data_PRDCC_000925
# 
_chem_comp.id                                    PRD_000925 
_chem_comp.name                                  "Caspase inhibitor" 
_chem_comp.formula                               "C42 H58 N6 O12" 
_chem_comp.formula_weight                        838.943 
_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_000925 C1  C1  C 0 1 N N N 41.008 16.440 77.586 6.681   -2.818 1.411  ACE 1 C    polymer 1 1 1   ? ? ? 
PRD_000925 O1  O1  O 0 1 N N N 42.111 16.216 78.069 5.932   -2.668 0.468  ACE 1 O    polymer 1 1 2   ? ? ? 
PRD_000925 C2  C2  C 0 1 N N N 40.340 17.770 77.834 6.710   -4.132 2.149  ACE 1 CH3  polymer 1 1 3   ? ? ? 
PRD_000925 N1  N1  N 0 1 N N N 40.304 15.439 77.054 7.490   -1.811 1.795  1MH 2 N    polymer 1 1 4   ? ? ? 
PRD_000925 C3  C3  C 0 1 N N S 41.284 14.559 76.368 7.466   -0.536 1.074  1MH 2 CA   polymer 1 1 5   ? ? ? 
PRD_000925 C4  C4  C 0 1 N N N 40.851 14.395 74.954 6.083   0.059  1.151  1MH 2 C    polymer 1 1 6   ? ? ? 
PRD_000925 O2  O2  O 0 1 N N N 39.659 14.413 74.687 5.133   -0.648 1.414  1MH 2 O    polymer 1 1 7   ? ? ? 
PRD_000925 C5  C5  C 0 1 N N N 41.268 13.137 76.913 7.839   -0.772 -0.391 1MH 2 CB   polymer 1 1 8   ? ? ? 
PRD_000925 C6  C6  C 0 1 Y N N 41.598 13.127 78.393 9.265   -1.251 -0.476 1MH 2 C6   polymer 1 1 9   ? ? ? 
PRD_000925 C7  C7  C 0 1 Y N N 42.846 12.684 78.828 10.302  -0.344 -0.596 1MH 2 C7   polymer 1 1 10  ? ? ? 
PRD_000925 N2  N2  N 0 1 Y N N 43.127 12.682 80.148 11.552  -0.756 -0.670 1MH 2 N8   polymer 1 1 11  ? ? ? 
PRD_000925 C8  C8  C 0 1 Y N N 42.237 13.084 81.072 11.864  -2.037 -0.634 1MH 2 C9   polymer 1 1 12  ? ? ? 
PRD_000925 C9  C9  C 0 1 Y N N 40.981 13.530 80.688 10.881  -3.001 -0.515 1MH 2 C10  polymer 1 1 13  ? ? ? 
PRD_000925 C10 C10 C 0 1 Y N N 40.658 13.549 79.335 9.554   -2.606 -0.429 1MH 2 C11  polymer 1 1 14  ? ? ? 
PRD_000925 N3  N3  N 0 1 N N N 41.812 14.219 74.048 5.903   1.376  0.929  ASP 3 N    polymer 1 1 15  ? ? ? 
PRD_000925 C11 C11 C 0 1 N N S 41.463 13.841 72.691 4.549   1.934  0.894  ASP 3 CA   polymer 1 1 16  ? ? ? 
PRD_000925 C12 C12 C 0 1 N N N 41.150 12.357 72.809 3.948   1.709  -0.469 ASP 3 C    polymer 1 1 17  ? ? ? 
PRD_000925 O3  O3  O 0 1 N N N 41.051 11.789 73.908 4.587   1.138  -1.328 ASP 3 O    polymer 1 1 18  ? ? ? 
PRD_000925 C13 C13 C 0 1 N N N 42.611 14.047 71.677 4.609   3.435  1.184  ASP 3 CB   polymer 1 1 19  ? ? ? 
PRD_000925 C14 C14 C 0 1 N N N 43.073 15.495 71.537 5.073   3.655  2.600  ASP 3 CG   polymer 1 1 20  ? ? ? 
