data_6EV # _chem_comp.id 6EV _chem_comp.name "5-methylidene-3-(methylsulfanyl)-2-benzothiophen-4(5H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H8 O S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-23 _chem_comp.pdbx_modified_date 2016-11-25 _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 208.300 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6EV _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 5IWD _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 6EV C10 C1 C 0 1 N N N 48.166 66.763 -9.688 3.620 1.577 0.002 C10 6EV 1 6EV C01 C2 C 0 1 N N N 52.494 64.348 -10.907 -3.681 0.904 0.007 C01 6EV 2 6EV S02 S1 S 0 1 N N N 51.987 62.849 -10.157 -1.982 1.527 -0.002 S02 6EV 3 6EV C03 C3 C 0 1 Y N N 51.284 63.173 -8.574 -1.097 0.004 -0.001 C03 6EV 4 6EV S04 S2 S 0 1 Y N N 51.918 62.645 -7.061 -1.841 -1.583 -0.001 S04 6EV 5 6EV C05 C4 C 0 1 Y N N 50.706 63.342 -6.058 -0.286 -2.386 0.000 C05 6EV 6 6EV C06 C5 C 0 1 Y N N 49.795 64.004 -6.920 0.737 -1.497 0.000 C06 6EV 7 6EV C07 C6 C 0 1 N N N 48.538 64.774 -6.420 2.187 -1.789 0.001 C07 6EV 8 6EV C08 C7 C 0 1 N N N 47.749 65.620 -7.467 3.099 -0.812 0.002 C08 6EV 9 6EV C09 C8 C 0 1 N N N 48.367 65.683 -8.825 2.689 0.599 0.001 C09 6EV 10 6EV C21 C9 C 0 1 N N N 49.222 64.559 -9.261 1.253 0.940 0.000 C21 6EV 11 6EV O22 O1 O 0 1 N N N 49.193 64.198 -10.430 0.898 2.106 -0.001 O22 6EV 12 6EV C23 C10 C 0 1 Y N N 50.108 63.903 -8.258 0.284 -0.108 -0.007 C23 6EV 13 6EV H1 H1 H 0 1 N N N 47.545 67.591 -9.381 4.670 1.324 0.003 H1 6EV 14 6EV H2 H2 H 0 1 N N N 48.632 66.769 -10.662 3.315 2.613 -0.003 H2 6EV 15 6EV H4 H4 H 0 1 N N N 52.931 64.135 -11.894 -3.842 0.299 0.899 H4 6EV 16 6EV H5 H5 H 0 1 N N N 51.624 65.011 -11.026 -4.376 1.744 0.007 H5 6EV 17 6EV H6 H6 H 0 1 N N N 53.245 64.840 -10.272 -3.849 0.294 -0.881 H6 6EV 18 6EV H7 H7 H 0 1 N N N 50.650 63.286 -4.981 -0.157 -3.459 0.001 H7 6EV 19 6EV H8 H8 H 0 1 N N N 48.224 64.725 -5.388 2.517 -2.818 0.002 H8 6EV 20 6EV H9 H9 H 0 1 N N N 46.824 66.123 -7.227 4.149 -1.062 0.003 H9 6EV 21 # 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 6EV C01 S02 SING N N 1 6EV O22 C21 DOUB N N 2 6EV S02 C03 SING N N 3 6EV C10 C09 DOUB N N 4 6EV C21 C09 SING N N 5 6EV C21 C23 SING N N 6 6EV C09 C08 SING N N 7 6EV C03 C23 DOUB Y N 8 6EV C03 S04 SING Y N 9 6EV C23 C06 SING Y N 10 6EV C08 C07 DOUB N N 11 6EV S04 C05 SING Y N 12 6EV C06 C07 SING N N 13 6EV C06 C05 DOUB Y N 14 6EV C10 H1 SING N N 15 6EV C10 H2 SING N N 16 6EV C01 H4 SING N N 17 6EV C01 H5 SING N N 18 6EV C01 H6 SING N N 19 6EV C05 H7 SING N N 20 6EV C07 H8 SING N N 21 6EV C08 H9 SING N N 22 # 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 6EV SMILES ACDLabs 12.01 "C=C2/C=Cc1csc(SC)c1C2=O" 6EV InChI InChI 1.03 "InChI=1S/C10H8OS2/c1-6-3-4-7-5-13-10(12-2)8(7)9(6)11/h3-5H,1H2,2H3" 6EV InChIKey InChI 1.03 BRJSKZMFXIHQOD-UHFFFAOYSA-N 6EV SMILES_CANONICAL CACTVS 3.385 "CSc1scc2C=CC(=C)C(=O)c12" 6EV SMILES CACTVS 3.385 "CSc1scc2C=CC(=C)C(=O)c12" 6EV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CSc1c2c(cs1)C=CC(=C)C2=O" 6EV SMILES "OpenEye OEToolkits" 2.0.4 "CSc1c2c(cs1)C=CC(=C)C2=O" # 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 6EV "SYSTEMATIC NAME" ACDLabs 12.01 "5-methylidene-3-(methylsulfanyl)-2-benzothiophen-4(5H)-one" 6EV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 5-methylidene-3-methylsulfanyl-2-benzothiophen-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 6EV "Create component" 2016-03-23 RCSB 6EV "Initial release" 2016-11-30 RCSB #