285 33.555 -5.661  -3.481 -2.292 PSA 3 HB2  polymer 1 1 95  ? ? ? 
PRD_000893 H23 H23 H 0 1 N N N 4.911  14.823 32.687 -5.175  -4.944 -1.402 PSA 3 HB3  polymer 1 1 96  ? ? ? 
PRD_000893 H24 H24 H 0 1 N N N 6.907  13.670 31.017 -7.633  -2.225 -1.637 PSA 3 HD1  polymer 1 1 97  ? ? ? 
PRD_000893 H25 H25 H 0 1 N N N 7.655  16.120 34.675 -6.472  -5.736 0.489  PSA 3 HD2  polymer 1 1 98  ? ? ? 
PRD_000893 H26 H26 H 0 1 N N N 9.257  12.642 31.257 -9.840  -2.295 -0.547 PSA 3 HE1  polymer 1 1 99  ? ? ? 
PRD_000893 H27 H27 H 0 1 N N N 10.007 15.076 34.898 -8.679  -5.806 1.578  PSA 3 HE2  polymer 1 1 100 ? ? ? 
PRD_000893 H28 H28 H 0 1 N N N 10.808 13.325 33.191 -10.361 -4.082 1.064  PSA 3 HZ   polymer 1 1 101 ? ? ? 
PRD_000893 H29 H29 H 0 1 N N N 4.044  17.509 32.346 -2.859  -4.188 -1.091 PSA 3 HC   polymer 1 1 102 ? ? ? 
PRD_000893 H30 H30 H 0 1 N N N 4.939  19.566 32.119 -3.536  -1.714 -2.451 PSA 3 HH   polymer 1 1 103 ? ? ? 
PRD_000893 H31 H31 H 0 1 N N N 3.389  19.053 30.586 -2.532  -1.269 -0.266 PSA 3 HM1  polymer 1 1 104 ? ? ? 
PRD_000893 H32 H32 H 0 1 N N N 4.540  18.222 29.485 -2.279  -2.659 0.816  PSA 3 HM2  polymer 1 1 105 ? ? ? 
PRD_000893 H33 H33 H 0 1 N N N 1.319  17.837 31.403 0.014   -1.258 0.615  LEU 4 H    polymer 1 1 106 ? ? ? 
PRD_000893 H34 H34 H 0 1 N N N 1.078  15.042 30.661 1.684   -2.994 -1.036 LEU 4 HA   polymer 1 1 107 ? ? ? 
PRD_000893 H35 H35 H 0 1 N N N -0.517 15.823 32.249 1.549   0.023  -1.465 LEU 4 HB2  polymer 1 1 108 ? ? ? 
PRD_000893 H36 H36 H 0 1 N N N -1.051 17.158 31.171 2.813   -1.037 -2.133 LEU 4 HB3  polymer 1 1 109 ? ? ? 
PRD_000893 H37 H37 H 0 1 N N N -1.636 15.127 29.511 -0.176  -1.376 -2.638 LEU 4 HG   polymer 1 1 110 ? ? ? 
PRD_000893 H38 H38 H 0 0 N N N -2.404 13.184 30.831 2.027   -0.241 -4.420 LEU 4 HD11 polymer 1 1 111 ? ? ? 
PRD_000893 H39 H39 H 0 0 N N N -0.643 13.451 31.057 0.340   -0.529 -4.910 LEU 4 HD12 polymer 1 1 112 ? ? ? 
PRD_000893 H40 H40 H 0 0 N N N -1.799 13.963 32.332 0.710   0.696  -3.673 LEU 4 HD13 polymer 1 1 113 ? ? ? 
PRD_000893 H41 H41 H 0 0 N N N -3.890 15.147 30.524 1.157   -3.462 -2.768 LEU 4 HD21 polymer 1 1 114 ? ? ? 
PRD_000893 H42 H42 H 0 0 N N N -3.203 15.829 32.037 0.601   -2.957 -4.382 LEU 4 HD22 polymer 1 1 115 ? ? ? 
