data_1JF # _chem_comp.id 1JF _chem_comp.name "4-chloro-2-{[(2,4,5-trichlorophenyl)sulfonyl]amino}benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H7 Cl4 N O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-02-15 _chem_comp.pdbx_modified_date 2013-04-12 _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 415.076 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1JF _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 4J04 _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 1JF C1 C1 C 0 1 Y N N -29.752 -15.870 5.627 -0.868 -1.093 -0.525 C1 BI 1 1JF C2 C2 C 0 1 Y N N -28.895 -16.956 5.982 -1.285 -1.668 0.662 C2 BI 2 1JF C3 C3 C 0 1 Y N N -27.577 -16.691 6.476 -2.499 -1.308 1.217 C3 BI 3 1JF C4 C4 C 0 1 Y N N -27.103 -15.354 6.622 -3.297 -0.372 0.585 C4 BI 4 1JF C5 C5 C 0 1 Y N N -27.965 -14.261 6.267 -2.880 0.204 -0.603 C5 BI 5 1JF C6 C6 C 0 1 Y N N -29.273 -14.526 5.776 -1.665 -0.158 -1.157 C6 BI 6 1JF S7 S7 S 0 1 N N N -31.413 -16.052 4.992 0.682 -1.548 -1.228 S7 BI 7 1JF O8 O8 O 0 1 N N N -31.994 -14.757 4.676 0.705 -2.968 -1.266 O8 BI 8 1JF O9 O9 O 0 1 N N N -32.130 -16.832 5.989 0.853 -0.737 -2.382 O9 BI 9 1JF N10 N10 N 0 1 N N N -31.274 -17.000 3.599 1.859 -1.090 -0.157 N10 BI 10 1JF C11 C11 C 0 1 Y N N -30.343 -16.723 2.534 2.098 0.257 0.079 C11 BI 11 1JF C12 C12 C 0 1 Y N N -29.622 -17.759 1.841 3.406 0.713 0.310 C12 BI 12 1JF C13 C13 C 0 1 Y N N -28.712 -17.395 0.793 3.633 2.072 0.545 C13 BI 13 1JF C14 C14 C 0 1 Y N N -28.518 -16.032 0.438 2.576 2.954 0.549 C14 BI 14 1JF C15 C15 C 0 1 Y N N -29.235 -15.021 1.127 1.284 2.502 0.321 C15 BI 15 1JF C16 C16 C 0 1 Y N N -30.137 -15.358 2.160 1.044 1.163 0.081 C16 BI 16 1JF CL1 CL17 CL 0 0 N N N -29.304 -18.627 5.867 -0.282 -2.843 1.456 CL17 BI 17 1JF CL2 CL18 CL 0 0 N N N -25.484 -15.146 7.227 -4.822 0.081 1.281 CL18 BI 18 1JF CL3 CL19 CL 0 0 N N N -27.507 -12.600 6.401 -3.882 1.379 -1.397 CL19 BI 19 1JF C20 C20 C 0 1 N N N -29.782 -19.186 2.171 4.532 -0.236 0.305 C20 BI 20 1JF O21 O21 O 0 1 N N N -28.876 -19.976 2.375 5.786 0.206 0.527 O21 BI 21 1JF O22 O22 O 0 1 N N N -31.073 -19.547 2.229 4.331 -1.417 0.100 O22 BI 22 1JF CL4 CL23 CL 0 0 N N N -29.010 -13.370 0.712 -0.039 3.626 0.330 CL23 BI 23 1JF H1 H1 H 0 1 N N N -26.933 -17.516 6.742 -2.824 -1.758 2.144 H1 BI 24 1JF H2 H2 H 0 1 N N N -29.917 -13.701 5.511 -1.340 0.291 -2.084 H2 BI 25 1JF H3 H3 H 0 1 N N N -32.180 -16.998 3.176 2.382 -1.763 0.306 H3 BI 26 1JF H4 H4 H 0 1 N N N -28.168 -18.166 0.267 4.636 2.430 0.724 H4 BI 27 1JF H5 H5 H 0 1 N N N -27.829 -15.768 -0.351 2.753 4.004 0.731 H5 BI 28 1JF H6 H6 H 0 1 N N N -30.677 -14.576 2.673 0.036 0.818 -0.096 H6 BI 29 1JF H7 H7 H 0 1 N N N -29.239 -20.832 2.568 6.492 -0.454 0.514 H7 BI 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 1JF C14 C13 DOUB Y N 1 1JF C14 C15 SING Y N 2 1JF CL4 C15 SING N N 3 1JF C13 C12 SING Y N 4 1JF C15 C16 DOUB Y N 5 1JF C12 C20 SING N N 6 1JF C12 C11 DOUB Y N 7 1JF C16 C11 SING Y N 8 1JF C20 O22 DOUB N N 9 1JF C20 O21 SING N N 10 1JF C11 N10 SING N N 11 1JF N10 S7 SING N N 12 1JF O8 S7 DOUB N N 13 1JF S7 C1 SING N N 14 1JF S7 O9 DOUB N N 15 1JF C1 C6 DOUB Y N 16 1JF C1 C2 SING Y N 17 1JF C6 C5 SING Y N 18 1JF CL1 C2 SING N N 19 1JF C2 C3 DOUB Y N 20 1JF C5 CL3 SING N N 21 1JF C5 C4 DOUB Y N 22 1JF C3 C4 SING Y N 23 1JF C4 CL2 SING N N 24 1JF C3 H1 SING N N 25 1JF C6 H2 SING N N 26 1JF N10 H3 SING N N 27 1JF C13 H4 SING N N 28 1JF C14 H5 SING N N 29 1JF C16 H6 SING N N 30 1JF O21 H7 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 1JF SMILES ACDLabs 12.01 "Clc1cc(c(Cl)cc1Cl)S(=O)(=O)Nc2cc(Cl)ccc2C(=O)O" 1JF InChI InChI 1.03 "InChI=1S/C13H7Cl4NO4S/c14-6-1-2-7(13(19)20)11(3-6)18-23(21,22)12-5-9(16)8(15)4-10(12)17/h1-5,18H,(H,19,20)" 1JF InChIKey InChI 1.03 DBDDOCJSWVIZAN-UHFFFAOYSA-N 1JF SMILES_CANONICAL CACTVS 3.370 "OC(=O)c1ccc(Cl)cc1N[S](=O)(=O)c2cc(Cl)c(Cl)cc2Cl" 1JF SMILES CACTVS 3.370 "OC(=O)c1ccc(Cl)cc1N[S](=O)(=O)c2cc(Cl)c(Cl)cc2Cl" 1JF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1Cl)NS(=O)(=O)c2cc(c(cc2Cl)Cl)Cl)C(=O)O" 1JF SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1Cl)NS(=O)(=O)c2cc(c(cc2Cl)Cl)Cl)C(=O)O" # 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 1JF "SYSTEMATIC NAME" ACDLabs 12.01 "4-chloro-2-{[(2,4,5-trichlorophenyl)sulfonyl]amino}benzoic acid" 1JF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-chloranyl-2-[[2,4,5-tris(chloranyl)phenyl]sulfonylamino]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 1JF "Create component" 2013-02-15 RCSB 1JF "Initial release" 2013-04-17 RCSB #