data_FBW # _chem_comp.id FBW _chem_comp.name 3-fluorobenzenesulfonamide _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H6 F N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-04-01 _chem_comp.pdbx_modified_date 2011-06-04 _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 175.181 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FBW _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 2WEO _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 FBW C1 C1 C 0 1 Y N N 4.098 -6.142 14.440 -2.655 0.877 -0.050 C1 FBW 1 FBW C2 C2 C 0 1 Y N N 5.449 -6.139 14.774 -2.257 -0.449 -0.012 C2 FBW 2 FBW C3 C3 C 0 1 Y N N 6.013 -5.062 15.478 -0.910 -0.765 0.036 C3 FBW 3 FBW C4 C4 C 0 1 Y N N 5.244 -3.949 15.865 0.036 0.243 0.047 C4 FBW 4 FBW C5 C5 C 0 1 Y N N 3.875 -3.982 15.505 -0.363 1.566 0.010 C5 FBW 5 FBW C6 C6 C 0 1 Y N N 3.317 -5.057 14.797 -1.708 1.883 -0.039 C6 FBW 6 FBW S S S 0 1 N N N 5.915 -2.688 16.720 1.750 -0.159 0.109 S FBW 7 FBW N2 N2 N 0 1 N N N 5.385 -1.309 16.096 2.277 -0.301 -1.455 N2 FBW 8 FBW O1 O1 O 0 1 N N N 5.389 -2.842 18.040 2.409 0.976 0.653 O1 FBW 9 FBW O2 O2 O 0 1 N N N 7.349 -2.807 16.585 1.837 -1.457 0.681 O2 FBW 10 FBW F F F 0 1 N N N 6.238 -7.195 14.432 -3.183 -1.433 -0.022 F FBW 11 FBW H1 H1 H 0 1 N N N 3.666 -6.978 13.910 -3.706 1.125 -0.092 H1 FBW 12 FBW H6 H6 H 0 1 N N N 2.271 -5.038 14.529 -2.018 2.917 -0.068 H6 FBW 13 FBW H3 H3 H 0 1 N N N 7.063 -5.089 15.728 -0.599 -1.798 0.066 H3 FBW 14 FBW H5 H5 H 0 1 N N N 3.241 -3.154 15.784 0.377 2.353 0.019 H5 FBW 15 FBW H21N H21N H 0 0 N N N 5.275 -0.633 16.825 1.658 -0.164 -2.189 H21N FBW 16 FBW H22N H22N H 0 0 N N N 6.046 -0.971 15.426 3.204 -0.521 -1.636 H22N FBW 17 # 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 FBW C1 C2 SING Y N 1 FBW C1 C6 DOUB Y N 2 FBW C2 C3 DOUB Y N 3 FBW C2 F SING N N 4 FBW C3 C4 SING Y N 5 FBW C4 C5 DOUB Y N 6 FBW C4 S SING N N 7 FBW C5 C6 SING Y N 8 FBW S N2 SING N N 9 FBW S O1 DOUB N N 10 FBW S O2 DOUB N N 11 FBW C1 H1 SING N N 12 FBW C6 H6 SING N N 13 FBW C3 H3 SING N N 14 FBW C5 H5 SING N N 15 FBW N2 H21N SING N N 16 FBW N2 H22N SING N N 17 # 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 FBW SMILES ACDLabs 10.04 "O=S(=O)(c1cc(F)ccc1)N" FBW SMILES_CANONICAL CACTVS 3.352 "N[S](=O)(=O)c1cccc(F)c1" FBW SMILES CACTVS 3.352 "N[S](=O)(=O)c1cccc(F)c1" FBW SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1cc(cc(c1)S(=O)(=O)N)F" FBW SMILES "OpenEye OEToolkits" 1.6.1 "c1cc(cc(c1)S(=O)(=O)N)F" FBW InChI InChI 1.03 "InChI=1S/C6H6FNO2S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,(H2,8,9,10)" FBW InChIKey InChI 1.03 CRINBBOGNYCAOV-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 FBW "SYSTEMATIC NAME" ACDLabs 10.04 3-fluorobenzenesulfonamide FBW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 3-fluorobenzenesulfonamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FBW "Create component" 2009-04-01 EBI FBW "Modify aromatic_flag" 2011-06-04 RCSB FBW "Modify descriptor" 2011-06-04 RCSB #