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 #