data_8U9 # _chem_comp.id 8U9 _chem_comp.name "4-[[4-[4-chloranyl-3-(trifluoromethyl)phenoxy]-3-cyano-phenyl]sulfamoyl]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H12 Cl F3 N2 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-26 _chem_comp.pdbx_modified_date 2018-07-20 _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 496.844 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8U9 _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 5YEA _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 8U9 C4 C1 C 0 1 Y N N -48.023 8.366 20.216 5.641 1.275 0.045 C4 8U9 1 8U9 C14 C2 C 0 1 Y N N -50.833 2.188 18.784 -2.845 -0.895 1.041 C14 8U9 2 8U9 C5 C3 C 0 1 Y N N -47.222 7.450 19.552 5.318 0.029 -0.452 C5 8U9 3 8U9 C6 C4 C 0 1 Y N N -45.878 7.364 19.881 4.064 -0.202 -0.989 C6 8U9 4 8U9 C11 C5 C 0 1 Y N N -48.480 2.410 19.175 -0.616 -1.506 1.328 C11 8U9 5 8U9 C7 C6 C 0 1 N N N -48.352 10.194 21.923 5.034 3.638 0.543 C7 8U9 6 8U9 C8 C7 C 0 1 Y N N -46.221 3.986 19.617 1.804 -2.282 0.203 C8 8U9 7 8U9 C9 C8 C 0 1 Y N N -47.148 3.789 20.624 0.736 -1.918 -0.610 C9 8U9 8 8U9 C10 C9 C 0 1 Y N N -48.278 3.018 20.405 -0.466 -1.533 -0.050 C10 8U9 9 8U9 C12 C10 C 0 1 Y N N -47.551 2.576 18.151 0.456 -1.871 2.154 C12 8U9 10 8U9 C13 C11 C 0 1 Y N N -46.411 3.372 18.373 1.669 -2.260 1.581 C13 8U9 11 8U9 N1 N1 N 0 1 N N N -45.072 4.794 19.858 3.019 -2.672 -0.373 N1 8U9 12 8U9 N2 N2 N 0 1 N N N -47.963 1.535 15.838 0.191 -1.825 4.708 N2 8U9 13 8U9 C3 C12 C 0 1 Y N N -47.491 9.193 21.196 4.697 2.303 0.007 C3 8U9 14 8U9 C1 C13 C 0 1 Y N N -45.337 8.175 20.862 3.125 0.813 -1.031 C1 8U9 15 8U9 C15 C14 C 0 1 Y N N -51.011 3.540 18.585 -3.425 -1.950 0.352 C15 8U9 16 8U9 C16 C15 C 0 1 Y N N -52.300 4.042 18.461 -4.493 -1.719 -0.492 C16 8U9 17 8U9 C17 C16 C 0 1 Y N N -53.394 3.194 18.548 -4.985 -0.435 -0.651 C17 8U9 18 8U9 C18 C17 C 0 1 Y N N -53.215 1.828 18.762 -4.408 0.619 0.034 C18 8U9 19 8U9 C19 C18 C 0 1 Y N N -51.916 1.343 18.885 -3.339 0.392 0.880 C19 8U9 20 8U9 C2 C19 C 0 1 Y N N -46.144 9.090 21.508 3.435 2.065 -0.541 C2 8U9 21 8U9 C20 C20 C 0 1 N N N -47.748 1.940 16.881 0.308 -1.845 3.578 C20 8U9 22 8U9 C21 C21 C 0 1 N N N -54.363 0.872 18.873 -4.945 2.016 -0.141 C21 8U9 23 8U9 F1 F1 F 0 1 N N N -55.061 0.775 17.749 -4.841 2.390 -1.485 F1 8U9 24 8U9 F2 F2 F 0 1 N N N -55.237 1.206 19.824 -6.288 2.052 0.251 F2 8U9 25 8U9 F3 F3 F 0 1 N N N -53.954 -0.359 19.163 -4.205 2.903 0.648 F3 8U9 26 8U9 O1 O1 O 0 1 N N N -49.559 10.247 21.638 6.132 3.843 1.018 O1 8U9 27 8U9 O2 O2 O 0 1 N N N -47.799 10.923 22.769 4.121 4.629 0.504 O2 8U9 28 8U9 O3 O3 O 0 1 N N N -43.483 6.572 19.305 2.610 -1.601 -2.559 O3 8U9 29 8U9 O4 O4 O 0 1 N N N -45.304 6.032 17.726 4.894 -2.418 -1.957 O4 8U9 30 8U9 O5 O5 O 0 1 N N N -49.580 1.602 18.923 -1.797 -1.121 1.876 O5 8U9 31 8U9 S1 S1 S 0 1 N N N -44.846 6.200 19.070 3.661 -1.796 -1.623 S1 8U9 32 8U9 CL1 CL1 CL 0 0 N N N -54.988 3.896 18.389 -6.328 -0.147 -1.714 CL1 8U9 33 8U9 H1 H1 H 0 1 N N N -49.072 8.437 19.968 