data_PRDCC_000332
# 
_chem_comp.id                                    PRD_000332 
_chem_comp.name                                  "Cbz-Asp-Glu-Val-AAsp-CHCH-CON(CH3)CH2Ph" 
_chem_comp.formula                               "C36 H46 N6 O13" 
_chem_comp.formula_weight                        770.783 
_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_000332 C1  C1  C 0 1 N N N 40.648 27.657 21.938 6.562   -1.230 0.062  PHQ 1 C1   polymer 1 1 1   ? ? ? 
PRD_000332 O1  O1  O 0 1 N N N 39.506 27.193 21.844 5.896   -1.874 -0.724 PHQ 1 O1   polymer 1 1 2   ? ? ? 
PRD_000332 O2  O2  O 0 1 N N N 41.474 28.023 20.902 7.824   -0.882 -0.251 PHQ 1 O2   polymer 1 1 3   ? ? ? 
PRD_000332 C2  C2  C 0 1 N N N 40.963 27.849 19.544 8.324   -1.311 -1.545 PHQ 1 C2   polymer 1 1 4   ? ? ? 
PRD_000332 C3  C3  C 0 1 Y N N 41.933 28.292 18.435 9.743   -0.833 -1.718 PHQ 1 C3   polymer 1 1 5   ? ? ? 
PRD_000332 C4  C4  C 0 1 Y N N 41.473 28.146 17.048 10.795  -1.630 -1.306 PHQ 1 C4   polymer 1 1 6   ? ? ? 
PRD_000332 C5  C5  C 0 1 Y N N 42.330 28.550 15.933 12.097  -1.191 -1.465 PHQ 1 C5   polymer 1 1 7   ? ? ? 
PRD_000332 C6  C6  C 0 1 Y N N 43.660 29.107 16.197 12.346  0.042  -2.036 PHQ 1 C6   polymer 1 1 8   ? ? ? 
PRD_000332 C7  C7  C 0 1 Y N N 44.136 29.259 17.579 11.294  0.838  -2.449 PHQ 1 C7   polymer 1 1 9   ? ? ? 
PRD_000332 C8  C8  C 0 1 Y N N 43.277 28.855 18.698 9.992   0.398  -2.294 PHQ 1 C8   polymer 1 1 10  ? ? ? 
PRD_000332 N1  N1  N 0 1 N N N 41.151 28.535 22.799 6.034   -0.859 1.246  ASP 2 N    polymer 1 1 11  ? ? ? 
PRD_000332 C9  C9  C 0 1 N N S 40.653 28.680 24.162 4.627   -1.138 1.540  ASP 2 CA   polymer 1 1 12  ? ? ? 
PRD_000332 C10 C10 C 0 1 N N N 40.183 30.094 24.475 3.769   -0.026 0.994  ASP 2 C    polymer 1 1 13  ? ? ? 
PRD_000332 O3  O3  O 0 1 N N N 40.819 31.073 24.086 4.283   0.908  0.416  ASP 2 O    polymer 1 1 14  ? ? ? 
PRD_000332 C11 C11 C 0 1 N N N 41.731 28.280 25.165 4.432   -1.236 3.055  ASP 2 CB   polymer 1 1 15  ? ? ? 
PRD_000332 C12 C12 C 0 1 N N N 42.040 26.802 25.125 5.211   -2.410 3.587  ASP 2 CG   polymer 1 1 16  ? ? ? 
PRD_000332 O4  O4  O 0 1 N N N 41.082 26.005 25.108 5.771   -3.160 2.823  ASP 2 OD1  polymer 1 1 17  ? ? ? 
PRD_000332 O5  O5  O 0 1 N N N 43.233 26.437 25.123 5.284   -2.623 4.910  ASP 2 OD2  polymer 1 1 18  ? ? ? 
PRD_000332 N2  N2  N 0 1 N N N 39.062 30.187 25.182 2.431   -0.069 1.148  GLU 3 N    polymer 1 1 19  ? ? ? 
