data_7QS # _chem_comp.id 7QS _chem_comp.name "(5R)-5-phenyl-1,3-thiazolidine-2,4-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H7 N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-30 _chem_comp.pdbx_modified_date 2017-08-25 _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 193.222 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7QS _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 5TYA _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 7QS C1 C1 C 0 1 Y N N -4.491 5.722 13.618 3.630 0.529 -0.636 C1 7QS 1 7QS C2 C2 C 0 1 Y N N -3.298 5.199 14.037 3.496 -0.100 0.588 C2 7QS 2 7QS C6 C3 C 0 1 Y N N -5.618 5.101 14.021 2.506 0.856 -1.372 C6 7QS 3 7QS C3 C4 C 0 1 Y N N -3.273 4.077 14.846 2.238 -0.401 1.076 C3 7QS 4 7QS C5 C5 C 0 1 Y N N -5.630 3.994 14.826 1.248 0.555 -0.884 C5 7QS 5 7QS C4 C6 C 0 1 Y N N -4.427 3.476 15.262 1.114 -0.074 0.340 C4 7QS 6 7QS C8 C7 C 0 1 N N N -4.833 1.004 15.467 -0.990 -1.328 -0.075 C8 7QS 7 7QS C11 C8 C 0 1 N N N -6.438 1.114 16.999 -2.507 0.414 -0.234 C11 7QS 8 7QS C7 C9 C 0 1 N N R -4.375 2.254 16.199 -0.257 -0.403 0.872 C7 7QS 9 7QS N10 N1 N 0 1 N N N -5.826 0.432 16.049 -2.103 -0.813 -0.569 N10 7QS 10 7QS O9 O1 O 0 1 N N N -4.239 0.601 14.467 -0.590 -2.437 -0.359 O9 7QS 11 7QS O12 O2 O 0 1 N N N -7.567 0.966 17.452 -3.510 0.973 -0.632 O12 7QS 12 7QS S13 S1 S 0 1 N N N -5.585 2.500 17.584 -1.314 1.084 0.895 S13 7QS 13 7QS H1 H1 H 0 1 N N N -4.529 6.599 12.989 4.612 0.768 -1.015 H1 7QS 14 7QS H2 H2 H 0 1 N N N -2.371 5.664 13.735 4.373 -0.356 1.162 H2 7QS 15 7QS H3 H3 H 0 1 N N N -6.565 5.500 13.690 2.611 1.348 -2.328 H3 7QS 16 7QS H4 H4 H 0 1 N N N -2.322 3.668 15.155 2.133 -0.893 2.032 H4 7QS 17 7QS H5 H5 H 0 1 N N N -6.564 3.534 15.115 0.370 0.811 -1.458 H5 7QS 18 7QS H6 H6 H 0 1 N N N -3.377 2.127 16.643 -0.187 -0.845 1.866 H6 7QS 19 7QS H7 H7 H 0 1 N N N -6.122 -0.488 15.794 -2.638 -1.338 -1.186 H7 7QS 20 # 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 7QS C1 C6 DOUB Y N 1 7QS C1 C2 SING Y N 2 7QS C6 C5 SING Y N 3 7QS C2 C3 DOUB Y N 4 7QS O9 C8 DOUB N N 5 7QS C5 C4 DOUB Y N 6 7QS C3 C4 SING Y N 7 7QS C4 C7 SING N N 8 7QS C8 N10 SING N N 9 7QS C8 C7 SING N N 10 7QS N10 C11 SING N N 11 7QS C7 S13 SING N N 12 7QS C11 O12 DOUB N N 13 7QS C11 S13 SING N N 14 7QS C1 H1 SING N N 15 7QS C2 H2 SING N N 16 7QS C6 H3 SING N N 17 7QS C3 H4 SING N N 18 7QS C5 H5 SING N N 19 7QS C7 H6 SING N N 20 7QS N10 H7 SING N N 21 # 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 7QS SMILES ACDLabs 12.01 "c1ccc(cc1)C2C(NC(=O)S2)=O" 7QS InChI InChI 1.03 "InChI=1S/C9H7NO2S/c11-8-7(13-9(12)10-8)6-4-2-1-3-5-6/h1-5,7H,(H,10,11,12)/t7-/m1/s1" 7QS InChIKey InChI 1.03 CJOPVUUYQFODBM-SSDOTTSWSA-N 7QS SMILES_CANONICAL CACTVS 3.385 "O=C1NC(=O)[C@H](S1)c2ccccc2" 7QS SMILES CACTVS 3.385 "O=C1NC(=O)[CH](S1)c2ccccc2" 7QS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)[C@@H]2C(=O)NC(=O)S2" 7QS SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C2C(=O)NC(=O)S2" # 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 7QS "SYSTEMATIC NAME" ACDLabs 12.01 "(5R)-5-phenyl-1,3-thiazolidine-2,4-dione" 7QS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(5~{R})-5-phenyl-1,3-thiazolidine-2,4-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 7QS "Create component" 2016-11-30 RCSB 7QS "Initial release" 2017-08-30 RCSB #