data_G75
# 
_chem_comp.id                                    G75 
_chem_comp.name                                  "ETHYL (4R)-4-({N-[(BENZYLOXY)CARBONYL]-L-PHENYLALANYL}AMINO)-5-[(3S)-2-OXOPYRROLIDIN-3-YL]PENTANOATE" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H35 N3 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-07-24 
_chem_comp.pdbx_modified_date                    2014-09-05 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        509.594 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     G75 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3ZVA 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
G75 O88  O88  O 0 1 N N N -13.224 -1.218  -18.146 6.278  -1.584 0.259  O88  G75 1  
G75 C84  C84  C 0 1 N N N -13.220 -0.861  -16.966 5.400  -1.854 -0.527 C84  G75 2  
G75 O86  O86  O 0 1 N N N -12.016 -0.186  -16.492 5.522  -2.925 -1.327 O86  G75 3  
G75 C3   C3   C 0 1 N N N -11.942 1.265   -16.364 6.734  -3.713 -1.194 C3   G75 4  
G75 C5   C5   C 0 1 N N N -13.080 2.043   -17.041 6.693  -4.883 -2.180 C5   G75 5  
G75 C82  C82  C 0 1 N N N -14.406 -1.086  -16.016 4.167  -0.992 -0.604 C82  G75 6  
G75 C63  C63  C 0 1 N N N -15.503 -2.025  -16.524 4.278  0.148  0.410  C63  G75 7  
G75 C57  C57  C 0 1 N N R -15.023 -3.467  -16.725 3.025  1.024  0.332  C57  G75 8  
G75 C59  C59  C 0 1 N N N -15.974 -4.328  -17.587 3.189  2.233  1.256  C59  G75 9  
G75 C61  C61  C 0 1 N N S -15.455 -5.735  -17.968 4.316  3.125  0.732  C61  G75 10 
G75 C65  C65  C 0 1 N N N -16.326 -6.452  -18.978 3.941  3.720  -0.608 C65  G75 11 
G75 O66  O66  O 0 1 N N N -17.566 -6.429  -18.978 3.976  3.127  -1.665 O66  G75 12 
G75 N69  N69  N 0 1 N N N -15.583 -7.073  -19.795 3.562  5.001  -0.455 N69  G75 13 
G75 C71  C71  C 0 1 N N N -14.122 -6.956  -19.639 3.623  5.411  0.953  C71  G75 14 
G75 C73  C73  C 0 1 N N N -14.075 -5.775  -18.649 4.506  4.353  1.652  C73  G75 15 
G75 N49  N49  N 0 1 N N N -14.900 -4.069  -15.388 1.858  0.244  0.751  N49  G75 16 
G75 C39  C39  C 0 1 N N N -13.713 -4.532  -14.976 0.637  0.546  0.266  C39  G75 17 
G75 O47  O47  O 0 1 N N N -12.721 -4.492  -15.702 0.490  1.518  -0.444 O47  G75 18 
G75 C37  C37  C 0 1 N N S -13.615 -5.156  -13.596 -0.545 -0.325 0.606  C37  G75 19 
G75 C41  C41  C 0 1 N N N -12.839 -4.276  -12.593 -0.290 -1.749 0.107  C41  G75 20 
G75 C51  C51  C 0 1 Y N N -13.523 -2.927  -12.463 -1.415 -2.646 0.554  C51  G75 21 
G75 C55  C55  C 0 1 Y N N -14.888 -2.845  -12.082 -2.528 -2.812 -0.249 C55  G75 22 
G75 C11  C11  C 0 1 Y N N -15.529 -1.616  -11.975 -3.560 -3.635 0.161  C11  G75 23 
G75 C9   C9   C 0 1 Y N N -14.781 -0.456  -12.232 -3.479 -4.294 1.374  C9   G75 24 
G75 C7   C7   C 0 1 Y N N -13.425 -0.513  -12.599 -2.366 -4.129 2.177  C7   G75 25 
G75 C53  C53  C 0 1 Y N N -12.795 -1.753  -12.718 -1.332 -3.309 1.765  C53  G75 26 
G75 N33  N33  N 0 1 N N N -12.858 -6.397  -13.679 -1.747 0.210  -0.038 N33  G75 27 
G75 C31  C31  C 0 1 N N N -13.210 -7.436  -14.420 -2.963 -0.051 0.482  C31  G75 28 
G75 O35  O35  O 0 1 N N N -14.237 -7.484  -15.065 -3.062 -0.730 1.484  O35  G75 29 
G75 O1   O1   O 0 1 N N N -12.356 -8.600  -14.432 -4.068 0.441  -0.110 O1   G75 30 
G75 C1   C1   C 0 1 N N N -12.606 -9.737  -15.286 -5.344 0.119  0.505  C1   G75 31 
G75 C2   C2   C 0 1 Y N N -13.382 -10.849 -14.581 -6.457 0.751  -0.290 C2   G75 32 
