data_CQ9 # _chem_comp.id CQ9 _chem_comp.name "(3~{R},3'~{S})-4-methyl-3'-phenyl-spiro[1~{H}-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H14 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-10 _chem_comp.pdbx_modified_date 2020-03-13 _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 294.305 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CQ9 _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 6K0F _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 CQ9 C1 C1 C 0 1 Y N N -22.580 -18.978 -5.810 -1.990 3.059 -0.123 C1 CQ9 1 CQ9 C2 C2 C 0 1 Y N N -23.342 -19.193 -4.667 -1.245 2.191 -0.884 C2 CQ9 2 CQ9 C3 C3 C 0 1 Y N N -24.482 -20.009 -4.649 -1.365 0.800 -0.713 C3 CQ9 3 CQ9 C4 C4 C 0 1 N N N -25.220 -20.210 -3.464 -0.524 -0.047 -1.567 C4 CQ9 4 CQ9 O5 O1 O 0 1 N N N -25.469 -19.275 -2.756 -0.393 0.278 -2.731 O5 CQ9 5 CQ9 N6 N1 N 0 1 N N N -25.897 -21.379 -3.149 0.108 -1.149 -1.154 N6 CQ9 6 CQ9 C7 C5 C 0 1 N N R -25.600 -22.682 -3.802 -0.082 -1.633 0.215 C7 CQ9 7 CQ9 C8 C6 C 0 1 N N S -25.104 -23.990 -3.309 0.812 -1.070 1.314 C8 CQ9 8 CQ9 C9 C7 C 0 1 Y N N -24.490 -24.386 -1.967 1.853 -0.053 0.922 C9 CQ9 9 CQ9 C10 C8 C 0 1 Y N N -23.597 -23.499 -1.389 1.615 1.293 1.127 C10 CQ9 10 CQ9 C11 C9 C 0 1 Y N N -23.035 -23.804 -0.165 2.570 2.226 0.767 C11 CQ9 11 CQ9 C12 C10 C 0 1 Y N N -23.386 -24.979 0.478 3.762 1.812 0.202 C12 CQ9 12 CQ9 C13 C11 C 0 1 Y N N -24.296 -25.849 -0.083 3.999 0.466 -0.003 C13 CQ9 13 CQ9 C14 C12 C 0 1 Y N N -24.859 -25.546 -1.320 3.047 -0.467 0.361 C14 CQ9 14 CQ9 C15 C13 C 0 1 N N N -26.085 -22.669 -5.130 -1.509 -1.973 0.556 C15 CQ9 15 CQ9 O16 O2 O 0 1 N N N -26.894 -23.482 -5.468 -1.797 -3.103 0.889 O16 CQ9 16 CQ9 N17 N2 N 0 1 N N N -26.002 -21.489 -5.891 -2.459 -1.038 0.494 N17 CQ9 17 CQ9 C18 C14 C 0 1 Y N N -24.867 -20.652 -5.852 -2.252 0.307 0.241 C18 CQ9 18 CQ9 C19 C15 C 0 1 Y N N -24.092 -20.425 -6.990 -3.000 1.208 1.008 C19 CQ9 19 CQ9 C20 C16 C 0 1 Y N N -22.938 -19.600 -7.048 -2.866 2.566 0.831 C20 CQ9 20 CQ9 C23 C17 C 0 1 N N N -26.459 -21.456 -1.785 0.991 -1.874 -2.071 C23 CQ9 21 CQ9 O35 O3 O 0 1 N N N -24.270 -22.899 -3.882 0.958 -2.401 0.812 O35 CQ9 22 CQ9 H11 H1 H 0 1 N N N -21.712 -18.337 -5.763 -1.891 4.125 -0.266 H11 CQ9 23 CQ9 H21 H2 H 0 1 N N N -23.042 -18.709 -3.750 -0.560 2.581 -1.622 H21 CQ9 24 CQ9 H36 H3 H 0 1 N N N -25.283 -24.837 -3.987 0.379 -0.946 2.307 H36 CQ9 25 CQ9 H101 H4 H 0 0 N N N -23.343 -22.577 -1.891 0.684 1.616 1.569 H101 CQ9 26 CQ9 H111 H5 H 0 0 N N N -22.325 -23.129 0.289 2.384 3.278 0.927 H111 CQ9 27 CQ9 H121 H6 H 0 0 N N N -22.940 -25.217 1.433 