6.618 1.452 0.468 H1 8U9 34 8U9 H2 H2 H 0 1 N N N -47.640 6.811 18.788 6.047 -0.768 -0.424 H2 8U9 35 8U9 H3 H3 H 0 1 N N N -46.989 4.241 21.592 0.847 -1.937 -1.684 H3 8U9 36 8U9 H4 H4 H 0 1 N N N -49.004 2.890 21.194 -1.291 -1.252 -0.687 H4 8U9 37 8U9 H5 H5 H 0 1 N N N -45.685 3.509 17.585 2.499 -2.543 2.211 H5 8U9 38 8U9 H6 H6 H 0 1 N N N -44.277 4.224 19.652 3.484 -3.455 -0.041 H6 8U9 39 8U9 H7 H7 H 0 1 N N N -44.292 8.093 21.121 2.148 0.627 -1.452 H7 8U9 40 8U9 H8 H8 H 0 1 N N N -50.159 4.201 18.526 -3.041 -2.952 0.476 H8 8U9 41 8U9 H9 H9 H 0 1 N N N -52.451 5.099 18.296 -4.945 -2.540 -1.029 H9 8U9 42 8U9 H10 H10 H 0 1 N N N -51.755 0.290 19.062 -2.892 1.214 1.419 H10 8U9 43 8U9 H11 H11 H 0 1 N N N -45.721 9.733 22.265 2.701 2.856 -0.573 H11 8U9 44 8U9 H12 H12 H 0 1 N N N -48.441 11.511 23.149 4.387 5.485 0.867 H12 8U9 45 # 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 8U9 N2 C20 TRIP N N 1 8U9 C20 C12 SING N N 2 8U9 O4 S1 DOUB N N 3 8U9 F1 C21 SING N N 4 8U9 C12 C13 DOUB Y N 5 8U9 C12 C11 SING Y N 6 8U9 C13 C8 SING Y N 7 8U9 CL1 C17 SING N N 8 8U9 C16 C17 DOUB Y N 9 8U9 C16 C15 SING Y N 10 8U9 C17 C18 SING Y N 11 8U9 C15 C14 DOUB Y N 12 8U9 C18 C21 SING N N 13 8U9 C18 C19 DOUB Y N 14 8U9 C14 C19 SING Y N 15 8U9 C14 O5 SING N N 16 8U9 C21 F3 SING N N 17 8U9 C21 F2 SING N N 18 8U9 O5 C11 SING N N 19 8U9 S1 O3 DOUB N N 20 8U9 S1 N1 SING N N 21 8U9 S1 C6 SING N N 22 8U9 C11 C10 DOUB Y N 23 8U9 C5 C6 DOUB Y N 24 8U9 C5 C4 SING Y N 25 8U9 C8 N1 SING N N 26 8U9 C8 C9 DOUB Y N 27 8U9 C6 C1 SING Y N 28 8U9 C4 C3 DOUB Y N 29 8U9 C10 C9 SING Y N 30 8U9 C1 C2 DOUB Y N 31 8U9 C3 C2 SING Y N 32 8U9 C3 C7 SING N N 33 8U9 O1 C7 DOUB N N 34 8U9 C7 O2 SING N N 35 8U9 C4 H1 SING N N 36 8U9 C5 H2 SING N N 37 8U9 C9 H3 SING N N 38 8U9 C10 H4 SING N N 39 8U9 C13 H5 SING N N 40 8U9 N1 H6 SING N N 41 8U9 C1 H7 SING N N 42 8U9 C15 H8 SING N N 43 8U9 C16 H9 SING N N 44 8U9 C19 H10 SING N N 45 8U9 C2 H11 SING N N 46 8U9 O2 H12 SING N N 47 # 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 8U9 InChI InChI 1.03 "InChI=1S/C21H12ClF3N2O5S/c22-18-7-4-15(10-17(18)21(23,24)25)32-19-8-3-14(9-13(19)11-26)27-33(30,31)16-5-1-12(2-6-16)20(28)29/h1-10,27H,(H,28,29)" 8U9 InChIKey InChI 1.03 DJDKMQCYTRHYFU-UHFFFAOYSA-N 8U9 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccc(cc1)[S](=O)(=O)Nc2ccc(Oc3ccc(Cl)c(c3)C(F)(F)F)c(c2)C#N" 8U9 SMILES CACTVS 3.385 "OC(=O)c1ccc(cc1)[S](=O)(=O)Nc2ccc(Oc3ccc(Cl)c(c3)C(F)(F)F)c(c2)C#N" 8U9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C(=O)O)S(=O)(=O)Nc2ccc(c(c2)C#N)Oc3ccc(c(c3)C(F)(F)F)Cl" 8U9 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C(=O)O)S(=O)(=O)Nc2ccc(c(c2)C#N)Oc3ccc(c(c3)C(F)(F)F)Cl" # 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 8U9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[[4-[4-chloranyl-3-(trifluoromethyl)phenoxy]-3-cyano-phenyl]sulfamoyl]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 8U9 "Create component" 2017-09-26 PDBJ 8U9 "Initial release" 2018-07-25 RCSB #