PRD_000925 O4  O4  O 0 1 N N N 42.265 16.469 71.413 5.406   2.714  3.280  ASP 3 OD1  polymer 1 1 21  ? ? ? 
PRD_000925 O5  O5  O 0 1 N N N 44.313 15.636 71.495 5.115   4.897  3.107  ASP 3 OD2  polymer 1 1 22  ? ? ? 
PRD_000925 O6  O6  O 0 1 N N N 39.374 11.906 69.143 0.915   0.029  -0.859 B3L 4 O    polymer 1 1 23  ? ? ? 
PRD_000925 C15 C15 C 0 1 N N N 38.902 10.887 69.585 0.127   0.842  -1.295 B3L 4 C    polymer 1 1 24  ? ? ? 
PRD_000925 C16 C16 C 0 1 N N N 38.731 10.622 71.097 0.628   2.057  -2.032 B3L 4 CB   polymer 1 1 25  ? ? ? 
PRD_000925 C17 C17 C 0 1 N N S 40.064 10.589 71.808 2.156   2.024  -2.091 B3L 4 CA   polymer 1 1 26  ? ? ? 
PRD_000925 N4  N4  N 0 1 N N N 40.299 11.984 71.869 2.699   2.141  -0.735 B3L 4 N    polymer 1 1 27  ? ? ? 
PRD_000925 C18 C18 C 0 1 N N N 41.171 9.832  71.032 2.659   3.189  -2.945 B3L 4 CG   polymer 1 1 28  ? ? ? 
PRD_000925 C19 C19 C 0 1 N N N 42.531 9.552  71.741 2.218   2.986  -4.396 B3L 4 CD   polymer 1 1 29  ? ? ? 
PRD_000925 C20 C20 C 0 1 N N N 43.247 8.359  71.132 2.585   4.223  -5.218 B3L 4 CE2  polymer 1 1 30  ? ? ? 
PRD_000925 C21 C21 C 0 1 N N N 43.554 10.690 71.623 2.924   1.760  -4.977 B3L 4 CE1  polymer 1 1 31  ? ? ? 
PRD_000925 N5  N5  N 0 1 N N N 38.196 9.908  69.102 -1.197  0.658  -1.120 HLX 5 N    polymer 1 1 32  ? ? ? 
PRD_000925 C22 C22 C 0 1 N N S 38.036 9.974  67.648 -1.684  -0.524 -0.404 HLX 5 CA   polymer 1 1 33  ? ? ? 
PRD_000925 C23 C23 C 0 1 N N N 36.724 9.297  67.324 -3.091  -0.835 -0.846 HLX 5 C    polymer 1 1 34  ? ? ? 
PRD_000925 O7  O7  O 0 1 N N N 36.169 8.465  68.057 -3.633  -0.139 -1.678 HLX 5 O    polymer 1 1 35  ? ? ? 
PRD_000925 C24 C24 C 0 1 N N N 39.214 9.356  66.887 -1.672  -0.248 1.101  HLX 5 CB   polymer 1 1 36  ? ? ? 
PRD_000925 C25 C25 C 0 1 N N N 39.442 7.933  67.409 -0.230  -0.055 1.573  HLX 5 CG   polymer 1 1 37  ? ? ? 
PRD_000925 C26 C26 C 0 1 N N N 40.403 7.181  66.510 -0.218  0.221  3.078  HLX 5 C7   polymer 1 1 38  ? ? ? 
PRD_000925 C27 C27 C 0 1 N N N 40.831 5.853  67.109 1.229   0.290  3.572  HLX 5 C8   polymer 1 1 39  ? ? ? 
PRD_000925 C28 C28 C 0 1 N N N 41.590 8.079  66.186 -0.917  1.552  3.358  HLX 5 C9   polymer 1 1 40  ? ? ? 
PRD_000925 N6  N6  N 0 1 N N N 36.163 9.690  66.164 -3.746  -1.888 -0.317 1U8 6 N    polymer 1 1 41  ? ? ? 
