data_7QY # _chem_comp.id 7QY _chem_comp.name "(5R)-5-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H13 N O4 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 267.301 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7QY _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 5U0G _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 7QY C7 C1 C 0 1 Y N N -4.976 5.355 15.065 -1.171 1.066 0.913 C7 7QY 1 7QY C8 C2 C 0 1 Y N N -4.498 6.606 15.360 -2.457 1.438 0.567 C8 7QY 2 7QY C12 C3 C 0 1 Y N N -2.527 6.197 14.103 -2.875 -0.776 -0.263 C12 7QY 3 7QY C6 C4 C 0 1 Y N N -4.237 4.485 14.290 -0.733 -0.221 0.669 C6 7QY 4 7QY C9 C5 C 0 1 Y N N -3.279 7.042 14.884 -3.312 0.517 -0.022 C9 7QY 5 7QY C13 C6 C 0 1 Y N N -3.011 4.914 13.815 -1.582 -1.144 0.075 C13 7QY 6 7QY C2 C7 C 0 1 N N N -4.773 0.739 14.881 2.978 -0.981 0.148 C2 7QY 7 7QY C17 C8 C 0 1 N N N -5.807 1.036 16.796 3.626 1.202 -0.275 C17 7QY 8 7QY C3 C9 C 0 1 N N R -4.288 2.150 15.133 1.589 -0.469 -0.166 C3 7QY 9 7QY C11 C10 C 0 1 N N N -1.614 8.767 14.774 -4.960 2.230 -0.076 C11 7QY 10 7QY C15 C11 C 0 1 N N N -1.138 4.577 12.401 -2.085 -3.313 -0.758 C15 7QY 11 7QY C5 C12 C 0 1 N N N -4.840 3.121 14.054 0.669 -0.623 1.048 C5 7QY 12 7QY N16 N1 N 0 1 N N N -5.569 0.198 15.815 3.919 -0.056 0.061 N16 7QY 13 7QY O1 O1 O 0 1 N N N -4.436 0.173 13.863 3.206 -2.131 0.455 O1 7QY 14 7QY O18 O2 O 0 1 N N N -6.556 0.879 17.714 4.416 2.119 -0.380 O18 7QY 15 7QY O10 O3 O 0 1 N N N -2.912 8.354 15.248 -4.578 0.881 -0.353 O10 7QY 16 7QY O14 O4 O 0 1 N N N -2.302 4.010 13.036 -1.152 -2.411 -0.160 O14 7QY 17 7QY S4 S1 S 0 1 N N N -4.865 2.480 16.811 1.875 1.293 -0.540 S4 7QY 18 7QY H1 H1 H 0 1 N N N -5.940 5.048 15.443 -0.508 1.785 1.371 H1 7QY 19 7QY H2 H2 H 0 1 N N N -5.089 7.265 15.979 -2.796 2.446 0.755 H2 7QY 20 7QY H3 H3 H 0 1 N N N -1.572 6.519 13.715 -3.542 -1.497 -0.714 H3 7QY 21 7QY H4 H4 H 0 1 N N N -3.189 2.187 15.152 1.175 -0.985 -1.032 H4 7QY 22 7QY H5 H5 H 0 1 N N N -1.413 9.797 15.103 -4.871 2.420 0.993 H5 7QY 23 7QY H6 H6 H 0 1 N N N -0.844 8.095 15.182 -4.308 2.911 -0.622 H6 7QY 24 7QY H7 H7 H 0 1 N N N -1.594 8.723 13.675 -5.992 2.387 -0.388 H7 7QY 25 7QY H8 H8 H 0 1 N N N -0.632 3.804 11.805 -2.957 -3.415 -0.113 H8 7QY 26 7QY H9 H9 H 0 1 N N N -1.445 5.404 11.744 -2.394 -2.924 -1.728 H9 7QY 27 7QY H10 H10 H 0 1 N N N -0.449 4.956 13.170 -1.615 -4.287 -0.891 H10 7QY 28 7QY H11 H11 H 0 1 N N N -5.936 3.180 14.132 1.025 0.017 1.856 H11 7QY 29 7QY H12 H12 H 0 1 N N N -4.563 2.760 13.052 0.673 -1.661 1.378 H12 7QY 30 7QY H13 H13 H 0 1 N N N -5.936 -0.731 15.769 4.841 -0.296 0.246 H13 7QY 31 # 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 7QY C15 O14 SING N N 1 7QY O14 C13 SING N N 2 7QY C13 C12 DOUB Y N 3 7QY C13 C6 SING Y N 4 7QY O1 C2 DOUB N N 5 7QY C5 C6 SING N N 6 7QY C5 C3 SING N N 7 7QY C12 C9 SING Y N 8 7QY C6 C7 DOUB Y N 9 7QY C11 O10 SING N N 10 7QY C2 C3 SING N N 11 7QY C2 N16 SING N N 12 7QY C9 O10 SING N N 13 7QY C9 C8 DOUB Y N 14 7QY C7 C8 SING Y N 15 7QY C3 S4 SING N N 16 7QY N16 C17 SING N N 17 7QY C17 S4 SING N N 18 7QY C17 O18 DOUB N N 19 7QY C7 H1 SING N N 20 7QY C8 H2 SING N N 21 7QY C12 H3 SING N N 22 7QY C3 H4 SING N N 23 7QY C11 H5 SING N N 24 7QY C11 H6 SING N N 25 7QY C11 H7 SING N N 26 7QY C15 H8 SING N N 27 7QY C15 H9 SING N N 28 7QY C15 H10 SING N N 29 7QY C5 H11 SING N N 30 7QY C5 H12 SING N N 31 7QY N16 H13 SING N N 32 # 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 7QY SMILES ACDLabs 12.01 "c1cc(cc(c1CC2C(NC(S2)=O)=O)OC)OC" 7QY InChI InChI 1.03 "InChI=1S/C12H13NO4S/c1-16-8-4-3-7(9(6-8)17-2)5-10-11(14)13-12(15)18-10/h3-4,6,10H,5H2,1-2H3,(H,13,14,15)/t10-/m1/s1" 7QY InChIKey InChI 1.03 KGQRHOMYUSKNBZ-SNVBAGLBSA-N 7QY SMILES_CANONICAL CACTVS 3.385 "COc1ccc(C[C@H]2SC(=O)NC2=O)c(OC)c1" 7QY SMILES CACTVS 3.385 "COc1ccc(C[CH]2SC(=O)NC2=O)c(OC)c1" 7QY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(c(c1)OC)C[C@@H]2C(=O)NC(=O)S2" 7QY SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(c(c1)OC)CC2C(=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 7QY "SYSTEMATIC NAME" ACDLabs 12.01 "(5R)-5-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione" 7QY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(5~{R})-5-[(2,4-dimethoxyphenyl)methyl]-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 7QY "Create component" 2016-11-30 RCSB 7QY "Initial release" 2017-08-30 RCSB #