PRD_000332 C13 C13 C 0 1 N N S 38.489 31.466 25.580 1.597   1.013  0.617  GLU 3 CA   polymer 1 1 20  ? ? ? 
PRD_000332 C14 C14 C 0 1 N N N 38.129 31.361 27.061 0.308   1.082  1.395  GLU 3 C    polymer 1 1 21  ? ? ? 
PRD_000332 O6  O6  O 0 1 N N N 37.909 30.262 27.570 0.106   0.305  2.304  GLU 3 O    polymer 1 1 22  ? ? ? 
PRD_000332 C15 C15 C 0 1 N N N 37.230 31.768 24.761 1.289   0.742  -0.857 GLU 3 CB   polymer 1 1 23  ? ? ? 
PRD_000332 C16 C16 C 0 1 N N N 37.404 31.605 23.256 2.586   0.796  -1.667 GLU 3 CG   polymer 1 1 24  ? ? ? 
PRD_000332 C17 C17 C 0 1 N N N 36.169 32.013 22.470 2.282   0.529  -3.119 GLU 3 CD   polymer 1 1 25  ? ? ? 
PRD_000332 O7  O7  O 0 1 N N N 35.053 31.590 22.836 1.146   0.319  -3.470 GLU 3 OE1  polymer 1 1 26  ? ? ? 
PRD_000332 O8  O8  O 0 1 N N N 36.312 32.754 21.477 3.275   0.526  -4.023 GLU 3 OE2  polymer 1 1 27  ? ? ? 
PRD_000332 N3  N3  N 0 1 N N N 38.077 32.495 27.752 -0.619  2.008  1.081  VAL 4 N    polymer 1 1 28  ? ? ? 
PRD_000332 C18 C18 C 0 1 N N S 37.735 32.489 29.171 -1.872  2.075  1.838  VAL 4 CA   polymer 1 1 29  ? ? ? 
PRD_000332 C19 C19 C 0 1 N N N 36.257 32.783 29.388 -2.943  2.701  0.982  VAL 4 C    polymer 1 1 30  ? ? ? 
PRD_000332 O9  O9  O 0 1 N N N 35.542 33.151 28.457 -2.635  3.348  0.003  VAL 4 O    polymer 1 1 31  ? ? ? 
PRD_000332 C20 C20 C 0 1 N N N 38.561 33.526 29.964 -1.664  2.922  3.095  VAL 4 CB   polymer 1 1 32  ? ? ? 
PRD_000332 C21 C21 C 0 1 N N N 40.034 33.189 29.873 -0.664  2.226  4.020  VAL 4 CG1  polymer 1 1 33  ? ? ? 
PRD_000332 C22 C22 C 0 1 N N N 38.295 34.923 29.431 -1.121  4.297  2.699  VAL 4 CG2  polymer 1 1 34  ? ? ? 
PRD_000332 C23 C23 C 0 1 Y N N 34.679 39.465 32.182 -7.618  -4.428 -0.849 MX3 5 C1   polymer 1 1 35  ? ? ? 
PRD_000332 C24 C24 C 0 1 Y N N 34.198 40.107 33.416 -8.870  -4.912 -1.180 MX3 5 C2   polymer 1 1 36  ? ? ? 
PRD_000332 N4  N4  N 0 1 N N N 35.524 32.109 30.241 -4.242  2.542  1.303  MX3 5 N    polymer 1 1 37  ? ? ? 
PRD_000332 C25 C25 C 0 1 Y N N 35.103 40.572 34.435 -9.660  -5.504 -0.212 MX3 5 C3   polymer 1 1 38  ? ? ? 
PRD_000332 C26 C26 C 0 1 Y N N 36.509 40.413 34.259 -9.198  -5.612 1.086  MX3 5 C4   polymer 1 1 39  ? ? ? 
PRD_000332 C27 C27 C 0 1 Y N N 37.039 39.790 33.064 -7.946  -5.128 1.417  MX3 5 C5   polymer 1 1 40  ? ? ? 