PRD_000925 C29 C29 C 0 1 N N S 34.822 9.247  65.737 -5.070  -2.256 -0.825 1U8 6 CA   polymer 1 1 42  ? ? ? 
PRD_000925 C30 C30 C 0 1 N N N 34.862 8.204  64.629 -6.116  -1.386 -0.177 1U8 6 C    polymer 1 1 43  ? ? ? 
PRD_000925 O8  O8  O 0 1 N N N 33.872 8.037  63.884 -5.841  -0.742 0.807  1U8 6 O    polymer 1 1 44  ? ? ? 
PRD_000925 C31 C31 C 0 1 N N N 34.047 10.495 65.254 -5.352  -3.723 -0.496 1U8 6 CB   polymer 1 1 45  ? ? ? 
PRD_000925 C32 C32 C 0 1 N N N 33.614 11.259 66.459 -4.362  -4.600 -1.220 1U8 6 CG   polymer 1 1 46  ? ? ? 
PRD_000925 O9  O9  O 0 1 N N N 33.378 12.488 66.437 -3.467  -4.100 -1.860 1U8 6 OD1  polymer 1 1 47  ? ? ? 
PRD_000925 O10 O10 O 0 1 N N N 33.424 10.670 67.546 -4.475  -5.936 -1.154 1U8 6 OD2  polymer 1 1 48  ? ? ? 
PRD_000925 C33 C33 C 0 1 N N N 36.081 7.354  64.498 -7.505  -1.319 -0.757 1U8 6 C9   polymer 1 1 49  ? ? ? 
PRD_000925 O11 O11 O 0 1 N Y N ?      ?      ?      -8.320  -0.420 0.040  1U8 6 O1   polymer 1 1 50  ? ? ? 
PRD_000925 C34 C34 C 0 1 N Y N ?      ?      ?      -9.599  -0.248 -0.347 1U8 6 C2   polymer 1 1 51  ? ? ? 
PRD_000925 O12 O12 O 0 1 N Y N ?      ?      ?      -10.021 -0.833 -1.324 1U8 6 O2   polymer 1 1 52  ? ? ? 
PRD_000925 C35 C35 C 0 1 Y Y N ?      ?      ?      -10.487 0.652  0.417  1U8 6 C1   polymer 1 1 53  ? ? ? 
PRD_000925 C36 C36 C 0 1 Y Y N ?      ?      ?      -11.245 0.154  1.478  1U8 6 C3   polymer 1 1 54  ? ? ? 
PRD_000925 C37 C37 C 0 1 Y Y N ?      ?      ?      -12.072 1.000  2.187  1U8 6 C4   polymer 1 1 55  ? ? ? 
PRD_000925 C38 C38 C 0 1 Y Y N ?      ?      ?      -12.152 2.339  1.848  1U8 6 C5   polymer 1 1 56  ? ? ? 
PRD_000925 C39 C39 C 0 1 Y Y N ?      ?      ?      -11.404 2.839  0.797  1U8 6 C6   polymer 1 1 57  ? ? ? 
PRD_000925 C40 C40 C 0 1 Y Y N ?      ?      ?      -10.568 2.006  0.084  1U8 6 C7   polymer 1 1 58  ? ? ? 
PRD_000925 C41 C41 C 0 1 N Y N ?      ?      ?      -9.754  2.552  -1.061 1U8 6 C8   polymer 1 1 59  ? ? ? 
PRD_000925 C42 C42 C 0 1 N Y N ?      ?      ?      -11.160 -1.304 1.848  1U8 6 C10  polymer 1 1 60  ? ? ? 
PRD_000925 H1  H1  H 0 1 N N N 40.991 18.396 78.462 7.449   -4.789 1.691  ACE 1 H1   polymer 1 1 61  ? ? ? 
PRD_000925 H2  H2  H 0 1 N N N 40.161 18.275 76.873 6.975   -3.957 3.191  ACE 1 H2   polymer 1 1 62  ? ? ? 
