data_SMV # _chem_comp.id SMV _chem_comp.name thiophene-2-carbothioamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H5 N S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-11 _chem_comp.pdbx_modified_date 2020-07-17 _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 143.230 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SMV _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 5R8Y _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 SMV C4 C1 C 0 1 Y N N 51.140 117.020 32.097 2.623 -0.270 0.092 C4 SMV 1 SMV N N1 N 0 1 N N N 52.556 113.287 29.454 -1.573 1.622 -0.546 N SMV 2 SMV C C2 C 0 1 N N N 51.714 114.343 29.403 -1.246 0.377 -0.148 C SMV 3 SMV C1 C3 C 0 1 Y N N 51.691 115.248 30.538 0.159 -0.033 -0.108 C1 SMV 4 SMV C2 C4 C 0 1 Y N N 52.536 115.231 31.623 0.629 -1.283 -0.399 C2 SMV 5 SMV C3 C5 C 0 1 Y N N 52.210 116.272 32.537 1.995 -1.392 -0.276 C3 SMV 6 SMV S S1 S 0 1 N N N 50.751 114.588 28.106 -2.473 -0.726 0.309 S SMV 7 SMV S1 S2 S 0 1 Y N N 50.533 116.497 30.627 1.513 1.006 0.316 S1 SMV 8 SMV H1 H1 H 0 1 N N N 50.734 117.858 32.644 3.690 -0.184 0.233 H1 SMV 9 SMV H2 H2 H 0 1 N N N 52.596 112.642 28.691 -0.878 2.247 -0.805 H2 SMV 10 SMV H3 H3 H 0 1 N N N 53.139 113.151 30.255 -2.504 1.894 -0.573 H3 SMV 11 SMV H4 H4 H 0 1 N N N 53.339 114.523 31.763 -0.008 -2.104 -0.692 H4 SMV 12 SMV H5 H5 H 0 1 N N N 52.737 116.453 33.462 2.522 -2.316 -0.465 H5 SMV 13 # # 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 SMV S C DOUB N N 1 SMV C N SING N N 2 SMV C C1 SING N N 3 SMV C1 S1 SING Y N 4 SMV C1 C2 DOUB Y N 5 SMV S1 C4 SING Y N 6 SMV C2 C3 SING Y N 7 SMV C4 C3 DOUB Y N 8 SMV C4 H1 SING N N 9 SMV N H2 SING N N 10 SMV N H3 SING N N 11 SMV C2 H4 SING N N 12 SMV C3 H5 SING N N 13 # # 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 SMV InChI InChI 1.03 "InChI=1S/C5H5NS2/c6-5(7)4-2-1-3-8-4/h1-3H,(H2,6,7)" SMV InChIKey InChI 1.03 HDXYHAPUCGQOBX-UHFFFAOYSA-N SMV SMILES_CANONICAL CACTVS 3.385 "NC(=S)c1sccc1" SMV SMILES CACTVS 3.385 "NC(=S)c1sccc1" SMV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(sc1)C(=S)N" SMV SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(sc1)C(=S)N" # _pdbx_chem_comp_identifier.comp_id SMV _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier thiophene-2-carbothioamide # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SMV "Create component" 2020-03-11 RCSB SMV "Initial release" 2020-07-22 RCSB ##