data_UKV # _chem_comp.id UKV _chem_comp.name "(5Z)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H9 N O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-05-20 _chem_comp.pdbx_modified_date 2020-06-05 _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 251.325 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UKV _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 6X1Y _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 UKV CAA C1 C 0 1 N N N -30.375 459.252 -100.478 4.402 2.448 -0.350 CAA UKV 1 UKV CAD C2 C 0 1 N N N -28.499 455.624 -103.335 0.112 -1.900 -0.067 CAD UKV 2 UKV CAE C3 C 0 1 Y N N -30.727 454.538 -100.647 3.789 -1.489 0.553 CAE UKV 3 UKV CAF C4 C 0 1 Y N N -29.862 454.555 -101.732 2.539 -2.063 0.454 CAF UKV 4 UKV CAG C5 C 0 1 Y N N -31.093 455.727 -100.031 3.967 -0.153 0.245 CAG UKV 5 UKV CAH C6 C 0 1 Y N N -29.734 456.937 -101.603 1.630 0.059 -0.270 CAH UKV 6 UKV CAL C7 C 0 1 Y N N -29.364 455.750 -102.237 1.447 -1.293 0.041 CAL UKV 7 UKV CAM C8 C 0 1 Y N N -30.601 456.934 -100.512 2.891 0.621 -0.172 CAM UKV 8 UKV CAN C9 C 0 1 N N N -27.099 456.416 -105.025 -2.388 -1.513 -0.282 CAN UKV 9 UKV CAO C10 C 0 1 N N N -27.036 458.653 -105.067 -2.851 0.708 0.091 CAO UKV 10 UKV CAP C11 C 0 1 N N N -27.924 456.643 -103.997 -0.994 -1.116 -0.045 CAP UKV 11 UKV NAI N1 N 0 1 N N N -26.596 457.517 -105.616 -3.270 -0.530 -0.196 NAI UKV 12 UKV OAB O1 O 0 1 N N N -26.802 455.281 -105.393 -2.708 -2.657 -0.544 OAB UKV 13 UKV OAJ O2 O 0 1 N N N -30.971 458.092 -99.889 3.074 1.933 -0.474 OAJ UKV 14 UKV SAC S1 S 0 1 N N N -26.595 460.242 -105.583 -3.829 2.104 0.246 SAC UKV 15 UKV SAK S2 S 0 1 N N N -28.055 458.309 -103.833 -1.090 0.627 0.279 SAK UKV 16 UKV H1 H1 H 0 1 N N N -30.708 460.150 -99.937 4.742 2.333 0.679 H1 UKV 17 UKV H2 H2 H 0 1 N N N -29.280 459.172 -100.417 5.068 1.899 -1.016 H2 UKV 18 UKV H3 H3 H 0 1 N N N -30.679 459.325 -101.533 4.409 3.504 -0.620 H3 UKV 19 UKV H4 H4 H 0 1 N N N -28.277 454.624 -103.677 0.013 -2.971 -0.163 H4 UKV 20 UKV H6 H6 H 0 1 N N N -31.116 453.599 -100.282 4.630 -2.083 0.877 H6 UKV 21 UKV H7 H7 H 0 1 N N N -29.571 453.622 -102.192 2.403 -3.107 0.696 H7 UKV 22 UKV H8 H8 H 0 1 N N N -31.758 455.714 -99.180 4.948 0.292 0.328 H8 UKV 23 UKV H9 H9 H 0 1 N N N -29.341 457.876 -101.965 0.793 0.659 -0.595 H9 UKV 24 UKV H10 H10 H 0 1 N N N -25.959 457.487 -106.386 -4.213 -0.706 -0.339 H10 UKV 25 # # 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 UKV NAI CAO SING N N 1 UKV NAI CAN SING N N 2 UKV SAC CAO DOUB N N 3 UKV OAB CAN DOUB N N 4 UKV CAO SAK SING N N 5 UKV CAN CAP SING N N 6 UKV CAP SAK SING N N 7 UKV CAP CAD DOUB N Z 8 UKV CAD CAL SING N N 9 UKV CAL CAF DOUB Y N 10 UKV CAL CAH SING Y N 11 UKV CAF CAE SING Y N 12 UKV CAH CAM DOUB Y N 13 UKV CAE CAG DOUB Y N 14 UKV CAM CAG SING Y N 15 UKV CAM OAJ SING N N 16 UKV CAA OAJ SING N N 17 UKV CAA H1 SING N N 18 UKV CAA H2 SING N N 19 UKV CAA H3 SING N N 20 UKV CAD H4 SING N N 21 UKV CAE H6 SING N N 22 UKV CAF H7 SING N N 23 UKV CAG H8 SING N N 24 UKV CAH H9 SING N N 25 UKV NAI H10 SING N N 26 # # 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 UKV SMILES ACDLabs 12.01 "COc2cccc([C@H]=C1C(NC(S1)=S)=O)c2" UKV InChI InChI 1.03 "InChI=1S/C11H9NO2S2/c1-14-8-4-2-3-7(5-8)6-9-10(13)12-11(15)16-9/h2-6H,1H3,(H,12,13,15)/b9-6-" UKV InChIKey InChI 1.03 ZXBRDIMYFRPBGK-TWGQIWQCSA-N UKV SMILES_CANONICAL CACTVS 3.385 "COc1cccc(c1)/C=C/2SC(=S)NC/2=O" UKV SMILES CACTVS 3.385 "COc1cccc(c1)C=C2SC(=S)NC2=O" UKV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cccc(c1)/C=C\2/C(=O)NC(=S)S2" UKV SMILES "OpenEye OEToolkits" 2.0.7 "COc1cccc(c1)C=C2C(=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 UKV "SYSTEMATIC NAME" ACDLabs 12.01 "(5Z)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one" UKV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(5~{Z})-5-[(3-methoxyphenyl)methylidene]-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 UKV "Create component" 2020-05-20 RCSB UKV "Initial release" 2020-06-10 RCSB ##