data_B4S # _chem_comp.id B4S _chem_comp.name "3'-fluoro-4'-(trifluoromethyl)biphenyl-4-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H9 F4 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 2014-01-16 _chem_comp.pdbx_modified_date 2015-01-16 _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 319.275 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B4S _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 3WPN _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 B4S O2 O2 O 0 1 N N N 6.994 11.627 37.417 -5.683 -1.218 -0.628 O2 B4S 1 B4S S S S 0 1 N N N 6.427 10.302 37.500 -5.251 0.019 -0.078 S B4S 2 B4S O1 O1 O 0 1 N N N 6.748 9.753 38.800 -5.611 1.280 -0.625 O1 B4S 3 B4S N N N 0 1 N N N 7.073 9.412 36.341 -5.757 0.031 1.499 N B4S 4 B4S C10 C10 C 0 1 Y N N 4.827 10.364 37.283 -3.490 -0.032 -0.061 C10 B4S 5 B4S C9 C9 C 0 1 Y N N 4.103 11.534 37.534 -2.836 -1.251 -0.056 C9 B4S 6 B4S C8 C8 C 0 1 Y N N 2.719 11.571 37.327 -1.457 -1.296 -0.042 C8 B4S 7 B4S C11 C11 C 0 1 Y N N 4.140 9.237 36.841 -2.767 1.147 -0.058 C11 B4S 8 B4S C12 C12 C 0 1 Y N N 2.761 9.265 36.640 -1.387 1.113 -0.046 C12 B4S 9 B4S C7 C7 C 0 1 Y N N 2.046 10.436 36.892 -0.723 -0.112 -0.034 C7 B4S 10 B4S C6 C6 C 0 1 Y N N 0.583 10.472 36.670 0.760 -0.155 -0.021 C6 B4S 11 B4S C13 C13 C 0 1 Y N N -0.002 11.651 36.174 1.494 1.030 -0.013 C13 B4S 12 B4S C1 C1 C 0 1 Y N N -1.369 11.620 35.956 2.875 0.984 -0.000 C1 B4S 13 B4S F1 F1 F 0 1 N N N -2.059 12.648 35.508 3.588 2.131 0.007 F1 B4S 14 B4S C5 C5 C 0 1 Y N N -0.181 9.310 36.919 1.424 -1.380 -0.009 C5 B4S 15 B4S C4 C4 C 0 1 Y N N -1.555 9.265 36.707 2.804 -1.415 0.004 C4 B4S 16 B4S C2 C2 C 0 1 Y N N -2.168 10.418 36.231 3.529 -0.238 0.006 C2 B4S 17 B4S C3 C3 C 0 1 N N N -3.635 10.575 35.968 5.035 -0.283 0.020 C3 B4S 18 B4S F2 F2 F 0 1 N N N -4.203 9.365 35.861 5.532 0.362 -1.117 F2 B4S 19 B4S F3 F3 F 0 1 N N N -3.744 11.249 34.817 5.510 0.362 1.167 F3 B4S 20 B4S F4 F4 F 0 1 N N N -4.133 11.330 36.987 5.462 -1.615 0.025 F4 B4S 21 B4S H1 H1 H 0 1 N N N 8.064 9.368 36.467 -5.105 0.011 2.217 H1 B4S 22 B4S H2 H2 H 0 1 N N N 6.691 8.489 36.378 -6.704 0.058 1.704 H2 B4S 23 B4S H3 H3 H 0 1 N N N 4.615 12.415 37.890 -3.406 -2.168 -0.062 H3 B4S 24 B4S H4 H4 H 0 1 N N N 2.172 12.485 37.506 -0.947 -2.249 -0.038 H4 B4S 25 B4S H5 H5 H 0 1 N N N 4.685 8.324 36.650 -3.283 2.096 -0.066 H5 B4S 26 B4S H6 H6 H 0 1 N N N 2.247 8.382 36.290 -0.823 2.034 -0.044 H6 B4S 27 B4S H7 H7 H 0 1 N N N 0.585 12.535 35.973 0.984 1.982 -0.018 H7 B4S 28 B4S H8 H8 H 0 1 N N N 0.319 8.426 37.287 0.860 -2.300 -0.010 H8 B4S 29 B4S H9 H9 H 0 1 N N N -2.124 8.368 36.905 3.319 -2.364 0.013 H9 B4S 30 # 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 B4S F3 C3 SING N N 1 B4S F1 C1 SING N N 2 B4S F2 C3 SING N N 3 B4S C1 C13 DOUB Y N 4 B4S C1 C2 SING Y N 5 B4S C3 C2 SING N N 6 B4S C3 F4 SING N N 7 B4S C13 C6 SING Y N 8 B4S C2 C4 DOUB Y N 9 B4S N S SING N N 10 B4S C12 C11 DOUB Y N 11 B4S C12 C7 SING Y N 12 B4S C6 C7 SING N N 13 B4S C6 C5 DOUB Y N 14 B4S C4 C5 SING Y N 15 B4S C11 C10 SING Y N 16 B4S C7 C8 DOUB Y N 17 B4S C10 S SING N N 18 B4S C10 C9 DOUB Y N 19 B4S C8 C9 SING Y N 20 B4S O2 S DOUB N N 21 B4S S O1 DOUB N N 22 B4S N H1 SING N N 23 B4S N H2 SING N N 24 B4S C9 H3 SING N N 25 B4S C8 H4 SING N N 26 B4S C11 H5 SING N N 27 B4S C12 H6 SING N N 28 B4S C13 H7 SING N N 29 B4S C5 H8 SING N N 30 B4S C4 H9 SING N N 31 # 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 B4S SMILES ACDLabs 12.01 "O=S(=O)(N)c2ccc(c1ccc(c(F)c1)C(F)(F)F)cc2" B4S InChI InChI 1.03 "InChI=1S/C13H9F4NO2S/c14-12-7-9(3-6-11(12)13(15,16)17)8-1-4-10(5-2-8)21(18,19)20/h1-7H,(H2,18,19,20)" B4S InChIKey InChI 1.03 UEPKMFLFRNDVAW-UHFFFAOYSA-N B4S SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)c2ccc(c(F)c2)C(F)(F)F" B4S SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)c2ccc(c(F)c2)C(F)(F)F" B4S SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1c2ccc(c(c2)F)C(F)(F)F)S(=O)(=O)N" B4S SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1c2ccc(c(c2)F)C(F)(F)F)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 B4S "SYSTEMATIC NAME" ACDLabs 12.01 "3'-fluoro-4'-(trifluoromethyl)biphenyl-4-sulfonamide" B4S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[3-fluoranyl-4-(trifluoromethyl)phenyl]benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B4S "Create component" 2014-01-16 PDBJ B4S "Initial release" 2015-01-21 RCSB #