data_FC5 # _chem_comp.id FC5 _chem_comp.name 6-hydroxy-2H-chromene-2-thione _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H6 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-10-07 _chem_comp.pdbx_modified_date 2015-10-09 _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 178.208 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FC5 _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 4WL4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 FC5 S1 S1 S 0 1 N N N -5.822 1.500 17.887 -3.719 -0.365 0.008 S1 FC5 1 FC5 CAF C1 C 0 1 N N N -5.488 2.650 16.789 -2.063 0.070 0.002 CAF FC5 2 FC5 CAI C2 C 0 1 N N N -6.447 3.493 16.216 -1.712 1.435 -0.001 CAI FC5 3 FC5 CAH C3 C 0 1 N N N -6.066 4.464 15.275 -0.403 1.795 -0.006 CAH FC5 4 FC5 CAN C4 C 0 1 Y N N -4.726 4.600 14.901 0.608 0.733 -0.008 CAN FC5 5 FC5 CAM C5 C 0 1 Y N N -4.310 5.556 13.970 1.972 1.038 -0.014 CAM FC5 6 FC5 OAK O1 O 0 1 N N N -4.181 2.811 16.393 -1.132 -0.899 0.005 OAK FC5 7 FC5 CAO C6 C 0 1 Y N N -3.790 3.754 15.475 0.188 -0.609 -0.005 CAO FC5 8 FC5 CAL C7 C 0 1 Y N N -2.450 3.872 15.136 1.135 -1.623 -0.007 CAL FC5 9 FC5 CAG C8 C 0 1 Y N N -2.034 4.820 14.212 2.479 -1.313 -0.012 CAG FC5 10 FC5 CAJ C9 C 0 1 Y N N -2.963 5.667 13.624 2.900 0.014 -0.016 CAJ FC5 11 FC5 OAD O2 O 0 1 N N N -2.545 6.598 12.717 4.228 0.303 -0.022 OAD FC5 12 FC5 HAI H1 H 0 1 N N N -7.485 3.397 16.499 -2.482 2.192 0.000 HAI FC5 13 FC5 HAH0 H2 H 0 0 N N N -6.813 5.110 14.838 -0.114 2.836 -0.009 HAH0 FC5 14 FC5 HAM H3 H 0 1 N N N -5.036 6.213 13.515 2.299 2.067 -0.017 HAM FC5 15 FC5 HAL H4 H 0 1 N N N -1.723 3.219 15.596 0.820 -2.656 -0.005 HAL FC5 16 FC5 HAG H5 H 0 1 N N N -0.989 4.899 13.951 3.211 -2.106 -0.013 HAG FC5 17 FC5 HOAD H6 H 0 0 N N N -1.604 6.531 12.604 4.616 0.388 0.860 HOAD FC5 18 # 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 FC5 OAD CAJ SING N N 1 FC5 CAJ CAM DOUB Y N 2 FC5 CAJ CAG SING Y N 3 FC5 CAM CAN SING Y N 4 FC5 CAG CAL DOUB Y N 5 FC5 CAN CAH SING N N 6 FC5 CAN CAO DOUB Y N 7 FC5 CAL CAO SING Y N 8 FC5 CAH CAI DOUB N N 9 FC5 CAO OAK SING N N 10 FC5 CAI CAF SING N N 11 FC5 OAK CAF SING N N 12 FC5 CAF S1 DOUB N N 13 FC5 CAI HAI SING N N 14 FC5 CAH HAH0 SING N N 15 FC5 CAM HAM SING N N 16 FC5 CAL HAL SING N N 17 FC5 CAG HAG SING N N 18 FC5 OAD HOAD SING N N 19 # 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 FC5 SMILES ACDLabs 12.01 "S=C2Oc1ccc(O)cc1C=C2" FC5 InChI InChI 1.03 "InChI=1S/C9H6O2S/c10-7-2-3-8-6(5-7)1-4-9(12)11-8/h1-5,10H" FC5 InChIKey InChI 1.03 FGHZVFOCIYABBE-UHFFFAOYSA-N FC5 SMILES_CANONICAL CACTVS 3.385 "Oc1ccc2OC(=S)C=Cc2c1" FC5 SMILES CACTVS 3.385 "Oc1ccc2OC(=S)C=Cc2c1" FC5 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc2c(cc1O)C=CC(=S)O2" FC5 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc2c(cc1O)C=CC(=S)O2" # 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 FC5 "SYSTEMATIC NAME" ACDLabs 12.01 6-hydroxy-2H-chromene-2-thione FC5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 6-oxidanylchromene-2-thione # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FC5 "Create component" 2014-10-07 EBI FC5 "Initial release" 2015-10-14 RCSB #