PRD_000893 H43 H43 H 0 0 N N N -3.174 16.794 30.522 2.288   -2.669 -3.891 LEU 4 HD23 polymer 1 1 116 ? ? ? 
PRD_000893 H44 H44 H 0 1 N N N -0.047 14.015 28.687 4.173   -2.021 -0.691 ALA 5 H    polymer 1 1 117 ? ? ? 
PRD_000893 H45 H45 H 0 1 N N N -0.026 15.995 26.417 4.426   -0.740 1.921  ALA 5 HA   polymer 1 1 118 ? ? ? 
PRD_000893 H46 H46 H 0 1 N N N 0.587  14.077 25.014 5.426   -3.582 1.433  ALA 5 HB1  polymer 1 1 119 ? ? ? 
PRD_000893 H47 H47 H 0 1 N N N 1.778  14.326 26.335 5.750   -2.603 2.884  ALA 5 HB2  polymer 1 1 120 ? ? ? 
PRD_000893 H48 H48 H 0 1 N N N 0.561  13.011 26.459 4.088   -3.124 2.514  ALA 5 HB3  polymer 1 1 121 ? ? ? 
PRD_000893 H49 H49 H 0 1 N Y N -3.930 13.930 25.931 8.355   -0.319 -0.185 ZAE 6 HA   polymer 1 1 122 ? ? ? 
PRD_000893 H50 H50 H 0 1 N N N -4.774 13.408 23.618 10.504  -0.945 0.950  ZAE 6 HB2  polymer 1 1 123 ? ? ? 
PRD_000893 H51 H51 H 0 1 N N N -3.337 14.262 22.960 9.572   -1.392 2.399  ZAE 6 HB3  polymer 1 1 124 ? ? ? 
PRD_000893 H52 H52 H 0 1 N N N -4.482 11.318 25.111 10.354  -2.267 -1.081 ZAE 6 HD1  polymer 1 1 125 ? ? ? 
PRD_000893 H53 H53 H 0 1 N N N -1.099 13.183 22.867 8.131   -3.343 2.396  ZAE 6 HD2  polymer 1 1 126 ? ? ? 
PRD_000893 H54 H54 H 0 1 N N N -3.075 9.162  25.400 9.901   -4.482 -2.056 ZAE 6 HE1  polymer 1 1 127 ? ? ? 
PRD_000893 H55 H55 H 0 1 N N N 0.303  11.044 23.134 7.678   -5.558 1.421  ZAE 6 HE2  polymer 1 1 128 ? ? ? 
PRD_000893 H56 H56 H 0 1 N N N -0.689 9.023  24.390 8.559   -6.126 -0.807 ZAE 6 HZ   polymer 1 1 129 ? ? ? 
PRD_000893 H57 H57 H 0 1 N N N -0.735 16.400 24.823 7.298   -1.885 3.253  ZAE 6 H11  polymer 1 1 130 ? ? ? 
PRD_000893 H58 H58 H 0 1 N N N -1.682 15.765 23.434 7.668   -0.152 3.419  ZAE 6 H12  polymer 1 1 131 ? ? ? 
PRD_000893 H59 H59 H 0 1 N N N -2.379 17.043 24.487 5.983   -0.687 3.211  ZAE 6 H13  polymer 1 1 132 ? ? ? 
PRD_000893 H60 H60 H 0 1 N N N -7.074 20.574 23.142 8.416   7.251  1.934  PLJ 7 HM1  polymer 1 1 133 ? ? ? 
PRD_000893 H61 H61 H 0 1 N N N -5.698 21.035 24.199 7.648   6.304  0.638  PLJ 7 HM2  polymer 1 1 134 ? ? ? 
PRD_000893 H62 H62 H 0 1 N N N -5.493 19.739 22.972 7.364   5.874  2.342  PLJ 7 HM3  polymer 1 1 135 ? ? ? 
