data_1JG # _chem_comp.id 1JG _chem_comp.name "2-{[(5-bromothiophen-2-yl)sulfonyl]amino}-4-chlorobenzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H7 Br Cl N O4 S2" _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 396.665 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1JG _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 4J06 _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 1JG BR1 BR1 BR 0 0 N N N -29.122 50.810 51.665 4.227 0.646 0.794 BR1 BI 1 1JG S2 S2 S 0 1 Y N N -28.356 51.515 54.623 1.438 0.280 -0.817 S2 BI 2 1JG C3 C3 C 0 1 Y N N -28.873 50.376 53.472 2.751 -0.356 0.165 C3 BI 3 1JG C4 C4 C 0 1 Y N N -29.087 49.126 53.956 2.546 -1.654 0.400 C4 BI 4 1JG C5 C5 C 0 1 Y N N -28.816 49.068 55.340 1.394 -2.174 -0.164 C5 BI 5 1JG C6 C6 C 0 1 Y N N -28.406 50.289 55.849 0.663 -1.298 -0.856 C6 BI 6 1JG S7 S7 S 0 1 N N N -27.930 50.773 57.492 -0.849 -1.667 -1.682 S7 BI 7 1JG O8 O8 O 0 1 N N N -28.645 49.851 58.369 -0.998 -0.688 -2.702 O8 BI 8 1JG O9 O9 O 0 1 N N N -28.278 52.197 57.575 -0.835 -3.064 -1.941 O9 BI 9 1JG N10 N10 N 0 1 N N N -26.262 50.545 57.772 -2.076 -1.405 -0.601 N10 BI 10 1JG C11 C11 C 0 1 Y N N -25.323 51.025 56.789 -2.259 -0.143 -0.052 C11 BI 11 1JG C12 C12 C 0 1 Y N N -24.474 50.163 55.987 -2.680 -0.007 1.281 C12 BI 12 1JG C13 C13 C 0 1 Y N N -23.582 50.782 55.037 -2.861 1.270 1.822 C13 BI 13 1JG C14 C14 C 0 1 Y N N -23.534 52.200 54.893 -2.626 2.384 1.047 C14 BI 14 1JG C15 C15 C 0 1 Y N N -24.372 53.017 55.693 -2.211 2.247 -0.270 C15 BI 15 1JG C16 C16 C 0 1 Y N N -25.254 52.440 56.626 -2.022 0.992 -0.817 C16 BI 16 1JG C17 C17 C 0 1 N N N -24.508 48.679 56.127 -2.930 -1.202 2.104 C17 BI 17 1JG O18 O18 O 0 1 N N N -25.339 48.048 56.764 -3.333 -1.067 3.383 O18 BI 18 1JG O19 O19 O 0 1 N N N -23.500 48.054 55.480 -2.772 -2.310 1.631 O19 BI 19 1JG CL1 CL1 CL 0 0 N N N -24.321 54.726 55.537 -1.920 3.661 -1.234 CL1 BI 20 1JG H1 H1 H 0 1 N N N -29.420 48.288 53.362 3.228 -2.254 0.984 H1 BI 21 1JG H2 H2 H 0 1 N N N -28.917 48.172 55.935 1.108 -3.209 -0.052 H2 BI 22 1JG H3 H3 H 0 1 N N N -26.111 49.561 57.867 -2.665 -2.133 -0.350 H3 BI 23 1JG H4 H4 H 0 1 N N N -22.942 50.163 54.426 -3.184 1.383 2.846 H4 BI 24 1JG H5 H5 H 0 1 N N N -22.862 52.650 54.177 -2.766 3.369 1.466 H5 BI 25 1JG H6 H6 H 0 1 N N N -25.887 53.077 57.226 -1.699 0.894 -1.842 H6 BI 26 1JG H7 H7 H 0 1 N N N -25.142 47.120 56.710 -3.484 -1.880 3.884 H7 BI 27 # 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 1JG C3 C4 DOUB Y N 1 1JG C3 S2 SING Y N 2 1JG C4 C5 SING Y N 3 1JG S2 C6 SING Y N 4 1JG C14 C13 DOUB Y N 5 1JG C14 C15 SING Y N 6 1JG C13 C12 SING Y N 7 1JG C5 C6 DOUB Y N 8 1JG O19 C17 DOUB N N 9 1JG C15 C16 DOUB Y N 10 1JG C6 S7 SING N N 11 1JG C12 C17 SING N N 12 1JG C12 C11 DOUB Y N 13 1JG C17 O18 SING N N 14 1JG C16 C11 SING Y N 15 1JG C11 N10 SING N N 16 1JG S7 O9 DOUB N N 17 1JG S7 N10 SING N N 18 1JG S7 O8 DOUB N N 19 1JG C15 CL1 SING N N 20 1JG C3 BR1 SING N N 21 1JG C4 H1 SING N N 22 1JG C5 H2 SING N N 23 1JG N10 H3 SING N N 24 1JG C13 H4 SING N N 25 1JG C14 H5 SING N N 26 1JG C16 H6 SING N N 27 1JG O18 H7 SING N N 28 # 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 1JG SMILES ACDLabs 12.01 "O=S(=O)(c1sc(Br)cc1)Nc2cc(Cl)ccc2C(=O)O" 1JG InChI InChI 1.03 "InChI=1S/C11H7BrClNO4S2/c12-9-3-4-10(19-9)20(17,18)14-8-5-6(13)1-2-7(8)11(15)16/h1-5,14H,(H,15,16)" 1JG InChIKey InChI 1.03 IXCUPGWXLSPDDS-UHFFFAOYSA-N 1JG SMILES_CANONICAL CACTVS 3.370 "OC(=O)c1ccc(Cl)cc1N[S](=O)(=O)c2sc(Br)cc2" 1JG SMILES CACTVS 3.370 "OC(=O)c1ccc(Cl)cc1N[S](=O)(=O)c2sc(Br)cc2" 1JG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1Cl)NS(=O)(=O)c2ccc(s2)Br)C(=O)O" 1JG SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1Cl)NS(=O)(=O)c2ccc(s2)Br)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 1JG "SYSTEMATIC NAME" ACDLabs 12.01 "2-{[(5-bromothiophen-2-yl)sulfonyl]amino}-4-chlorobenzoic acid" 1JG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(5-bromanylthiophen-2-yl)sulfonylamino]-4-chloranyl-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 1JG "Create component" 2013-02-15 RCSB 1JG "Initial release" 2013-04-17 RCSB #