PRD_000925 H3  H3  H 0 1 N N N 39.381 17.608 78.347 5.727   -4.599 2.097  ACE 1 H3   polymer 1 1 63  ? ? ? 
PRD_000925 H4  H4  H 0 1 N N N 39.314 15.308 77.107 8.089   -1.931 2.549  1MH 2 H    polymer 1 1 64  ? ? ? 
PRD_000925 H5  H5  H 0 1 N N N 42.299 14.981 76.423 8.182   0.150  1.525  1MH 2 HA   polymer 1 1 65  ? ? ? 
PRD_000925 H6  H6  H 0 1 N N N 40.268 12.704 76.763 7.176   -1.525 -0.818 1MH 2 H5   polymer 1 1 66  ? ? ? 
PRD_000925 H7  H7  H 0 1 N N N 42.013 12.535 76.373 7.735   0.160  -0.947 1MH 2 H6   polymer 1 1 67  ? ? ? 
PRD_000925 H8  H8  H 0 1 N N N 43.582 12.345 78.114 10.085  0.713  -0.630 1MH 2 H7   polymer 1 1 68  ? ? ? 
PRD_000925 H9  H9  H 0 1 N N N 42.501 13.060 82.119 12.900  -2.336 -0.698 1MH 2 H8   polymer 1 1 69  ? ? ? 
PRD_000925 H10 H10 H 0 1 N N N 40.265 13.857 81.428 11.142  -4.048 -0.486 1MH 2 H9   polymer 1 1 70  ? ? ? 
PRD_000925 H11 H11 H 0 1 N N N 39.684 13.889 79.015 8.765   -3.336 -0.331 1MH 2 H10  polymer 1 1 71  ? ? ? 
PRD_000925 H12 H12 H 0 1 N N N 42.771 14.347 74.302 6.670   1.954  0.791  ASP 3 H    polymer 1 1 72  ? ? ? 
PRD_000925 H13 H13 H 0 1 N N N 40.570 14.385 72.351 3.934   1.442  1.648  ASP 3 HA   polymer 1 1 73  ? ? ? 
PRD_000925 H14 H14 H 0 1 N N N 43.470 13.441 72.001 5.307   3.911  0.495  ASP 3 HB2  polymer 1 1 74  ? ? ? 
PRD_000925 H15 H15 H 0 1 N N N 42.267 13.698 70.692 3.618   3.870  1.054  ASP 3 HB3  polymer 1 1 75  ? ? ? 
PRD_000925 H16 H16 H 0 1 N N N 44.524 16.553 71.361 5.420   4.989  4.020  ASP 3 HD2  polymer 1 1 76  ? ? ? 
PRD_000925 H17 H17 H 0 1 N N N 38.113 11.421 71.532 0.225   2.059  -3.045 B3L 4 HB1  polymer 1 1 77  ? ? ? 
PRD_000925 H18 H18 H 0 1 N N N 38.228 9.654  71.235 0.303   2.957  -1.511 B3L 4 HB2  polymer 1 1 78  ? ? ? 
PRD_000925 H19 H19 H 0 1 N N N 39.949 10.152 72.811 2.483   1.082  -2.532 B3L 4 HA   polymer 1 1 79  ? ? ? 
PRD_000925 H20 H20 H 0 1 N N N 39.857 12.634 71.251 2.160   2.531  -0.029 B3L 4 H    polymer 1 1 80  ? ? ? 
PRD_000925 H21 H21 H 0 1 N N N 40.752 8.857  70.741 2.244   4.123  -2.566 B3L 4 HG   polymer 1 1 81  ? ? ? 
PRD_000925 H22 H22 H 0 1 N N N 41.393 10.420 70.129 3.747   3.230  -2.898 B3L 4 HGA  polymer 1 1 82  ? ? ? 
PRD_000925 H23 H23 H 0 1 N N N 42.339 9.353  72.806 1.139   2.834  -4.429 B3L 4 HD   polymer 1 1 83  ? ? ? 