PRD_000893 H63 H63 H 0 1 N N N -5.170 17.255 29.367 12.015  2.420  -1.533 PLJ 7 HG2  polymer 1 1 136 ? ? ? 
PRD_000893 H64 H64 H 0 1 N N N -6.317 15.966 28.866 12.424  1.758  0.086  PLJ 7 HG3  polymer 1 1 137 ? ? ? 
PRD_000893 H65 H65 H 0 1 N N N -7.478 17.660 27.896 12.046  4.076  0.631  PLJ 7 HB2  polymer 1 1 138 ? ? ? 
PRD_000893 H66 H66 H 0 1 N N N -6.065 18.769 27.929 10.745  4.239  -0.595 PLJ 7 HB3  polymer 1 1 139 ? ? ? 
PRD_000893 H67 H67 H 0 1 N N N -3.632 16.697 27.731 9.720   1.723  -1.363 PLJ 7 HD2  polymer 1 1 140 ? ? ? 
PRD_000893 H68 H68 H 0 1 N N N -4.454 15.102 27.803 10.555  0.370  -0.542 PLJ 7 HD3  polymer 1 1 141 ? ? ? 
PRD_000893 H69 H69 H 0 1 N N N -7.027 17.019 25.800 10.635  3.035  2.165  PLJ 7 HA   polymer 1 1 142 ? ? ? 
# 
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_000893 C1  C8  SING N N 1   
PRD_000893 C2  C3  DOUB Y N 2   
PRD_000893 C2  C4  SING Y N 3   
PRD_000893 C3  C5  SING Y N 4   
PRD_000893 C4  C6  DOUB Y N 5   
PRD_000893 C5  C7  DOUB Y N 6   
PRD_000893 C6  C7  SING Y N 7   
PRD_000893 N1  C8  SING N N 8   
PRD_000893 C7  C8  SING N N 9   
PRD_000893 C1  H1  SING N N 10  
PRD_000893 C1  H2  SING N N 11  
PRD_000893 C1  H3  SING N N 12  
PRD_000893 C2  H4  SING N N 13  
PRD_000893 C3  H5  SING N N 14  
PRD_000893 C4  H6  SING N N 15  
PRD_000893 C5  H7  SING N N 16  
PRD_000893 C6  H8  SING N N 17  
PRD_000893 N1  H9  SING N N 18  
PRD_000893 C8  H10 SING N N 19  
PRD_000893 C9  N2  SING N N 20  
PRD_000893 C10 S1  SING N N 21  
PRD_000893 O1  C14 DOUB N N 22  
PRD_000893 O2  C15 DOUB N N 23  
PRD_000893 O3  S1  DOUB N N 24  
PRD_000893 O4  S1  DOUB N N 25  
PRD_000893 C11 C16 DOUB Y N 26  
PRD_000893 C11 C17 SING Y N 27  
PRD_000893 C12 C16 SING Y N 28  
PRD_000893 C12 C18 DOUB Y N 29  
PRD_000893 C13 C17 DOUB Y N 30  
PRD_000893 C13 C18 SING Y N 31  
PRD_000893 C14 C16 SING N N 32  
PRD_000893 C15 C17 SING N N 33  
PRD_000893 C18 N2  SING N N 34  
PRD_000893 N2  S1  SING N N 35  
PRD_000893 C9  H11 SING N N 36  
PRD_000893 C9  H12 SING N N 37  
PRD_000893 C9  H13 SING N N 38  
PRD_000893 C10 H14 SING N N 39  
PRD_000893 C10 H15 SING N N 40  
PRD_000893 C10 H16 SING N N 41  
PRD_000893 C11 H17 SING N N 42  
PRD_000893 C12 H18 SING N N 43  
PRD_000893 C13 H19 SING N N 44  
PRD_000893 N3  C19 SING N N 45  
PRD_000893 N3  H20 SING N N 46  
PRD_000893 C19 C20 SING N N 47  
PRD_000893 C19 C27 SING N N 48  
PRD_000893 C19 H21 SING N N 49  
PRD_000893 C20 C21 SING N N 50  
PRD_000893 C20 H22 SING N N 51  
PRD_000893 C20 H23 SING N N 52  
PRD_000893 C21 C22 DOUB Y N 53  
PRD_000893 C21 C23 SING Y N 54  
PRD_000893 C22 C24 SING Y N 55  
PRD_000893 C22 H24 SING N N 56  
PRD_000893 C23 C25 DOUB Y N 57  
PRD_000893 C23 H25 SING N N 58  
PRD_000893 C24 C26 DOUB Y N 59  
PRD_000893 C24 H26 SING N N 60  
PRD_000893 C25 C26 SING Y N 61  