PRD_000332 C28 C28 C 0 1 Y N N 36.134 39.302 32.000 -7.157  -4.535 0.450  MX3 5 C6   polymer 1 1 41  ? ? ? 
PRD_000332 C29 C29 C 0 1 N N N 33.518 39.009 31.166 -6.755  -3.788 -1.905 MX3 5 C7   polymer 1 1 42  ? ? ? 
PRD_000332 C30 C30 C 0 1 N N N 34.246 35.142 30.723 -6.602  -0.022 -1.233 MX3 5 C9   polymer 1 1 43  ? ? ? 
PRD_000332 C31 C31 C 0 1 N N N 34.662 34.418 32.037 -5.666  0.709  -0.268 MX3 5 C10  polymer 1 1 44  ? ? ? 
PRD_000332 C32 C32 C 0 1 N N N 33.941 33.126 31.872 -5.948  2.188  -0.319 MX3 5 C    polymer 1 1 45  ? ? ? 
PRD_000332 C33 C33 C 0 1 N N N 34.141 36.611 30.714 -6.320  -1.502 -1.182 MX3 5 C15  polymer 1 1 46  ? ? ? 
PRD_000332 C34 C34 C 0 1 N N N 33.537 30.854 30.986 -5.514  4.474  0.404  MX3 5 C12  polymer 1 1 47  ? ? ? 
PRD_000332 C35 C35 C 0 1 N N N 32.933 30.693 29.604 -4.742  5.094  -0.733 MX3 5 C13  polymer 1 1 48  ? ? ? 
PRD_000332 C36 C36 C 0 1 N N N 32.354 37.164 32.533 -8.072  -1.833 -2.843 MX3 5 C14  polymer 1 1 49  ? ? ? 
PRD_000332 N5  N5  N 0 1 N N N 34.346 32.097 31.057 -5.240  3.036  0.453  MX3 5 N2   polymer 1 1 50  ? ? ? 
PRD_000332 N6  N6  N 0 1 N N N 33.346 37.544 31.467 -7.028  -2.350 -1.954 MX3 5 N3   polymer 1 1 51  ? ? ? 
PRD_000332 O10 O10 O 0 1 N N N 34.947 36.982 29.839 -5.456  -1.930 -0.447 MX3 5 O4   polymer 1 1 52  ? ? ? 
PRD_000332 O11 O11 O 0 1 N N N 32.930 33.060 32.547 -6.812  2.616  -1.055 MX3 5 O    polymer 1 1 53  ? ? ? 
PRD_000332 O12 O12 O 0 1 N N N 32.568 29.549 29.246 -4.036  4.404  -1.430 MX3 5 O7   polymer 1 1 54  ? ? ? 
PRD_000332 O13 O13 O 0 1 N N N 32.818 31.721 28.869 -4.839  6.411  -0.970 MX3 5 O8   polymer 1 1 55  ? ? ? 
PRD_000332 H1  H1  H 0 1 N N N 40.736 26.783 19.396 8.297   -2.399 -1.602 PHQ 1 H21  polymer 1 1 56  ? ? ? 
PRD_000332 H2  H2  H 0 1 N N N 40.039 28.437 19.447 7.700   -0.890 -2.333 PHQ 1 H22  polymer 1 1 57  ? ? ? 
PRD_000332 H3  H3  H 0 1 N N N 40.493 27.737 16.849 10.601  -2.593 -0.860 PHQ 1 H41  polymer 1 1 58  ? ? ? 
PRD_000332 H4  H4  H 0 1 N N N 41.983 28.438 14.916 12.919  -1.813 -1.143 PHQ 1 H51  polymer 1 1 59  ? ? ? 
PRD_000332 H5  H5  H 0 1 N N N 44.292 29.406 15.374 13.363  0.385  -2.160 PHQ 1 H61  polymer 1 1 60  ? ? ? 
PRD_000332 H6  H6  H 0 1 N N N 45.117 29.668 17.771 11.488  1.802  -2.895 PHQ 1 H71  polymer 1 1 61  ? ? ? 
