data_KBH # _chem_comp.id KBH _chem_comp.name "4-(4-fluorophenyl)-3-fluorosulfonyl-benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H8 F2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-09 _chem_comp.pdbx_modified_date 2019-09-27 _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 298.262 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KBH _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 6RNU _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 KBH C1 C1 C 0 1 Y N N 35.618 12.830 -15.782 -2.938 -0.686 0.051 C1 KBH 1 KBH C2 C2 C 0 1 Y N N 35.189 12.057 -16.850 -2.281 -1.919 0.105 C2 KBH 2 KBH C3 C3 C 0 1 Y N N 33.853 12.026 -17.204 -0.906 -1.966 0.109 C3 KBH 3 KBH C7 C4 C 0 1 Y N N 29.393 11.334 -16.986 3.414 -0.211 1.045 C7 KBH 4 KBH C8 C5 C 0 1 Y N N 28.855 12.324 -17.772 4.083 -0.932 0.069 C8 KBH 5 KBH C9 C6 C 0 1 Y N N 29.560 13.421 -18.174 3.371 -1.605 -0.911 C9 KBH 6 KBH C10 C7 C 0 1 Y N N 30.869 13.548 -17.750 1.992 -1.560 -0.918 C10 KBH 7 KBH C11 C8 C 0 1 Y N N 33.333 13.522 -15.410 -0.821 0.448 -0.002 C11 KBH 8 KBH C12 C9 C 0 1 Y N N 34.677 13.550 -15.052 -2.196 0.497 -0.006 C12 KBH 9 KBH F F1 F 0 1 N N N 27.571 12.201 -18.177 5.433 -0.979 0.072 F KBH 10 KBH C6 C10 C 0 1 Y N N 30.713 11.459 -16.593 2.036 -0.160 1.046 C6 KBH 11 KBH C5 C11 C 0 1 Y N N 31.464 12.586 -16.934 1.315 -0.835 0.062 C5 KBH 12 KBH C4 C12 C 0 1 Y N N 32.879 12.731 -16.486 -0.167 -0.783 0.058 C4 KBH 13 KBH C C13 C 0 1 N N N 37.063 12.885 -15.415 -4.412 -0.634 0.046 C KBH 14 KBH O O1 O 0 1 N N N 37.322 13.627 -14.377 -5.127 -1.775 0.100 O KBH 15 KBH O1 O2 O 0 1 N N N 37.922 12.259 -16.036 -4.983 0.437 -0.007 O1 KBH 16 KBH S S1 S 0 1 N N N 32.256 14.504 -14.381 0.115 1.939 -0.073 S KBH 17 KBH O3 O3 O 0 1 N N N 31.042 14.797 -15.065 -0.596 2.818 -0.935 O3 KBH 18 KBH O2 O4 O 0 1 N N N 33.008 15.590 -13.852 0.449 2.268 1.268 O2 KBH 19 KBH H1 H1 H 0 1 N N N 35.905 11.474 -17.410 -2.853 -2.834 0.145 H1 KBH 20 KBH H2 H2 H 0 1 N N N 33.551 11.441 -18.060 -0.398 -2.918 0.152 H2 KBH 21 KBH H3 H3 H 0 1 N N N 28.802 10.482 -16.684 3.973 0.309 1.809 H3 KBH 22 KBH H4 H4 H 0 1 N N N 29.107 14.170 -18.807 3.896 -2.166 -1.670 H4 KBH 23 KBH H5 H5 H 0 1 N N N 31.443 14.410 -18.057 1.438 -2.085 -1.683 H5 KBH 24 KBH H6 H6 H 0 1 N N N 34.993 14.135 -14.201 -2.702 1.450 -0.052 H6 KBH 25 KBH H7 H7 H 0 1 N N N 31.171 10.672 -16.013 1.515 0.399 1.810 H7 KBH 26 KBH H8 H8 H 0 1 N N N 38.253 13.600 -14.192 -6.090 -1.691 0.095 H8 KBH 27 KBH F1 F2 F 0 1 N Y N 31.808 13.418 -13.153 1.501 1.597 -0.817 F1 KBH 28 # # 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 KBH F C8 SING N N 1 KBH C9 C8 DOUB Y N 2 KBH C9 C10 SING Y N 3 KBH C8 C7 SING Y N 4 KBH C10 C5 DOUB Y N 5 KBH C3 C2 DOUB Y N 6 KBH C3 C4 SING Y N 7 KBH C7 C6 DOUB Y N 8 KBH C5 C6 SING Y N 9 KBH C5 C4 SING N N 10 KBH C2 C1 SING Y N 11 KBH C4 C11 DOUB Y N 12 KBH O1 C DOUB N N 13 KBH C1 C SING N N 14 KBH C1 C12 DOUB Y N 15 KBH C O SING N N 16 KBH C11 C12 SING Y N 17 KBH C11 S SING N N 18 KBH O3 S DOUB N N 19 KBH S O2 DOUB N N 20 KBH C2 H1 SING N N 21 KBH C3 H2 SING N N 22 KBH C7 H3 SING N N 23 KBH C9 H4 SING N N 24 KBH C10 H5 SING N N 25 KBH C12 H6 SING N N 26 KBH C6 H7 SING N N 27 KBH O H8 SING N N 28 KBH S F1 SING N N 29 # # 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 KBH InChI InChI 1.03 "InChI=1S/C13H8F2O4S/c14-10-4-1-8(2-5-10)11-6-3-9(13(16)17)7-12(11)20(15,18)19/h1-7H,(H,16,17)" KBH InChIKey InChI 1.03 HNGNJNXHCQAHBJ-UHFFFAOYSA-N KBH SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccc(c2ccc(F)cc2)c(c1)[S](F)(=O)=O" KBH SMILES CACTVS 3.385 "OC(=O)c1ccc(c2ccc(F)cc2)c(c1)[S](F)(=O)=O" KBH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2ccc(cc2S(=O)(=O)F)C(=O)O)F" KBH SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2ccc(cc2S(=O)(=O)F)C(=O)O)F" # _pdbx_chem_comp_identifier.comp_id KBH _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "4-(4-fluorophenyl)-3-fluorosulfonyl-benzoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KBH "Create component" 2019-05-09 EBI KBH "Initial release" 2019-10-02 RCSB ##