PRD_000925 H24 H24 H 0 0 N N N 42.615 7.464  71.229 2.270   4.079  -6.252 B3L 4 H3E2 polymer 1 1 84  ? ? ? 
PRD_000925 H25 H25 H 0 0 N N N 43.445 8.555  70.068 2.081   5.097  -4.804 B3L 4 H2E2 polymer 1 1 85  ? ? ? 
PRD_000925 H26 H26 H 0 0 N N N 44.199 8.194  71.658 3.663   4.375  -5.184 B3L 4 H1E2 polymer 1 1 86  ? ? ? 
PRD_000925 H27 H27 H 0 0 N N N 43.777 10.873 70.562 4.002   1.868  -4.853 B3L 4 H3E1 polymer 1 1 87  ? ? ? 
PRD_000925 H28 H28 H 0 0 N N N 43.139 11.604 72.074 2.587   0.865  -4.454 B3L 4 H2E1 polymer 1 1 88  ? ? ? 
PRD_000925 H29 H29 H 0 0 N N N 44.478 10.409 72.149 2.687   1.673  -6.037 B3L 4 H1E1 polymer 1 1 89  ? ? ? 
PRD_000925 H30 H30 H 0 1 N N N 37.802 9.183  69.667 -1.827  1.308  -1.469 HLX 5 H    polymer 1 1 90  ? ? ? 
PRD_000925 H31 H31 H 0 1 N N N 37.959 11.030 67.349 -1.038  -1.373 -0.623 HLX 5 HA   polymer 1 1 91  ? ? ? 
PRD_000925 H32 H32 H 0 1 N N N 38.984 9.324  65.812 -2.247  0.654  1.310  HLX 5 H5   polymer 1 1 92  ? ? ? 
PRD_000925 H33 H33 H 0 1 N N N 40.119 9.960  67.051 -2.117  -1.092 1.629  HLX 5 H6   polymer 1 1 93  ? ? ? 
PRD_000925 H34 H34 H 0 1 N N N 39.862 7.984  68.424 0.345   -0.957 1.364  HLX 5 H7   polymer 1 1 94  ? ? ? 
PRD_000925 H35 H35 H 0 1 N N N 38.480 7.400  67.436 0.215   0.789  1.046  HLX 5 H8   polymer 1 1 95  ? ? ? 
PRD_000925 H36 H36 H 0 1 N N N 39.880 6.968  65.566 -0.741  -0.581 3.598  HLX 5 H9   polymer 1 1 96  ? ? ? 
PRD_000925 H37 H37 H 0 1 N N N 41.525 5.347  66.422 1.752   1.092  3.052  HLX 5 H10  polymer 1 1 97  ? ? ? 
PRD_000925 H38 H38 H 0 1 N N N 41.332 6.030  68.072 1.237   0.487  4.644  HLX 5 H11  polymer 1 1 98  ? ? ? 
PRD_000925 H39 H39 H 0 1 N N N 39.945 5.220  67.267 1.727   -0.658 3.373  HLX 5 H12  polymer 1 1 99  ? ? ? 
PRD_000925 H40 H40 H 0 1 N N N 42.292 7.539  65.533 -1.947  1.503  3.006  HLX 5 H13  polymer 1 1 100 ? ? ? 
PRD_000925 H41 H41 H 0 1 N N N 41.235 8.985  65.672 -0.909  1.749  4.430  HLX 5 H14  polymer 1 1 101 ? ? ? 
PRD_000925 H42 H42 H 0 1 N N N 42.100 8.362  67.118 -0.394  2.354  2.838  HLX 5 H15  polymer 1 1 102 ? ? ? 
PRD_000925 H43 H43 H 0 1 N N N 36.676 10.307 65.568 -3.341  -2.401 0.399  1U8 6 H2   polymer 1 1 103 ? ? ? 
PRD_000925 H44 H44 H 0 1 N N N 34.289 8.822  66.600 -5.097  -2.114 -1.905 1U8 6 HA   polymer 1 1 104 ? ? ? 