PRD_000332 H7  H7  H 0 1 N N N 43.625 28.968 19.714 9.170   1.018  -2.620 PHQ 1 H81  polymer 1 1 62  ? ? ? 
PRD_000332 H8  H8  H 0 1 N N N 41.903 29.122 22.500 6.587   -0.407 1.903  ASP 2 H    polymer 1 1 63  ? ? ? 
PRD_000332 H9  H9  H 0 1 N N N 39.798 28.002 24.299 4.338   -2.081 1.076  ASP 2 HA   polymer 1 1 64  ? ? ? 
PRD_000332 H10 H10 H 0 1 N N N 42.650 28.839 24.936 4.787   -0.320 3.526  ASP 2 HB2  polymer 1 1 65  ? ? ? 
PRD_000332 H11 H11 H 0 1 N N N 41.386 28.541 26.176 3.373   -1.372 3.277  ASP 2 HB3  polymer 1 1 66  ? ? ? 
PRD_000332 H12 H12 H 0 1 N N N 43.274 25.488 25.107 5.796   -3.390 5.204  ASP 2 HD2  polymer 1 1 67  ? ? ? 
PRD_000332 H13 H13 H 0 1 N N N 38.593 29.346 25.452 2.020   -0.816 1.611  GLU 3 H    polymer 1 1 68  ? ? ? 
PRD_000332 H14 H14 H 0 1 N N N 39.220 32.275 25.437 2.129   1.960  0.709  GLU 3 HA   polymer 1 1 69  ? ? ? 
PRD_000332 H15 H15 H 0 1 N N N 36.433 31.086 25.091 0.837   -0.244 -0.959 GLU 3 HB2  polymer 1 1 70  ? ? ? 
PRD_000332 H16 H16 H 0 1 N N N 36.930 32.807 24.962 0.597   1.498  -1.228 GLU 3 HB3  polymer 1 1 71  ? ? ? 
PRD_000332 H17 H17 H 0 1 N N N 38.249 32.229 22.931 3.037   1.783  -1.566 GLU 3 HG2  polymer 1 1 72  ? ? ? 
PRD_000332 H18 H18 H 0 1 N N N 37.624 30.549 23.041 3.278   0.040  -1.296 GLU 3 HG3  polymer 1 1 73  ? ? ? 
PRD_000332 H19 H19 H 0 1 N N N 35.465 32.922 21.082 3.032   0.351  -4.942 GLU 3 HE2  polymer 1 1 74  ? ? ? 
PRD_000332 H20 H20 H 0 1 N N N 38.274 33.362 27.295 -0.457  2.630  0.355  VAL 4 H    polymer 1 1 75  ? ? ? 
PRD_000332 H21 H21 H 0 1 N N N 37.952 31.494 29.587 -2.178  1.069  2.124  VAL 4 HA   polymer 1 1 76  ? ? ? 
PRD_000332 H22 H22 H 0 1 N N N 38.252 33.485 31.019 -2.615  3.043  3.613  VAL 4 HB   polymer 1 1 77  ? ? ? 
PRD_000332 H23 H23 H 0 0 N N N 40.616 33.931 30.439 0.322   2.229  3.557  VAL 4 HG11 polymer 1 1 78  ? ? ? 
PRD_000332 H24 H24 H 0 0 N N N 40.208 32.188 30.294 -0.621  2.754  4.972  VAL 4 HG12 polymer 1 1 79  ? ? ? 
PRD_000332 H25 H25 H 0 0 N N N 40.349 33.203 28.819 -0.982  1.197  4.190  VAL 4 HG13 polymer 1 1 80  ? ? ? 
PRD_000332 H26 H26 H 0 0 N N N 38.888 35.653 30.002 -1.833  4.793  2.040  VAL 4 HG21 polymer 1 1 81  ? ? ? 
PRD_000332 H27 H27 H 0 0 N N N 38.579 34.971 28.369 -0.972  4.900  3.595  VAL 4 HG22 polymer 1 1 82  ? ? ? 