PRD_000893 C25 H27 SING N N 62  
PRD_000893 C26 H28 SING N N 63  
PRD_000893 C27 O5  SING N N 64  
PRD_000893 C27 C28 SING N N 65  
PRD_000893 C27 H29 SING N N 66  
PRD_000893 O5  H30 SING N N 67  
PRD_000893 C28 C29 SING N N 68  
PRD_000893 C28 H31 SING N N 69  
PRD_000893 C28 H32 SING N N 70  
PRD_000893 C29 O6  DOUB N N 71  
PRD_000893 N4  C30 SING N N 72  
PRD_000893 N4  H33 SING N N 73  
PRD_000893 C30 C31 SING N N 74  
PRD_000893 C30 C32 SING N N 75  
PRD_000893 C30 H34 SING N N 76  
PRD_000893 C31 O7  DOUB N N 77  
PRD_000893 C32 C33 SING N N 78  
PRD_000893 C32 H35 SING N N 79  
PRD_000893 C32 H36 SING N N 80  
PRD_000893 C33 C34 SING N N 81  
PRD_000893 C33 C35 SING N N 82  
PRD_000893 C33 H37 SING N N 83  
PRD_000893 C34 H38 SING N N 84  
PRD_000893 C34 H39 SING N N 85  
PRD_000893 C34 H40 SING N N 86  
PRD_000893 C35 H41 SING N N 87  
PRD_000893 C35 H42 SING N N 88  
PRD_000893 C35 H43 SING N N 89  
PRD_000893 N5  C36 SING N N 90  
PRD_000893 N5  H44 SING N N 91  
PRD_000893 C36 C37 SING N N 92  
PRD_000893 C36 C38 SING N N 93  
PRD_000893 C36 H45 SING N N 94  
PRD_000893 C37 O8  DOUB N N 95  
PRD_000893 C38 H46 SING N N 96  
PRD_000893 C38 H47 SING N N 97  
PRD_000893 C38 H48 SING N N 98  
PRD_000893 N6  C39 SING N N 99  
PRD_000893 N6  C48 SING N N 100 
PRD_000893 C39 C40 SING N N 101 
PRD_000893 C39 C41 SING N N 102 
PRD_000893 C39 H49 SING N N 103 
PRD_000893 C40 O9  DOUB N N 104 
PRD_000893 C41 C42 SING N N 105 
PRD_000893 C41 H50 SING N N 106 
PRD_000893 C41 H51 SING N N 107 
PRD_000893 C42 C43 DOUB Y N 108 
PRD_000893 C42 C44 SING Y N 109 
PRD_000893 C43 C45 SING Y N 110 
PRD_000893 C43 H52 SING N N 111 
PRD_000893 C44 C46 DOUB Y N 112 
PRD_000893 C44 H53 SING N N 113 
PRD_000893 C45 C47 DOUB Y N 114 
PRD_000893 C45 H54 SING N N 115 
PRD_000893 C46 C47 SING Y N 116 
PRD_000893 C46 H55 SING N N 117 
PRD_000893 C47 H56 SING N N 118 
PRD_000893 C48 H57 SING N N 119 
PRD_000893 C48 H58 SING N N 120 
PRD_000893 C48 H59 SING N N 121 
PRD_000893 C49 O11 SING N N 122 
PRD_000893 O10 C53 DOUB N N 123 
PRD_000893 C50 C51 SING N N 124 
PRD_000893 C50 C52 SING N N 125 
PRD_000893 C51 C54 SING N N 126 
PRD_000893 C52 N7  SING N N 127 
PRD_000893 O11 C53 SING N N 128 
PRD_000893 C53 C54 SING N N 129 
PRD_000893 C54 N7  SING N N 130 
PRD_000893 C49 H60 SING N N 131 
PRD_000893 C49 H61 SING N N 132 
PRD_000893 C49 H62 SING N N 133 
PRD_000893 C50 H63 SING N N 134 
PRD_000893 C50 H64 SING N N 135 
PRD_000893 C51 H65 SING N N 136 
PRD_000893 C51 H66 SING N N 137 
PRD_000893 C52 H67 SING N N 138 
PRD_000893 C52 H68 SING N N 139 
PRD_000893 C54 H69 SING N N 140 
PRD_000893 N1  C14 SING N N 141 
PRD_000893 C15 N3  SING N N 142 
PRD_000893 C29 N4  SING N N 143 
PRD_000893 C31 N5  SING N N 144 
PRD_000893 C37 N6  SING N N 145 
PRD_000893 C40 N7  SING N N 146 
