data_B82 # _chem_comp.id B82 _chem_comp.name "2-({[4-bromo-3-(diethylsulfamoyl)phenyl]carbonyl}amino)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H19 Br N2 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-({4-bromo-3-[(diethylamino)sulfonyl]benzoyl}amino)benzoic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-08-10 _chem_comp.pdbx_modified_date 2021-03-01 _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 455.323 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B82 _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 3IL5 _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 B82 S1 S1 S 0 1 N N N -187.322 146.272 31.632 -3.329 -0.710 0.026 S1 B82 1 B82 O26 O26 O 0 1 N N N -187.816 145.273 32.561 -4.078 -0.127 -1.031 O26 B82 2 B82 O25 O25 O 0 1 N N N -188.308 146.970 30.838 -3.821 -0.832 1.354 O25 B82 3 B82 N20 N20 N 0 1 N N N -186.127 145.526 30.564 -2.935 -2.241 -0.468 N20 B82 4 B82 C23 C23 C 0 1 N N N -185.525 146.453 29.524 -2.803 -2.538 -1.897 C23 B82 5 B82 C24 C24 C 0 1 N N N -185.908 146.090 28.078 -1.335 -2.421 -2.309 C24 B82 6 B82 C21 C21 C 0 1 N N N -185.045 144.786 31.437 -2.718 -3.298 0.523 C21 B82 7 B82 C22 C22 C 0 1 N N N -183.548 145.057 31.187 -3.983 -4.150 0.644 C22 B82 8 B82 C2 C2 C 0 1 Y N N -186.482 147.567 32.638 -1.827 0.205 0.135 C2 B82 9 B82 C18 C18 C 0 1 Y N N -185.779 147.341 33.938 -1.865 1.587 0.224 C18 B82 10 B82 BR BR BR 0 0 N N N -185.569 145.684 34.873 -3.529 2.485 0.229 BR B82 11 B82 C17 C17 C 0 1 Y N N -185.158 148.460 34.627 -0.689 2.313 0.311 C17 B82 12 B82 C16 C16 C 0 1 Y N N -185.205 149.770 34.084 0.528 1.664 0.307 C16 B82 13 B82 C4 C4 C 0 1 Y N N -185.877 150.012 32.827 0.573 0.272 0.217 C4 B82 14 B82 C5 C5 C 0 1 N N N -185.931 151.370 32.227 1.873 -0.430 0.213 C5 B82 15 B82 O15 O15 O 0 1 N N N -185.898 151.483 30.998 1.909 -1.643 0.134 O15 B82 16 B82 N6 N6 N 0 1 N N N -186.009 152.388 33.194 3.019 0.274 0.296 N6 B82 17 B82 C7 C7 C 0 1 Y N N -186.068 153.814 33.017 4.238 -0.390 0.396 C7 B82 18 B82 C14 C14 C 0 1 Y N N -186.049 154.446 31.708 4.294 -1.668 0.934 C14 B82 19 B82 C13 C13 C 0 1 Y N N -186.111 155.860 31.559 5.505 -2.325 1.031 C13 B82 20 B82 C12 C12 C 0 1 Y N N -186.195 156.695 32.712 6.670 -1.717 0.594 C12 B82 21 B82 C11 C11 C 0 1 Y N N -186.215 156.122 34.023 6.634 -0.448 0.057 C11 B82 22 B82 C8 C8 C 0 1 Y N N -186.153 154.678 34.219 5.416 0.228 -0.053 C8 B82 23 B82 C9 C9 C 0 1 N N N -186.181 154.158 35.663 5.370 1.582 -0.632 C9 B82 24 B82 O45 O45 O 0 1 N N N -186.385 152.916 35.842 4.325 2.203 -0.642 O45 B82 25 B82 O10 O10 O 0 1 N N N -185.998 154.998 36.600 6.485 2.133 -1.149 O10 B82 26 B82 C3 C3 C 0 1 Y N N -186.510 148.917 32.115 -0.617 -0.456 0.136 C3 B82 27 B82 H23 H23 H 0 1 N N N -185.884 147.473 29.727 -3.155 -3.551 -2.091 H23 B82 28 B82 H23A H23A H 0 0 N N N -184.430 146.399 29.611 -3.400 -1.829 -2.471 H23A B82 29 B82 H24 H24 H 0 1 N N N -185.437 146.802 27.384 -0.738 -3.129 -1.734 H24 B82 30 B82 H24A H24A H 0 0 N N N -185.559 145.072 27.851 -1.237 -2.642 -3.372 H24A B82 31 B82 H24B H24B H 0 0 N N N -187.001 146.137 27.966 -0.982 -1.408 -2.115 H24B B82 32 B82 H21 H21 H 0 1 N N N -185.240 145.077 32.480 -1.885 -3.926 0.208 H21 B82 33 B82 H22 H22 H 0 1 N N N -182.945 144.457 31.884 -4.816 -3.522 0.959 H22 B82 34 B82 H22A H22A