G75 C4   C4   C 0 1 Y N N -14.710 -10.676 -14.199 -7.045 0.055  -1.330 C4   G75 33 
G75 C6   C6   C 0 1 Y N N -15.415 -11.701 -13.567 -8.067 0.635  -2.059 C6   G75 34 
G75 C8   C8   C 0 1 Y N N -14.809 -12.931 -13.307 -8.501 1.910  -1.747 C8   G75 35 
G75 C12  C12  C 0 1 Y N N -13.480 -13.120 -13.681 -7.914 2.605  -0.707 C12  G75 36 
G75 C10  C10  C 0 1 Y N N -12.776 -12.082 -14.322 -6.895 2.024  0.025  C10  G75 37 
G75 H821 H821 H 0 0 N N N -14.012 -1.505  -15.079 4.076  -0.577 -1.608 H821 G75 38 
G75 H822 H822 H 0 0 N N N -14.867 -0.108  -15.815 3.287  -1.595 -0.378 H822 G75 39 
G75 H31C H31C H 0 0 N N N -11.952 1.512   -15.292 7.600  -3.087 -1.409 H31C G75 40 
G75 H32C H32C H 0 0 N N N -10.992 1.597   -16.808 6.807  -4.098 -0.177 H32C G75 41 
G75 H51C H51C H 0 0 N N N -12.930 3.122   -16.886 5.827  -5.509 -1.964 H51C G75 42 
G75 H52C H52C H 0 0 N N N -13.083 1.825   -18.119 6.619  -4.498 -3.197 H52C G75 43 
G75 H53C H53C H 0 0 N N N -14.042 1.740   -16.603 7.603  -5.474 -2.080 H53C G75 44 
G75 H631 H631 H 0 0 N N N -16.325 -2.029  -15.793 4.369  -0.266 1.414  H631 G75 45 
G75 H632 H632 H 0 0 N N N -15.871 -1.642  -17.487 5.157  0.751  0.185  H632 G75 46 
G75 H57  H57  H 0 1 N N N -14.036 -3.445  -17.210 2.885  1.366  -0.693 H57  G75 47 
G75 H591 H591 H 0 0 N N N -16.913 -4.455  -17.028 2.259  2.799  1.281  H591 G75 48 
G75 H592 H592 H 0 0 N N N -16.174 -3.779  -18.519 3.434  1.891  2.261  H592 G75 49 
G75 H49  H49  H 0 1 N N N -15.699 -4.132  -14.790 1.963  -0.489 1.378  H49  G75 50 
G75 H61  H61  H 0 1 N N N -15.406 -6.343  -17.052 5.244  2.559  0.651  H61  G75 51 
G75 H731 H731 H 0 0 N N N -13.887 -4.834  -19.186 4.143  4.146  2.659  H731 G75 52 
G75 H732 H732 H 0 0 N N N -13.284 -5.935  -17.901 5.549  4.668  1.672  H732 G75 53 
G75 H69  H69  H 0 1 N N N -15.978 -7.628  -20.527 3.284  5.580  -1.182 H69  G75 54 
G75 H711 H711 H 0 0 N N N -13.679 -7.868  -19.213 4.077  6.398  1.039  H711 G75 55 
G75 H712 H712 H 0 0 N N N -13.624 -6.716  -20.590 2.624  5.415  1.388  H712 G75 56 
G75 H37  H37  H 0 1 N N N -14.625 -5.347  -13.205 -0.687 -0.338 1.687  H37  G75 57 
G75 H411 H411 H 0 0 N N N -12.818 -4.772  -11.611 -0.237 -1.748 -0.981 H411 G75 58 
G75 H412 H412 H 0 0 N N N -11.810 -4.131  -12.953 0.651  -2.114 0.517  H412 G75 59 
G75 H33  H33  H 0 1 N N N -12.018 -6.469  -13.141 -1.668 0.753  -0.838 H33  G75 60 
G75 H55  H55  H 0 1 N N N -15.437 -3.751  -11.872 -2.592 -2.297 -1.196 H55  G75 61 
G75 H53  H53  H 0 1 N N N -11.755 -1.809  -13.004 -0.460 -3.183 2.390  H53  G75 62 
G75 H11  H11  H 0 1 N N N -16.572 -1.555  -11.702 -4.430 -3.764 -0.466 H11  G75 63 
G75 H9   H9   H 0 1 N N N -15.261 0.508   -12.145 -4.286 -4.936 1.695  H9   G75 64 
G75 H7   H7   H 0 1 N N N -12.874 0.397   -12.788 -2.302 -4.643 3.124  H7   G75 65 
G75 H11C H11C H 0 0 N N N -13.187 -9.401  -16.157 -5.477 -0.962 0.520  H11C G75 66 
G75 H12C H12C H 0 0 N N N -11.641 -10.142 -15.623 -5.363 0.503  1.525  H12C G75 67 
G75 H4   H4   H 0 1 N N N -15.202 -9.734  -14.395 -6.706 -0.941 -1.573 H4   G75 68 
G75 H10  H10  H 0 1 N N N -11.750 -12.241 -14.619 -6.439 2.566  0.840  H10  G75 69 
G75 H6   H6   H 0 1 N N N -16.442 -11.540 -13.275 -8.526 0.092  -2.872 H6   G75 70 
G75 H8   H8   H 0 1 N N N -15.361 -13.724 -12.824 -9.299 2.363  -2.317 H8   G75 71 
G75 H12  H12  H 0 1 N N N -12.990 -14.061 -13.480 -8.253 3.601  -0.464 H12  G75 72 
# 
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 
