data_GHX # _chem_comp.id GHX _chem_comp.name "(phenylmethyl) N-[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-phenyl-propan-2-yl]carbamate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H29 N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-08-13 _chem_comp.pdbx_modified_date 2020-08-25 _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 439.504 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GHX _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 5C1X _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 GHX O1 O1 O 0 1 N N N 21.061 -13.438 34.787 6.705 0.472 -1.561 O1 GHX 1 GHX C34 C1 C 0 1 N N N 22.230 -13.657 35.068 6.188 -0.621 -1.480 C34 GHX 2 GHX N33 N1 N 0 1 N N N 22.764 -14.795 35.333 6.622 -1.727 -2.109 N33 GHX 3 GHX C32 C2 C 0 1 N N N 24.193 -14.745 35.608 5.768 -2.882 -1.807 C32 GHX 4 GHX C31 C3 C 0 1 N N N 24.544 -13.280 35.222 4.964 -2.483 -0.550 C31 GHX 5 GHX C30 C4 C 0 1 N N S 23.204 -12.540 35.178 4.964 -0.942 -0.650 C30 GHX 6 GHX C29 C5 C 0 1 N N N 22.984 -11.596 33.975 5.079 -0.313 0.740 C29 GHX 7 GHX C26 C6 C 0 1 N N S 23.886 -10.392 33.911 3.782 -0.548 1.516 C26 GHX 8 GHX C27 C7 C 0 1 N N N 23.592 -9.488 32.689 3.941 -0.028 2.946 C27 GHX 9 GHX O28 O2 O 0 1 N N N 24.611 -8.550 32.884 4.344 1.343 2.912 O28 GHX 10 GHX N24 N2 N 0 1 N N N 23.781 -9.574 35.130 2.683 0.162 0.857 N24 GHX 11 GHX C23 C8 C 0 1 N N N 24.749 -9.636 36.074 1.417 -0.278 0.996 C23 GHX 12 GHX O25 O3 O 0 1 N N N 25.717 -10.372 36.004 1.187 -1.262 1.666 O25 GHX 13 GHX C15 C9 C 0 1 N N S 24.572 -8.736 37.239 0.287 0.453 0.318 C15 GHX 14 GHX C16 C10 C 0 1 N N N 25.413 -7.476 36.964 0.235 1.896 0.827 C16 GHX 15 GHX C17 C11 C 0 1 Y N N 25.223 -6.274 37.866 -0.814 2.660 0.062 C17 GHX 16 GHX C22 C12 C 0 1 Y N N 26.340 -5.657 38.405 -0.475 3.322 -1.104 C22 GHX 17 GHX C21 C13 C 0 1 Y N N 26.217 -4.547 39.218 -1.438 4.023 -1.806 C21 GHX 18 GHX C20 C14 C 0 1 Y N N 24.966 -4.027 39.519 -2.739 4.063 -1.342 C20 GHX 19 GHX C19 C15 C 0 1 Y N N 23.842 -4.618 38.968 -3.079 3.401 -0.177 C19 GHX 20 GHX C18 C16 C 0 1 Y N N 23.977 -5.739 38.116 -2.117 2.696 0.522 C18 GHX 21 GHX N13 N3 N 0 1 N N N 25.004 -9.324 38.503 -0.980 -0.217 0.622 N13 GHX 22 GHX C12 C17 C 0 1 N N N 24.431 -10.429 38.940 -2.026 -0.095 -0.220 C12 GHX 23 GHX O14 O4 O 0 1 N N N 23.554 -11.044 38.330 -1.918 0.572 -1.230 O14 GHX 24 GHX O11 O5 O 0 1 N N N 24.902 -10.976 40.228 -3.190 -0.711 0.059 O11 GHX 25 GHX C10 C18 C 0 1 N N N 24.435 -12.288 40.615 -4.273 -0.535 -0.892 C10 GHX 26 GHX C1 C19 C 0 1 Y N N 23.246 -12.207 41.586 -5.487 -1.292 -0.416 C1 GHX 27 GHX C6 C20 C 0 1 Y N N 22.038 -11.637 41.213 -5.671 -2.609 -0.793 C6 GHX 28 GHX C5 C21 C 0 1 Y N N 20.949 -11.555 42.092 -6.784 -3.303 -0.357 C5 GHX 29 GHX C4 C22 C 0 1 Y N N 21.049 -12.045 43.389 -7.713 -2.680 0.456 C4 GHX 30 GHX C3 C23 C 0 1 Y N N 22.249 -12.645 43.769 -7.527 -1.363 0.834 C3 GHX 31 GHX C2 C24 C 0 1 Y N N 23.336 -12.719 42.885 -6.412 -0.671 0.401 C2 GHX 32 GHX H1 H1 H 0 1 N N N 22.240 -15.647 35.349 7.398 -1.757 -2.689 H1 GHX 33 GHX H2 H2 H 0 1 N N N 24.745 -15.466 34.987 5.093 -3.080 -2.639 H2 GHX 34 GHX H3 H3 H 0 1 N N N 24.403 -14.940 36.670 6.381 -3.760 -1.602 H3 GHX 35 GHX H4 H4 H 0 1 N N N 25.034 -13.248 34.238 3.950 -2.880 -0.593 H4 GHX 36 GHX H5 H5 H 0 1 N N N 25.207 -12.831 35.976 5.471 -2.812 0.358 H5 GHX 37 GHX H6 H6 H 0 1 N N N 23.051 -11.987 36.116 4.061 -0.595 -1.153 H6 GHX 38 GHX H7 H7 H 0 1 N N N 21.945 -11.237 34.014 5.912 -0.768 1.276 H7 GHX 39 GHX H8 H8 H 0 1 N N N 23.136 -12.180 33.056 5.254 0.758 0.641 H8 GHX 40 GHX H9 H9 H 0 1 N N N 24.923 -10.748 33.818 3.562 -1.616 1.540 H9 GHX 41 GHX H10 H10 H 0 1 N N N 22.592 -9.032 32.740 2.991 -0.114 3.472 H10 GHX 42 GHX H11 H11 H 0 1 N N N 23.701 -10.028 31.737 4.698 -0.616 3.464 H11 GHX 43 GHX H12 H12 H 0 1 N N N 24.576 -7.896 32.196 4.464 1.739 3.785 H12 GHX 44 GHX H13 H13 H 0 1 N N N 22.994 -8.972 35.261 2.867 0.950 0.321 H13 GHX 45 GHX H14 H14 H 0 1 N N N 23.515 -8.441 37.312 0.449 0.454 -0.760 H14 GHX 46 GHX H15 H15 H 0 1 N N N 26.471 -7.770 37.031 -0.015 1.898 1.888 H15 GHX 47 GHX H16 H16 H 0 1 N N N 25.187 -7.152 35.937 1.207 2.367 0.681 H16 GHX 48 GHX H17 H17 H 0 1 N N N 27.322 -6.050 38.186 0.542 3.291 -1.466 H17 GHX 49 GHX H18 H18 H 0 1 N N N 27.102 -4.080 39.623 -1.172 4.541 -2.716 H18 GHX 50 GHX H19 H19 H 0 1 N N N 24.871 -3.173 40.174 -3.491 4.611 -1.890 H19 GHX 51 GHX H20 H20 H 0 1 N N N 22.861 -4.223 39.189 -4.096 3.432 0.185 H20 GHX 52 GHX H21 H21 H 0 1 N N N 23.102 -6.177 37.660 -2.383 2.175 1.430 H21 GHX 53 GHX H22 H22 H 0 1 N N N 25.731 -8.891 39.036 -1.066 -0.749 1.428 H22 GHX 54 GHX H23 H23 H 0 1 N N N 24.122 -12.835 39.713 -4.515 0.524 -0.975 H23 GHX 55 GHX H24 H24 H 0 1 N N N 25.258 -12.829 41.104 -3.967 -0.915 -1.866 H24 GHX 56 GHX H25 H25 H 0 1 N N N 21.933 -11.243 40.213 -4.946 -3.096 -1.428 H25 GHX 57 GHX H26 H26 H 0 1 N N N 20.024 -11.107 41.759 -6.929 -4.332 -0.652 H26 GHX 58 GHX H27 H27 H 0 1 N N N 20.223 -11.964 44.080 -8.583 -3.222 0.796 H27 GHX 59 GHX H28 H28 H 0 1 N N N 22.343 -13.060 44.762 -8.253 -0.877 1.469 H28 GHX 60 GHX H29 H29 H 0 1 N N N 24.257 -13.179 43.212 -6.266 0.357 0.699 H29 GHX 61 # # 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 GHX C27 O28 SING N N 1 GHX C27 C26 SING