PRD_000332 H28 H28 H 0 0 N N N 37.225 35.158 29.535 -0.169  4.176  2.181  VAL 4 HG23 polymer 1 1 83  ? ? ? 
PRD_000332 H29 H29 H 0 1 N N N 33.135 40.233 33.561 -9.231  -4.828 -2.194 MX3 5 H20  polymer 1 1 84  ? ? ? 
PRD_000332 H30 H30 H 0 0 N N N 35.981 31.231 30.382 -4.486  2.085  2.123  MX3 5 H2   polymer 1 1 85  ? ? ? 
PRD_000332 H31 H31 H 0 1 N N N 34.718 41.039 35.329 -10.638 -5.882 -0.471 MX3 5 H3   polymer 1 1 86  ? ? ? 
PRD_000332 H32 H32 H 0 1 N N N 37.186 40.761 35.025 -9.816  -6.074 1.842  MX3 5 H4   polymer 1 1 87  ? ? ? 
PRD_000332 H33 H33 H 0 1 N N N 38.107 39.680 32.948 -7.585  -5.213 2.431  MX3 5 H5   polymer 1 1 88  ? ? ? 
PRD_000332 H34 H34 H 0 1 N N N 36.530 38.837 31.109 -6.179  -4.157 0.708  MX3 5 H6   polymer 1 1 89  ? ? ? 
PRD_000332 H35 H35 H 0 0 N N N 32.587 39.562 31.358 -5.704  -3.950 -1.663 MX3 5 H7C1 polymer 1 1 90  ? ? ? 
PRD_000332 H36 H36 H 0 0 N N N 33.827 39.163 30.121 -6.976  -4.234 -2.875 MX3 5 H7C2 polymer 1 1 91  ? ? ? 
PRD_000332 H37 H37 H 0 0 N N N 34.986 34.868 29.957 -7.637  0.161  -0.945 MX3 5 H9C1 polymer 1 1 92  ? ? ? 
PRD_000332 H38 H38 H 0 0 N N N 33.260 34.748 30.437 -6.437  0.344  -2.246 MX3 5 H9C2 polymer 1 1 93  ? ? ? 
PRD_000332 H39 H39 H 0 0 N N N 35.751 34.272 32.093 -5.831  0.342  0.745  MX3 5 H101 polymer 1 1 94  ? ? ? 
PRD_000332 H40 H40 H 0 0 N N N 34.319 34.964 32.928 -4.631  0.525  -0.557 MX3 5 H102 polymer 1 1 95  ? ? ? 
PRD_000332 H41 H41 H 0 0 N N N 32.729 30.905 31.731 -5.209  4.935  1.344  MX3 5 H121 polymer 1 1 96  ? ? ? 
PRD_000332 H42 H42 H 0 0 N N N 34.182 29.989 31.203 -6.580  4.636  0.249  MX3 5 H122 polymer 1 1 97  ? ? ? 
PRD_000332 H43 H43 H 0 0 N N N 32.335 36.070 32.644 -9.024  -1.811 -2.312 MX3 5 H141 polymer 1 1 98  ? ? ? 
PRD_000332 H44 H44 H 0 0 N N N 32.648 37.624 33.488 -7.811  -0.824 -3.163 MX3 5 H142 polymer 1 1 99  ? ? ? 
PRD_000332 H45 H45 H 0 0 N N N 31.354 37.521 32.247 -8.158  -2.479 -3.717 MX3 5 H143 polymer 1 1 100 ? ? ? 
PRD_000332 H46 H46 H 0 1 N N N 32.424 31.476 28.040 -4.326  6.763  -1.711 MX3 5 H8   polymer 1 1 101 ? ? ? 
