data_F16 # _chem_comp.id F16 _chem_comp.name "5-(3-HYDROXYPHENYL)ISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H7 N O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-05-04 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 225.221 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F16 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2CM8 _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 F16 C1 C1 C 0 1 N N N 46.462 15.434 3.940 -0.394 0.223 0.006 C1 F16 1 F16 C3 C3 C 0 1 N N N 47.668 16.183 3.716 -1.007 1.430 0.009 C3 F16 2 F16 C4 C4 C 0 1 N N N 47.832 17.077 4.851 -2.451 1.387 0.006 C4 F16 3 F16 N5 N5 N 0 1 N N N 46.843 17.034 5.871 -3.040 0.177 0.001 N5 F16 4 F16 S6 S6 S 0 1 N N N 45.624 15.850 5.468 -1.767 -0.910 -0.008 S6 F16 5 F16 O7 O7 O 0 1 N N N 44.034 16.507 5.185 -1.775 -1.542 -1.281 O7 F16 6 F16 O8 O8 O 0 1 N N N 45.645 14.468 6.418 -1.769 -1.555 1.258 O8 F16 7 F16 O9 O9 O 0 1 N N N 48.788 17.838 4.928 -3.112 2.409 0.007 O9 F16 8 F16 C10 C10 C 0 1 Y N N 45.965 14.412 3.023 1.047 -0.077 0.008 C10 F16 9 F16 C11 C11 C 0 1 Y N N 44.752 14.661 2.232 1.488 -1.404 0.005 C11 F16 10 F16 C12 C12 C 0 1 Y N N 44.248 13.625 1.313 2.839 -1.681 0.006 C12 F16 11 F16 C13 C13 C 0 1 Y N N 44.957 12.340 1.185 3.761 -0.650 0.011 C13 F16 12 F16 C14 C14 C 0 1 Y N N 46.170 12.093 1.976 3.334 0.672 0.015 C14 F16 13 F16 C15 C15 C 0 1 Y N N 46.678 13.125 2.895 1.981 0.963 0.019 C15 F16 14 F16 O1 O1 O 0 1 N N N 46.820 10.924 1.861 4.246 1.680 0.021 O1 F16 15 F16 H3 H3 H 0 1 N N N 48.328 16.098 2.865 -0.455 2.359 0.013 H3 F16 16 F16 H5 H5 H 0 1 N N N 46.845 17.598 6.697 -3.989 -0.021 -0.002 H5 F16 17 F16 H11 H11 H 0 1 N N N 44.230 15.602 2.324 0.771 -2.212 0.000 H11 F16 18 F16 H12 H12 H 0 1 N N N 43.356 13.808 0.732 3.179 -2.706 0.003 H12 F16 19 F16 H13 H13 H 0 1 N N N 44.586 11.582 0.511 4.818 -0.873 0.012 H13 F16 20 F16 H15 H15 H 0 1 N N N 47.571 12.941 3.475 1.648 1.990 0.022 H15 F16 21 F16 H1 H1 H 0 1 N N N 46.974 10.736 0.943 4.435 1.891 -0.904 H1 F16 22 # 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 F16 C1 C3 DOUB N N 1 F16 C1 S6 SING N N 2 F16 C1 C10 SING N N 3 F16 C3 C4 SING N N 4 F16 C3 H3 SING N N 5 F16 C4 N5 SING N N 6 F16 C4 O9 DOUB N N 7 F16 N5 S6 SING N N 8 F16 N5 H5 SING N N 9 F16 S6 O7 DOUB N N 10 F16 S6 O8 DOUB N N 11 F16 C10 C11 DOUB Y N 12 F16 C10 C15 SING Y N 13 F16 C11 C12 SING Y N 14 F16 C11 H11 SING N N 15 F16 C12 C13 DOUB Y N 16 F16 C12 H12 SING N N 17 F16 C13 C14 SING Y N 18 F16 C13 H13 SING N N 19 F16 C14 C15 DOUB Y N 20 F16 C14 O1 SING N N 21 F16 C15 H15 SING N N 22 F16 O1 H1 SING N N 23 # 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 F16 SMILES ACDLabs 10.04 "O=C2C=C(c1cccc(O)c1)S(=O)(=O)N2" F16 SMILES_CANONICAL CACTVS 3.341 "Oc1cccc(c1)C2=CC(=O)N[S]2(=O)=O" F16 SMILES CACTVS 3.341 "Oc1cccc(c1)C2=CC(=O)N[S]2(=O)=O" F16 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)O)C2=CC(=O)NS2(=O)=O" F16 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)O)C2=CC(=O)NS2(=O)=O" F16 InChI InChI 1.03 "InChI=1S/C9H7NO4S/c11-7-3-1-2-6(4-7)8-5-9(12)10-15(8,13)14/h1-5,11H,(H,10,12)" F16 InChIKey InChI 1.03 FJABEDRGNJSWCC-UHFFFAOYSA-N # 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 F16 "SYSTEMATIC NAME" ACDLabs 10.04 "5-(3-hydroxyphenyl)isothiazol-3(2H)-one 1,1-dioxide" F16 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-(3-hydroxyphenyl)-1,1-dioxo-1,2-thiazol-3-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 F16 "Create component" 2006-05-04 EBI F16 "Modify descriptor" 2011-06-04 RCSB #