data_FBS # _chem_comp.id FBS _chem_comp.name 4-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 2001-04-13 _chem_comp.pdbx_modified_date 2018-04-18 _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 FBS _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 1IF4 _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 FBS C01 C01 C 0 1 Y N N -4.510 3.234 14.686 -2.645 -0.000 -0.021 C01 FBS 1 FBS C02 C02 C 0 1 Y N N -3.646 2.110 14.812 -1.952 -1.199 -0.002 C02 FBS 2 FBS C03 C03 C 0 1 Y N N -4.068 0.936 15.533 -0.570 -1.197 0.035 C03 FBS 3 FBS C04 C04 C 0 1 Y N N -5.393 0.865 16.155 0.120 0.000 0.054 C04 FBS 4 FBS C05 C05 C 0 1 Y N N -6.229 2.025 16.003 -0.570 1.198 0.036 C05 FBS 5 FBS C06 C06 C 0 1 Y N N -5.792 3.188 15.281 -1.952 1.199 -0.002 C06 FBS 6 FBS S07 S07 S 0 1 N N N -5.947 -0.407 16.994 1.881 0.000 0.102 S07 FBS 7 FBS O08 O08 O 0 1 N N N -5.372 -0.381 18.312 2.267 1.250 0.658 O08 FBS 8 FBS O09 O09 O 0 1 N N N -7.340 -0.303 17.142 2.267 -1.250 0.658 O09 FBS 9 FBS NP0 NP0 N 0 1 N N N -5.650 -1.714 16.331 2.415 -0.000 -1.465 NP0 FBS 10 FBS F11 F11 F 0 1 N N N -4.105 4.349 14.005 -3.995 -0.000 -0.063 F11 FBS 11 FBS HC2 HC2 H 0 1 N N N -2.664 2.137 14.363 -2.491 -2.135 -0.016 HC2 FBS 12 FBS HC3 HC3 H 0 1 N N N -3.397 0.094 15.616 -0.030 -2.132 0.050 HC3 FBS 13 FBS HC5 HC5 H 0 1 N N N -7.215 2.022 16.445 -0.030 2.132 0.051 HC5 FBS 14 FBS HC6 HC6 H 0 1 N N N -6.452 4.038 15.192 -2.491 2.134 -0.017 HC6 FBS 15 FBS HN01 HN01 H 0 0 N N N -6.012 -2.461 16.889 1.776 -0.000 -2.195 HN01 FBS 16 FBS HN02 HN02 H 0 0 N N N -6.078 -1.734 15.428 3.366 -0.000 -1.654 HN02 FBS 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 FBS C01 C02 DOUB Y N 1 FBS C01 C06 SING Y N 2 FBS C01 F11 SING N N 3 FBS C02 C03 SING Y N 4 FBS C02 HC2 SING N N 5 FBS C03 C04 DOUB Y N 6 FBS C03 HC3 SING N N 7 FBS C04 C05 SING Y N 8 FBS C04 S07 SING N N 9 FBS C05 C06 DOUB Y N 10 FBS C05 HC5 SING N N 11 FBS C06 HC6 SING N N 12 FBS S07 O08 DOUB N N 13 FBS S07 O09 DOUB N N 14 FBS S07 NP0 SING N N 15 FBS NP0 HN01 SING N N 16 FBS NP0 HN02 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 FBS SMILES ACDLabs 12.01 "c1(ccc(cc1)S(=O)(=O)N)F" FBS InChI InChI 1.03 "InChI=1S/C6H6FNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10)" FBS InChIKey InChI 1.03 LFLSATHZMYYIAQ-UHFFFAOYSA-N FBS SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(F)cc1" FBS SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(F)cc1" FBS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1F)S(=O)(=O)N" FBS SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1F)S(=O)(=O)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 FBS "SYSTEMATIC NAME" ACDLabs 12.01 4-fluorobenzene-1-sulfonamide FBS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 4-fluoranylbenzenesulfonamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FBS "Create component" 2001-04-13 RCSB FBS "Modify descriptor" 2011-06-04 RCSB FBS "Modify name" 2018-04-18 RCSB #