# 
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_000332 C1  O1  DOUB N N 1   
PRD_000332 C1  O2  SING N N 2   
PRD_000332 O2  C2  SING N N 3   
PRD_000332 C2  C3  SING N N 4   
PRD_000332 C2  H1  SING N N 5   
PRD_000332 C2  H2  SING N N 6   
PRD_000332 C3  C4  DOUB Y N 7   
PRD_000332 C3  C8  SING Y N 8   
PRD_000332 C4  C5  SING Y N 9   
PRD_000332 C4  H3  SING N N 10  
PRD_000332 C5  C6  DOUB Y N 11  
PRD_000332 C5  H4  SING N N 12  
PRD_000332 C6  C7  SING Y N 13  
PRD_000332 C6  H5  SING N N 14  
PRD_000332 C7  C8  DOUB Y N 15  
PRD_000332 C7  H6  SING N N 16  
PRD_000332 C8  H7  SING N N 17  
PRD_000332 N1  C9  SING N N 18  
PRD_000332 N1  H8  SING N N 19  
PRD_000332 C9  C10 SING N N 20  
PRD_000332 C9  C11 SING N N 21  
PRD_000332 C9  H9  SING N N 22  
PRD_000332 C10 O3  DOUB N N 23  
PRD_000332 C11 C12 SING N N 24  
PRD_000332 C11 H10 SING N N 25  
PRD_000332 C11 H11 SING N N 26  
PRD_000332 C12 O4  DOUB N N 27  
PRD_000332 C12 O5  SING N N 28  
PRD_000332 O5  H12 SING N N 29  
PRD_000332 N2  C13 SING N N 30  
PRD_000332 N2  H13 SING N N 31  
PRD_000332 C13 C14 SING N N 32  
PRD_000332 C13 C15 SING N N 33  
PRD_000332 C13 H14 SING N N 34  
PRD_000332 C14 O6  DOUB N N 35  
PRD_000332 C15 C16 SING N N 36  
PRD_000332 C15 H15 SING N N 37  
PRD_000332 C15 H16 SING N N 38  
PRD_000332 C16 C17 SING N N 39  
PRD_000332 C16 H17 SING N N 40  
PRD_000332 C16 H18 SING N N 41  
PRD_000332 C17 O7  DOUB N N 42  
PRD_000332 C17 O8  SING N N 43  
PRD_000332 O8  H19 SING N N 44  
PRD_000332 N3  C18 SING N N 45  
PRD_000332 N3  H20 SING N N 46  
PRD_000332 C18 C19 SING N N 47  
PRD_000332 C18 C20 SING N N 48  
PRD_000332 C18 H21 SING N N 49  
PRD_000332 C19 O9  DOUB N N 50  
PRD_000332 C20 C21 SING N N 51  
PRD_000332 C20 C22 SING N N 52  
PRD_000332 C20 H22 SING N N 53  
PRD_000332 C21 H23 SING N N 54  
PRD_000332 C21 H24 SING N N 55  
PRD_000332 C21 H25 SING N N 56  
PRD_000332 C22 H26 SING N N 57  
PRD_000332 C22 H27 SING N N 58  
PRD_000332 C22 H28 SING N N 59  
PRD_000332 C23 C24 SING Y N 60  
PRD_000332 C23 C28 DOUB Y N 61  
PRD_000332 C23 C29 SING N N 62  
PRD_000332 C24 C25 DOUB Y N 63  
PRD_000332 C24 H29 SING N N 64  
PRD_000332 N4  N5  SING N N 65  
PRD_000332 N4  H30 SING N N 66  
PRD_000332 C25 C26 SING Y N 67  
PRD_000332 C25 H31 SING N N 68  
PRD_000332 C26 C27 DOUB Y N 69  
PRD_000332 C26 H32 SING N N 70  
PRD_000332 C27 C28 SING Y N 71  
PRD_000332 C27 H33 SING N N 72  
PRD_000332 C28 H34 SING N N 73  
PRD_000332 C29 N6  SING N N 74  
PRD_000332 C29 H35 SING N N 75  
PRD_000332 C29 H36 SING N N 76  
PRD_000332 C30 C31 SING N N 77  
PRD_000332 C30 C33 SING N N 78  
PRD_000332 C30 H37 SING N N 79  
PRD_000332 C30 H38 SING N N 80  
PRD_000332 C31 C32 SING N N 81  
PRD_000332 C31 H39 SING N N 82  
PRD_000332 C31 H40 SING N N 83  
PRD_000332 C32 N5  SING N N 84  
PRD_000332 C32 O11 DOUB N N 85  
PRD_000332 C33 N6  SING N N 86  
PRD_000332 C33 O10 DOUB N N 87  
PRD_000332 C34 C35 SING N N 88  
PRD_000332 C34 N5  SING N N 89  
PRD_000332 C34 H41 SING N N 90  
PRD_000332 C34 H42 SING N N 91  
PRD_000332 C35 O12 DOUB N N 92  
PRD_000332 C35 O13 SING N N 93  
PRD_000332 C36 N6  SING N N 94  
PRD_000332 C36 H43 SING N N 95  
PRD_000332 C36 H44 SING N N 96  
PRD_000332 C36 H45 SING N N 97  
PRD_000332 O13 H46 SING N N 98  
PRD_000332 C1  N1  SING N N 99  