PRD_000925 H45 H45 H 0 1 N N N 33.167 10.186 64.671 -5.257  -3.879 0.579  1U8 6 H5   polymer 1 1 105 ? ? ? 
PRD_000925 H46 H46 H 0 1 N N N 34.700 11.122 64.629 -6.363  -3.979 -0.812 1U8 6 H6   polymer 1 1 106 ? ? ? 
PRD_000925 H47 H47 H 0 1 N N N 33.119 11.293 68.195 -3.817  -6.456 -1.635 1U8 6 H7   polymer 1 1 107 ? ? ? 
PRD_000925 H48 H48 H 0 1 N N N 37.054 7.867  64.477 -7.454  -0.951 -1.782 1U8 6 H8   polymer 1 1 108 ? ? ? 
PRD_000925 H49 H49 H 0 1 N N N 36.149 6.465  65.143 -7.950  -2.315 -0.751 1U8 6 H9   polymer 1 1 109 ? ? ? 
PRD_000925 H50 H50 H 0 1 N Y N ?      ?      ?      -12.659 0.617  3.009  1U8 6 H10  polymer 1 1 110 ? ? ? 
PRD_000925 H51 H51 H 0 1 N Y N ?      ?      ?      -12.801 2.997  2.407  1U8 6 H11  polymer 1 1 111 ? ? ? 
PRD_000925 H52 H52 H 0 1 N Y N ?      ?      ?      -11.471 3.885  0.538  1U8 6 H12  polymer 1 1 112 ? ? ? 
PRD_000925 H53 H53 H 0 1 N Y N ?      ?      ?      -8.790  2.898  -0.688 1U8 6 H3   polymer 1 1 113 ? ? ? 
PRD_000925 H54 H54 H 0 1 N Y N ?      ?      ?      -9.597  1.768  -1.802 1U8 6 H13  polymer 1 1 114 ? ? ? 
PRD_000925 H55 H55 H 0 1 N Y N ?      ?      ?      -10.286 3.384  -1.521 1U8 6 H14  polymer 1 1 115 ? ? ? 
PRD_000925 H56 H56 H 0 1 N Y N ?      ?      ?      -10.370 -1.447 2.585  1U8 6 H15  polymer 1 1 116 ? ? ? 
PRD_000925 H57 H57 H 0 1 N Y N ?      ?      ?      -12.112 -1.628 2.269  1U8 6 H16  polymer 1 1 117 ? ? ? 
PRD_000925 H58 H58 H 0 1 N Y N ?      ?      ?      -10.938 -1.893 0.958  1U8 6 H17  polymer 1 1 118 ? ? ? 
# 
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_000925 C1  O1  DOUB N N 1   
PRD_000925 C1  C2  SING N N 2   
PRD_000925 C2  H1  SING N N 3   
PRD_000925 C2  H2  SING N N 4   
PRD_000925 C2  H3  SING N N 5   
PRD_000925 O2  C4  DOUB N N 6   
PRD_000925 C4  C3  SING N N 7   
PRD_000925 C3  N1  SING N N 8   
PRD_000925 C3  C5  SING N N 9   
PRD_000925 N2  C7  DOUB Y N 10  
PRD_000925 N2  C8  SING Y N 11  
PRD_000925 C7  C6  SING Y N 12  
PRD_000925 C8  C9  DOUB Y N 13  
PRD_000925 C6  C5  SING N N 14  
PRD_000925 C6  C10 DOUB Y N 15  
PRD_000925 C9  C10 SING Y N 16  
PRD_000925 N1  H4  SING N N 17  
PRD_000925 C3  H5  SING N N 18  
PRD_000925 C5  H6  SING N N 19  
PRD_000925 C5  H7  SING N N 20  
PRD_000925 C7  H8  SING N N 21  
PRD_000925 C8  H9  SING N N 22  
PRD_000925 C9  H10 SING N N 23  
PRD_000925 C10 H11 SING N N 24  
PRD_000925 N3  C11 SING N N 25  
PRD_000925 N3  H12 SING N N 26  
PRD_000925 C11 C12 SING N N 27  
PRD_000925 C11 C13 SING N N 28  
PRD_000925 C11 H13 SING N N 29  
PRD_000925 C12 O3  DOUB N N 30  
PRD_000925 C13 C14 SING N N 31  
PRD_000925 C13 H14 SING N N 32  
PRD_000925 C13 H15 SING N N 33  
PRD_000925 C14 O4  DOUB N N 34  
PRD_000925 C14 O5  SING N N 35  
PRD_000925 O5  H16 SING N N 36  
PRD_000925 C15 O6  DOUB N N 37  
PRD_000925 C16 C15 SING N N 38  
PRD_000925 C17 C16 SING N N 39  
PRD_000925 C17 H19 SING N N 40  
PRD_000925 N4  C17 SING N N 41  
PRD_000925 C18 C17 SING N N 42  