H 0 0 N N N -183.294 144.782 30.153 -4.212 -4.600 -0.322 H22A B82 35 B82 H17 H17 H 0 1 N N N -184.653 148.292 35.567 -0.725 3.390 0.381 H17 B82 36 B82 H16 H16 H 0 1 N N N -184.738 150.589 34.611 1.444 2.232 0.374 H16 B82 37 B82 HN6 HN6 H 0 1 N N N -186.026 152.075 34.143 2.994 1.244 0.287 HN6 B82 38 B82 H14 H14 H 0 1 N N N -185.986 153.826 30.826 3.391 -2.149 1.277 H14 B82 39 B82 H13 H13 H 0 1 N N N -186.094 156.301 30.573 5.543 -3.319 1.451 H13 B82 40 B82 H12 H12 H 0 1 N N N -186.244 157.768 32.595 7.612 -2.239 0.675 H12 B82 41 B82 H11 H11 H 0 1 N N N -186.277 156.771 34.884 7.546 0.022 -0.282 H11 B82 42 B82 HO10 HO10 H 0 0 N N N -186.038 154.552 37.438 6.405 3.023 -1.517 HO10 B82 43 B82 H3 H3 H 0 1 N N N -187.011 149.113 31.178 -0.589 -1.533 0.071 H3 B82 44 B82 H18 H18 H 0 1 N N N -185.195 143.710 31.265 -2.489 -2.849 1.489 H18 B82 45 B82 H19 H19 H 0 1 N N N -183.337 146.125 31.345 -3.822 -4.937 1.381 H19 B82 46 # # 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 B82 S1 O26 DOUB N N 1 B82 S1 C2 SING N N 2 B82 O25 S1 DOUB N N 3 B82 N20 S1 SING N N 4 B82 N20 C21 SING N N 5 B82 C23 N20 SING N N 6 B82 C23 H23 SING N N 7 B82 C23 H23A SING N N 8 B82 C24 C23 SING N N 9 B82 C24 H24 SING N N 10 B82 C24 H24A SING N N 11 B82 C24 H24B SING N N 12 B82 C21 H21 SING N N 13 B82 C22 C21 SING N N 14 B82 C22 H22 SING N N 15 B82 C22 H22A SING N N 16 B82 C2 C18 SING Y N 17 B82 C18 C17 DOUB Y N 18 B82 C18 BR SING N N 19 B82 C17 H17 SING N N 20 B82 C16 C17 SING Y N 21 B82 C16 H16 SING N N 22 B82 C4 C16 DOUB Y N 23 B82 C5 C4 SING N N 24 B82 C5 N6 SING N N 25 B82 O15 C5 DOUB N N 26 B82 N6 HN6 SING N N 27 B82 C7 N6 SING N N 28 B82 C7 C8 SING Y N 29 B82 C14 C7 DOUB Y N 30 B82 C14 H14 SING N N 31 B82 C13 C14 SING Y N 32 B82 C13 C12 DOUB Y N 33 B82 C13 H13 SING N N 34 B82 C12 C11 SING Y N 35 B82 C12 H12 SING N N 36 B82 C11 C8 DOUB Y N 37 B82 C11 H11 SING N N 38 B82 C8 C9 SING N N 39 B82 C9 O45 DOUB N N 40 B82 C9 O10 SING N N 41 B82 O10 HO10 SING N N 42 B82 C3 C2 DOUB Y N 43 B82 C3 C4 SING Y N 44 B82 C3 H3 SING N N 45 B82 C21 H18 SING N N 46 B82 C22 H19 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 B82 SMILES_CANONICAL CACTVS 3.352 "CCN(CC)[S](=O)(=O)c1cc(ccc1Br)C(=O)Nc2ccccc2C(O)=O" B82 SMILES CACTVS 3.352 "CCN(CC)[S](=O)(=O)c1cc(ccc1Br)C(=O)Nc2ccccc2C(O)=O" B82 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCN(CC)S(=O)(=O)c1cc(ccc1Br)C(=O)Nc2ccccc2C(=O)O" B82 SMILES "OpenEye OEToolkits" 1.7.0 "CCN(CC)S(=O)(=O)c1cc(ccc1Br)C(=O)Nc2ccccc2C(=O)O" B82 InChI InChI 1.03 "InChI=1S/C18H19BrN2O5S/c1-3-21(4-2)27(25,26)16-11-12(9-10-14(16)19)17(22)20-15-8-6-5-7-13(15)18(23)24/h5-11H,3-4H2,1-2H3,(H,20,22)(H,23,24)" B82 InChIKey InChI 1.03 VNOMZKMKBNFCMC-UHFFFAOYSA-N # _pdbx_chem_comp_identifier.comp_id B82 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.6.1 _pdbx_chem_comp_identifier.identifier "2-[[4-bromo-3-(diethylsulfamoyl)phenyl]carbonylamino]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 B82 "Create component" 2009-08-10 RCSB B82 "Modify aromatic_flag" 2011-06-04 RCSB B82 "Modify descriptor" 2011-06-04 RCSB B82 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id B82 _pdbx_chem_comp_synonyms.name "2-({4-bromo-3-[(diethylamino)sulfonyl]benzoyl}amino)benzoic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##