G75 O88 C84  DOUB N N 1  
G75 C84 O86  SING N N 2  
G75 C84 C82  SING N N 3  
G75 O86 C3   SING N N 4  
G75 C3  C5   SING N N 5  
G75 C82 C63  SING N N 6  
G75 C63 C57  SING N N 7  
G75 C57 C59  SING N N 8  
G75 C57 N49  SING N N 9  
G75 C59 C61  SING N N 10 
G75 C61 C65  SING N N 11 
G75 C61 C73  SING N N 12 
G75 C65 O66  DOUB N N 13 
G75 C65 N69  SING N N 14 
G75 N69 C71  SING N N 15 
G75 C71 C73  SING N N 16 
G75 N49 C39  SING N N 17 
G75 C39 O47  DOUB N N 18 
G75 C39 C37  SING N N 19 
G75 C37 C41  SING N N 20 
G75 C37 N33  SING N N 21 
G75 C41 C51  SING N N 22 
G75 C51 C55  SING Y N 23 
G75 C51 C53  DOUB Y N 24 
G75 C55 C11  DOUB Y N 25 
G75 C11 C9   SING Y N 26 
G75 C9  C7   DOUB Y N 27 
G75 C7  C53  SING Y N 28 
G75 N33 C31  SING N N 29 
G75 C31 O35  DOUB N N 30 
G75 C31 O1   SING N N 31 
G75 O1  C1   SING N N 32 
G75 C1  C2   SING N N 33 
G75 C2  C4   SING Y N 34 
G75 C2  C10  DOUB Y N 35 
G75 C4  C6   DOUB Y N 36 
G75 C6  C8   SING Y N 37 
G75 C8  C12  DOUB Y N 38 
G75 C12 C10  SING Y N 39 
G75 C82 H821 SING N N 40 
G75 C82 H822 SING N N 41 
G75 C3  H31C SING N N 42 
G75 C3  H32C SING N N 43 
G75 C5  H51C SING N N 44 
G75 C5  H52C SING N N 45 
G75 C5  H53C SING N N 46 
G75 C63 H631 SING N N 47 
G75 C63 H632 SING N N 48 
G75 C57 H57  SING N N 49 
G75 C59 H591 SING N N 50 
G75 C59 H592 SING N N 51 
G75 N49 H49  SING N N 52 
G75 C61 H61  SING N N 53 
G75 C73 H731 SING N N 54 
G75 C73 H732 SING N N 55 
G75 N69 H69  SING N N 56 
G75 C71 H711 SING N N 57 
G75 C71 H712 SING N N 58 
G75 C37 H37  SING N N 59 
G75 C41 H411 SING N N 60 
G75 C41 H412 SING N N 61 
G75 N33 H33  SING N N 62 
G75 C55 H55  SING N N 63 
G75 C53 H53  SING N N 64 
G75 C11 H11  SING N N 65 
G75 C9  H9   SING N N 66 
G75 C7  H7   SING N N 67 
G75 C1  H11C SING N N 68 
G75 C1  H12C SING N N 69 
G75 C4  H4   SING N N 70 
G75 C10 H10  SING N N 71 
G75 C6  H6   SING N N 72 
G75 C8  H8   SING N N 73 
G75 C12 H12  SING N N 74 
# 
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 
G75 SMILES           ACDLabs              12.01 "O=C(OCc1ccccc1)NC(C(=O)NC(CC2C(=O)NCC2)CCC(=O)OCC)Cc3ccccc3" 
G75 InChI            InChI                1.03  
"InChI=1S/C28H35N3O6/c1-2-36-25(32)14-13-23(18-22-15-16-29-26(22)33)30-27(34)24(17-20-9-5-3-6-10-20)31-28(35)37-19-21-11-7-4-8-12-21/h3-12,22-24H,2,13-19H2,1H3,(H,29,33)(H,30,34)(H,31,35)/t22-,23+,24-/m0/s1" 
G75 InChIKey         InChI                1.03  PIZHLOUXQJUQHF-VXNXHJTFSA-N 
G75 SMILES_CANONICAL CACTVS               3.385 "CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3" 
G75 SMILES           CACTVS               3.385 "CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)OCc3ccccc3" 
G75 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3" 
G75 SMILES           "OpenEye OEToolkits" 1.9.2 "CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(Cc2ccccc2)NC(=O)OCc3ccccc3" 
# 
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 
G75 "SYSTEMATIC NAME" ACDLabs              12.01 "ethyl (4R)-4-({N-[(benzyloxy)carbonyl]-L-phenylalanyl}amino)-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate"                          
G75 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "ethyl (4R)-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]-4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
G75 "Create component"  2011-07-24 EBI  
G75 "Modify descriptor" 2014-09-05 RCSB 
# 