PRD_000925 C18 H21 SING N N 43  
PRD_000925 C19 C18 SING N N 44  
PRD_000925 C19 C21 SING N N 45  
PRD_000925 C20 C19 SING N N 46  
PRD_000925 C20 H26 SING N N 47  
PRD_000925 C21 H29 SING N N 48  
PRD_000925 C21 H27 SING N N 49  
PRD_000925 H17 C16 SING N N 50  
PRD_000925 H18 C16 SING N N 51  
PRD_000925 H20 N4  SING N N 52  
PRD_000925 H22 C18 SING N N 53  
PRD_000925 H23 C19 SING N N 54  
PRD_000925 H24 C20 SING N N 55  
PRD_000925 H25 C20 SING N N 56  
PRD_000925 H28 C21 SING N N 57  
PRD_000925 C23 O7  DOUB N N 58  
PRD_000925 C23 C22 SING N N 59  
PRD_000925 C22 C24 SING N N 60  
PRD_000925 C22 N5  SING N N 61  
PRD_000925 C24 C25 SING N N 62  
PRD_000925 C25 C26 SING N N 63  
PRD_000925 C26 C28 SING N N 64  
PRD_000925 C26 C27 SING N N 65  
PRD_000925 N5  H30 SING N N 66  
PRD_000925 C22 H31 SING N N 67  
PRD_000925 C24 H32 SING N N 68  
PRD_000925 C24 H33 SING N N 69  
PRD_000925 C25 H34 SING N N 70  
PRD_000925 C25 H35 SING N N 71  
PRD_000925 C26 H36 SING N N 72  
PRD_000925 C27 H37 SING N N 73  
PRD_000925 C27 H38 SING N N 74  
PRD_000925 C27 H39 SING N N 75  
PRD_000925 C28 H40 SING N N 76  
PRD_000925 C28 H41 SING N N 77  
PRD_000925 C28 H42 SING N N 78  
PRD_000925 O8  C30 DOUB N N 79  
PRD_000925 C31 C32 SING N N 80  
PRD_000925 C31 C29 SING N N 81  
PRD_000925 C30 C33 SING N N 82  
PRD_000925 C30 C29 SING N N 83  
PRD_000925 O9  C32 DOUB N N 84  
PRD_000925 C32 O10 SING N N 85  
PRD_000925 C29 N6  SING N N 86  
PRD_000925 N6  H43 SING N N 87  
PRD_000925 C29 H44 SING N N 88  
PRD_000925 C31 H45 SING N N 89  
PRD_000925 C31 H46 SING N N 90  
PRD_000925 O10 H47 SING N N 91  
PRD_000925 C33 H48 SING N N 92  
PRD_000925 C33 H49 SING N N 93  
PRD_000925 C33 O11 SING N N 94  
PRD_000925 O11 C34 SING N N 95  
PRD_000925 C34 O12 DOUB N N 96  
PRD_000925 C34 C35 SING N N 97  
PRD_000925 C35 C36 SING Y N 98  
PRD_000925 C36 C37 DOUB Y N 99  
PRD_000925 C37 C38 SING Y N 100 
PRD_000925 C38 C39 DOUB Y N 101 
PRD_000925 C39 C40 SING Y N 102 
PRD_000925 C40 C35 DOUB Y N 103 
PRD_000925 C37 H50 SING N N 104 
PRD_000925 C38 H51 SING N N 105 
PRD_000925 C39 H52 SING N N 106 
PRD_000925 C40 C41 SING N N 107 
PRD_000925 C36 C42 SING N N 108 
PRD_000925 C41 H53 SING N N 109 
PRD_000925 C41 H54 SING N N 110 
PRD_000925 C41 H55 SING N N 111 
PRD_000925 C42 H56 SING N N 112 
PRD_000925 C42 H57 SING N N 113 
PRD_000925 C42 H58 SING N N 114 
PRD_000925 C1  N1  SING N N 115 
PRD_000925 C4  N3  SING N N 116 
PRD_000925 C12 N4  SING N N 117 
PRD_000925 C15 N5  SING N N 118 
PRD_000925 C23 N6  SING N N 119 
# 
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_000925 SMILES           ACDLabs              12.01 "O=C(OCC(=O)C(NC(=O)C(NC(=O)CC(NC(=O)C(NC(=O)C(NC(=O)C)Cc1cccnc1)CC(=O)O)CC(C)C)CCC(C)C)CC(=O)O)c2c(cccc2C)C"                                                                                                                                                                                                            