4.507 2.541 -0.080 H121 CQ9 28 CQ9 H131 H7 H 0 0 N N N -24.570 -26.758 0.432 4.930 0.143 -0.445 H131 CQ9 29 CQ9 H141 H8 H 0 0 N N N -25.579 -26.214 -1.769 3.234 -1.519 0.205 H141 CQ9 30 CQ9 H171 H9 H 0 0 N N N -26.771 -21.236 -6.478 -3.374 -1.326 0.639 H171 CQ9 31 CQ9 H191 H10 H 0 0 N N N -24.395 -20.918 -7.902 -3.687 0.832 1.751 H191 CQ9 32 CQ9 H201 H11 H 0 0 N N N -22.374 -19.453 -7.957 -3.450 3.248 1.431 H201 CQ9 33 CQ9 H231 H12 H 0 0 N N N -26.638 -20.440 -1.404 1.006 -1.368 -3.037 H231 CQ9 34 CQ9 H232 H13 H 0 0 N N N -27.409 -22.010 -1.811 2.000 -1.901 -1.659 H232 CQ9 35 CQ9 H233 H14 H 0 0 N N N -25.749 -21.976 -1.125 0.624 -2.892 -2.200 H233 CQ9 36 # # 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 CQ9 C20 C19 DOUB Y N 1 CQ9 C20 C1 SING Y N 2 CQ9 C19 C18 SING Y N 3 CQ9 N17 C18 SING N N 4 CQ9 N17 C15 SING N N 5 CQ9 C18 C3 DOUB Y N 6 CQ9 C1 C2 DOUB Y N 7 CQ9 O16 C15 DOUB N N 8 CQ9 C15 C7 SING N N 9 CQ9 C2 C3 SING Y N 10 CQ9 C3 C4 SING N N 11 CQ9 O35 C7 SING N N 12 CQ9 O35 C8 SING N N 13 CQ9 C7 C8 SING N N 14 CQ9 C7 N6 SING N N 15 CQ9 C4 N6 SING N N 16 CQ9 C4 O5 DOUB N N 17 CQ9 C8 C9 SING N N 18 CQ9 N6 C23 SING N N 19 CQ9 C9 C10 DOUB Y N 20 CQ9 C9 C14 SING Y N 21 CQ9 C10 C11 SING Y N 22 CQ9 C14 C13 DOUB Y N 23 CQ9 C11 C12 DOUB Y N 24 CQ9 C13 C12 SING Y N 25 CQ9 C1 H11 SING N N 26 CQ9 C2 H21 SING N N 27 CQ9 C8 H36 SING N N 28 CQ9 C10 H101 SING N N 29 CQ9 C11 H111 SING N N 30 CQ9 C12 H121 SING N N 31 CQ9 C13 H131 SING N N 32 CQ9 C14 H141 SING N N 33 CQ9 N17 H171 SING N N 34 CQ9 C19 H191 SING N N 35 CQ9 C20 H201 SING N N 36 CQ9 C23 H231 SING N N 37 CQ9 C23 H232 SING N N 38 CQ9 C23 H233 SING N N 39 # # 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 CQ9 InChI InChI 1.03 "InChI=1S/C17H14N2O3/c1-19-15(20)12-9-5-6-10-13(12)18-16(21)17(19)14(22-17)11-7-3-2-4-8-11/h2-10,14H,1H3,(H,18,21)/t14-,17+/m0/s1" CQ9 InChIKey InChI 1.03 APLKWZASYUZSBL-WMLDXEAASA-N CQ9 SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)c2ccccc2NC(=O)[C@@]13O[C@H]3c4ccccc4" CQ9 SMILES CACTVS 3.385 "CN1C(=O)c2ccccc2NC(=O)[C]13O[CH]3c4ccccc4" CQ9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1C(=O)c2ccccc2NC(=O)[C@]13[C@@H](O3)c4ccccc4" CQ9 SMILES "OpenEye OEToolkits" 2.0.7 "CN1C(=O)c2ccccc2NC(=O)C13C(O3)c4ccccc4" # _pdbx_chem_comp_identifier.comp_id CQ9 _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 "(3~{R},3'~{S})-4-methyl-3'-phenyl-spiro[1~{H}-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CQ9 "Create component" 2019-05-10 PDBJ CQ9 "Modify model coordinates code" 2019-06-21 PDBJ CQ9 "Initial release" 2020-03-18 RCSB ##