data_7R1 # _chem_comp.id 7R1 _chem_comp.name "(5R)-5-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H13 N O3 S2" _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 283.367 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7R1 _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 5U0F _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 7R1 C7 C1 C 0 1 Y N N 18.694 4.491 13.479 -1.362 -1.039 -0.947 C7 7R1 1 7R1 C8 C2 C 0 1 Y N N 19.042 5.801 13.780 -2.594 -1.559 -0.597 C8 7R1 2 7R1 C12 C3 C 0 1 Y N N 16.908 6.124 14.798 -3.241 0.574 0.298 C12 7R1 3 7R1 C6 C4 C 0 1 Y N N 17.455 3.992 13.818 -1.066 0.283 -0.678 C6 7R1 4 7R1 C9 C5 C 0 1 Y N N 18.132 6.606 14.432 -3.536 -0.753 0.027 C9 7R1 5 7R1 C13 C6 C 0 1 Y N N 16.615 4.834 14.485 -2.004 1.093 -0.055 C13 7R1 6 7R1 C2 C7 C 0 1 N N N 16.528 0.400 14.628 2.544 1.440 -0.179 C2 7R1 7 7R1 C17 C8 C 0 1 N N N 15.634 1.034 16.569 3.435 -0.666 0.186 C17 7R1 8 7R1 C3 C9 C 0 1 N N R 17.270 1.697 14.752 1.224 0.771 0.137 C3 7R1 9 7R1 C11 C10 C 0 1 N N N 19.729 8.277 14.574 -4.983 -2.639 0.061 C11 7R1 10 7R1 C15 C11 C 0 1 N N N 15.080 4.520 13.455 -2.726 3.168 0.852 C15 7R1 11 7R1 C5 C12 C 0 1 N N N 16.954 2.601 13.567 0.278 0.847 -1.062 C5 7R1 12 7R1 N16 N1 N 0 1 N N N 15.665 0.093 15.615 3.583 0.624 -0.124 N16 7R1 13 7R1 O1 O1 O 0 1 N N N 16.727 -0.331 13.678 2.639 2.615 -0.462 O1 7R1 14 7R1 O10 O2 O 0 1 N N N 18.356 7.925 14.776 -4.747 -1.264 0.371 O10 7R1 15 7R1 O14 O3 O 0 1 N N N 15.422 4.323 14.802 -1.712 2.394 0.210 O14 7R1 16 7R1 S18 S1 S 0 1 N N N 14.731 0.989 17.952 4.687 -1.829 0.293 S18 7R1 17 7R1 S4 S2 S 0 1 N N N 16.753 2.353 16.338 1.709 -0.957 0.468 S4 7R1 18 7R1 H1 H1 H 0 1 N N N 19.404 3.854 12.972 -0.629 -1.669 -1.429 H1 7R1 19 7R1 H2 H2 H 0 1 N N N 20.014 6.185 13.507 -2.823 -2.593 -0.808 H2 7R1 20 7R1 H3 H3 H 0 1 N N N 16.196 6.747 15.319 -3.973 1.203 0.782 H3 7R1 21 7R1 H4 H4 H 0 1 N N N 18.353 1.517 14.815 0.766 1.220 1.018 H4 7R1 22 7R1 H5 H5 H 0 1 N N N 19.883 9.330 14.854 -4.897 -2.789 -1.015 H5 7R1 23 7R1 H6 H6 H 0 1 N N N 20.368 7.634 15.198 -4.247 -3.258 0.574 H6 7R1 24 7R1 H7 H7 H 0 1 N N N 19.991 8.137 13.515 -5.984 -2.919 0.387 H7 7R1 25 7R1 H8 H8 H 0 1 N N N 14.047 4.183 13.286 -3.618 3.190 0.227 H8 7R1 26 7R1 H9 H9 H 0 1 N N N 15.162 5.589 13.208 -2.969 2.721 1.816 H9 7R1 27 7R1 H10 H10 H 0 1 N N N 15.763 3.942 12.815 -2.365 4.185 1.005 H10 7R1 28 7R1 H11 H11 H 0 1 N N N 15.865 2.631 13.415 0.692 0.269 -1.889 H11 7R1 29 7R1 H12 H12 H 0 1 N N N 17.439 2.199 12.666 0.162 1.887 -1.368 H12 7R1 30 7R1 H13 H13 H 0 1 N N N 15.112 -0.740 15.634 4.470 0.969 -0.313 H13 7R1 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 7R1 C7 C8 DOUB Y N 1 7R1 C7 C6 SING Y N 2 7R1 C8 C9 SING Y N 3 7R1 C12 C9 DOUB Y N 4 7R1 C12 C13 SING Y N 5 7R1 C6 C13 DOUB Y N 6 7R1 C6 C5 SING N N 7 7R1 C9 O10 SING N N 8 7R1 C13 O14 SING N N 9 7R1 C2 C3 SING N N 10 7R1 C2 N16 SING N N 11 7R1 C2 O1 DOUB N N 12 7R1 C17 N16 SING N N 13 7R1 C17 S18 DOUB N N 14 7R1 C17 S4 SING N N 15 7R1 C3 C5 SING N N 16 7R1 C3 S4 SING N N 17 7R1 C11 O10 SING N N 18 7R1 C15 O14 SING N N 19 7R1 C7 H1 SING N N 20 7R1 C8 H2 SING N N 21 7R1 C12 H3 SING N N 22 7R1 C3 H4 SING N N 23 7R1 C11 H5 SING N N 24 7R1 C11 H6 SING N N 25 7R1 C11 H7 SING N N 26 7R1 C15 H8 SING N N 27 7R1 C15 H9 SING N N 28 7R1 C15 H10 SING N N 29 7R1 C5 H11 SING N N 30 7R1 C5 H12 SING N N 31 7R1 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 7R1 SMILES ACDLabs 12.01 "c1cc(cc(c1CC2C(NC(=S)S2)=O)OC)OC" 7R1 InChI InChI 1.03 "InChI=1S/C12H13NO3S2/c1-15-8-4-3-7(9(6-8)16-2)5-10-11(14)13-12(17)18-10/h3-4,6,10H,5H2,1-2H3,(H,13,14,17)/t10-/m1/s1" 7R1 InChIKey InChI 1.03 VFBHENTYUHYMTR-SNVBAGLBSA-N 7R1 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(C[C@H]2SC(=S)NC2=O)c(OC)c1" 7R1 SMILES CACTVS 3.385 "COc1ccc(C[CH]2SC(=S)NC2=O)c(OC)c1" 7R1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(c(c1)OC)C[C@@H]2C(=O)NC(=S)S2" 7R1 SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(c(c1)OC)CC2C(=O)NC(=S)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 7R1 "SYSTEMATIC NAME" ACDLabs 12.01 "(5R)-5-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one" 7R1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(5~{R})-5-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7R1 "Create component" 2016-11-30 RCSB 7R1 "Initial release" 2017-08-30 RCSB #