# 
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_000893 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(N(C)S(=O)(=O)C)c3)Cc4ccccc4)CC(C)C)C)C)Cc5ccccc5"                                                                                                                                                                                                                                                
PRD_000893 InChI            InChI                1.03  "InChI=1S/C54H69N7O11S/c1-34(2)27-44(51(66)56-36(4)52(67)59(5)46(29-38-21-14-10-15-22-38)53(68)61-26-18-25-45(61)54(69)72-7)57-48(63)33-47(62)43(28-37-19-12-9-13-20-37)58-50(65)41-30-40(31-42(32-41)60(6)73(8,70)71)49(64)55-35(3)39-23-16-11-17-24-39/h9-17,19-24,30-32,34-36,43-47,62H,18,25-29,33H2,1-8H3,(H,55,64)(H,56,66)(H,57,63)(H,58,65)/t35-,36?,43+,44+,45+,46+,47?/m1/s1" 
PRD_000893 InChIKey         InChI                1.03  BYPTUSJUZLWKPS-KQAAPZOOSA-N                                                                                                                                                                                                                                                                                                                                                             
PRD_000893 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(cc(c4)C(=O)N[C@H](C)c5ccccc5)N(C)[S](C)(=O)=O"                                                                                                                                                                                                                  
PRD_000893 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(cc(c4)C(=O)N[CH](C)c5ccccc5)N(C)[S](C)(=O)=O"                                                                                                                                                                                                                           
PRD_000893 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H](c1ccccc1)NC(=O)c2cc(cc(c2)N(C)S(=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_000893 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)N(C)S(=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_000893 "SYSTEMATIC NAME" ACDLabs              12.01 "methyl (2S)-1-[(2S,5R,8S,12R,13S)-2,13-dibenzyl-12-hydroxy-3,5-dimethyl-15-(3-[methyl(methylsulfonyl)amino]-5-{[(1R)-1-phenylethyl]carbamoyl}phenyl)-8-(2-methylpropyl)-4,7,10,15-tetraoxo-3,6,9,14-tetraazapentadecan-1-oyl]pyrrolidine-2-carboxylate (non-preferred name)"    
PRD_000893 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "methyl (2S)-1-[(2R)-2-[methyl-[(2S)-2-[[(2S)-4-methyl-2-[[(3S,4S)-4-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl]carbonylamino]-3-oxidanyl-5-phenyl-pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]pyrrolidine-2-carboxylate" 
# 