PRD_000925 InChI            InChI                1.03  "InChI=1S/C42H58N6O12/c1-23(2)13-14-30(39(56)47-31(19-36(52)53)34(50)22-60-42(59)38-25(5)10-8-11-26(38)6)46-35(51)18-29(16-24(3)4)45-40(57)33(20-37(54)55)48-41(58)32(44-27(7)49)17-28-12-9-15-43-21-28/h8-12,15,21,23-24,29-33H,13-14,16-20,22H2,1-7H3,(H,44,49)(H,45,57)(H,46,51)(H,47,56)(H,48,58)(H,52,53)(H,54,55)" 
PRD_000925 InChIKey         InChI                1.03  OFWZRBAKMRNDEC-UHFFFAOYSA-N                                                                                                                                                                                                                                                                                              
PRD_000925 SMILES_CANONICAL CACTVS               3.370 "CC(C)CC[C@H](NC(=O)C[C@@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1cccnc1)NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)COC(=O)c2c(C)cccc2C"                                                                                                                                                                                      
PRD_000925 SMILES           CACTVS               3.370 "CC(C)CC[CH](NC(=O)C[CH](CC(C)C)NC(=O)[CH](CC(O)=O)NC(=O)[CH](Cc1cccnc1)NC(C)=O)C(=O)N[CH](CC(O)=O)C(=O)COC(=O)c2c(C)cccc2C"                                                                                                                                                                                             
PRD_000925 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cccc(c1C(=O)OCC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(C)C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2cccnc2)NC(=O)C)C"                                                                                                                                                                                        
PRD_000925 SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1cccc(c1C(=O)OCC(=O)C(CC(=O)O)NC(=O)C(CCC(C)C)NC(=O)CC(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(Cc2cccnc2)NC(=O)C)C"                                                                                                                                                                                                            
# 
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_000925 "SYSTEMATIC NAME" ACDLabs              12.01 "N-acetyl-3-(pyridin-3-yl)-L-alanyl-N-[(3S)-1-{[(2S)-1-({(2R)-1-carboxy-4-[(2,6-dimethylbenzoyl)oxy]-3-oxobutan-2-yl}amino)-5-methyl-1-oxohexan-2-yl]amino}-5-methyl-1-oxohexan-3-yl]-L-alpha-asparagine"                                            
PRD_000925 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S)-3-[[(2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-pyridin-3-yl-propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-methyl-hexanoyl]amino]-5-methyl-hexanoyl]amino]-5-(2,6-dimethylphenyl)carbonyloxy-4-oxidanylidene-pentanoic acid" 
# 