PRD_000332 C19 N4  SING N N 100 
PRD_000332 C10 N2  SING N N 101 
PRD_000332 C14 N3  SING N N 102 
# 
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_000332 SMILES           ACDLabs              12.01 "O=C(N(Cc1ccccc1)C)CCC(=O)N(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)OCc2ccccc2)CC(=O)O)CCC(=O)O)C(C)C)CC(=O)O"                                                                                                                                                                                       
PRD_000332 InChI            InChI                1.03  "InChI=1S/C36H46N6O13/c1-22(2)32(35(53)40-42(20-31(49)50)28(44)16-15-27(43)41(3)19-23-10-6-4-7-11-23)39-33(51)25(14-17-29(45)46)37-34(52)26(18-30(47)48)38-36(54)55-21-24-12-8-5-9-13-24/h4-13,22,25-26,32H,14-21H2,1-3H3,(H,37,52)(H,38,54)(H,39,51)(H,40,53)(H,45,46)(H,47,48)(H,49,50)" 
PRD_000332 InChIKey         InChI                1.03  SFSPMTGNOCHWMW-UHFFFAOYSA-N                                                                                                                                                                                                                                                                
PRD_000332 SMILES_CANONICAL CACTVS               3.370 "CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)OCc1ccccc1)C(=O)NN(CC(O)=O)C(=O)CCC(=O)N(C)Cc2ccccc2"                                                                                                                                                                           
PRD_000332 SMILES           CACTVS               3.370 "CC(C)[CH](NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CC(O)=O)NC(=O)OCc1ccccc1)C(=O)NN(CC(O)=O)C(=O)CCC(=O)N(C)Cc2ccccc2"                                                                                                                                                                              
PRD_000332 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)[C@@H](C(=O)NN(CC(=O)O)C(=O)CCC(=O)N(C)Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)OCc2ccccc2"                                                                                                                                                                          
PRD_000332 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)C(C(=O)NN(CC(=O)O)C(=O)CCC(=O)N(C)Cc1ccccc1)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)OCc2ccccc2"                                                                                                                                                                                       
# 
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_000332 "SYSTEMATIC NAME" ACDLabs              12.01 "(5S,8R,11S)-14-{4-[benzyl(methyl)amino]-4-oxobutanoyl}-8-(2-carboxyethyl)-5-(carboxymethyl)-3,6,9,12-tetraoxo-1-phenyl-11-(propan-2-yl)-2-oxa-4,7,10,13,14-pentaazahexadecan-16-oic acid (non-preferred name)"                                                               
PRD_000332 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(4S)-5-[[(2S)-1-[2-(2-hydroxy-2-oxoethyl)-2-[4-[methyl-(phenylmethyl)amino]-4-oxidanylidene-butanoyl]hydrazinyl]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-4-[[(2S)-4-oxidanyl-4-oxidanylidene-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid" 
# 