N N 2 GHX C26 C29 SING N N 3 GHX C26 N24 SING N N 4 GHX C29 C30 SING N N 5 GHX O1 C34 DOUB N N 6 GHX C34 C30 SING N N 7 GHX C34 N33 SING N N 8 GHX N24 C23 SING N N 9 GHX C30 C31 SING N N 10 GHX C31 C32 SING N N 11 GHX N33 C32 SING N N 12 GHX O25 C23 DOUB N N 13 GHX C23 C15 SING N N 14 GHX C16 C15 SING N N 15 GHX C16 C17 SING N N 16 GHX C15 N13 SING N N 17 GHX C17 C18 DOUB Y N 18 GHX C17 C22 SING Y N 19 GHX C18 C19 SING Y N 20 GHX O14 C12 DOUB N N 21 GHX C22 C21 DOUB Y N 22 GHX N13 C12 SING N N 23 GHX C12 O11 SING N N 24 GHX C19 C20 DOUB Y N 25 GHX C21 C20 SING Y N 26 GHX O11 C10 SING N N 27 GHX C10 C1 SING N N 28 GHX C6 C1 DOUB Y N 29 GHX C6 C5 SING Y N 30 GHX C1 C2 SING Y N 31 GHX C5 C4 DOUB Y N 32 GHX C2 C3 DOUB Y N 33 GHX C4 C3 SING Y N 34 GHX N33 H1 SING N N 35 GHX C32 H2 SING N N 36 GHX C32 H3 SING N N 37 GHX C31 H4 SING N N 38 GHX C31 H5 SING N N 39 GHX C30 H6 SING N N 40 GHX C29 H7 SING N N 41 GHX C29 H8 SING N N 42 GHX C26 H9 SING N N 43 GHX C27 H10 SING N N 44 GHX C27 H11 SING N N 45 GHX O28 H12 SING N N 46 GHX N24 H13 SING N N 47 GHX C15 H14 SING N N 48 GHX C16 H15 SING N N 49 GHX C16 H16 SING N N 50 GHX C22 H17 SING N N 51 GHX C21 H18 SING N N 52 GHX C20 H19 SING N N 53 GHX C19 H20 SING N N 54 GHX C18 H21 SING N N 55 GHX N13 H22 SING N N 56 GHX C10 H23 SING N N 57 GHX C10 H24 SING N N 58 GHX C6 H25 SING N N 59 GHX C5 H26 SING N N 60 GHX C4 H27 SING N N 61 GHX C3 H28 SING N N 62 GHX C2 H29 SING N N 63 # # 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 GHX InChI InChI 1.03 "InChI=1S/C24H29N3O5/c28-15-20(14-19-11-12-25-22(19)29)26-23(30)21(13-17-7-3-1-4-8-17)27-24(31)32-16-18-9-5-2-6-10-18/h1-10,19-21,28H,11-16H2,(H,25,29)(H,26,30)(H,27,31)/t19-,20-,21-/m0/s1" GHX InChIKey InChI 1.03 SDSQZWABGUFEMG-ACRUOGEOSA-N GHX SMILES_CANONICAL CACTVS 3.385 "OC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3" GHX SMILES CACTVS 3.385 "OC[CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)OCc3ccccc3" GHX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C[C@@H](C(=O)N[C@@H](C[C@@H]2CCNC2=O)CO)NC(=O)OCc3ccccc3" GHX SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CC(C(=O)NC(CC2CCNC2=O)CO)NC(=O)OCc3ccccc3" # _pdbx_chem_comp_identifier.comp_id GHX _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(phenylmethyl) ~{N}-[(2~{S})-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-phenyl-propan-2-yl]carbamate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GHX "Create component" 2012-08-13 PDBJ GHX "Initial release" 2016-06-01 RCSB GHX "Modify descriptor" 2020-08-25 PDBJ GHX "Modify formula" 2020-08-25 PDBJ GHX "Modify name" 2020-08-25 PDBJ ##