data_X43 # _chem_comp.id X43 _chem_comp.name "4-{[4-amino-5-(3-nitrobenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H13 N5 O5 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-02-25 _chem_comp.pdbx_modified_date 2012-10-26 _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 419.435 _chem_comp.one_letter_code ? _chem_comp.three_letter_code X43 _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 3QTX _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 X43 N1 N1 N 0 1 Y N N -11.908 -82.067 -86.737 0.575 -0.592 -0.275 N1 X43 1 X43 C2 C2 C 0 1 Y N N -12.977 -81.308 -87.018 -0.512 -1.308 -0.442 C2 X43 2 X43 N3 N3 N 0 1 N N N -13.549 -81.375 -88.243 -0.492 -2.656 -0.759 N3 X43 3 X43 C4 C4 C 0 1 Y N N -13.387 -80.482 -85.963 -1.681 -0.587 -0.273 C4 X43 4 X43 C5 C5 C 0 1 N N N -14.446 -79.590 -85.983 -2.990 -1.089 -0.390 C5 X43 5 X43 C6 C6 C 0 1 Y N N -14.828 -78.720 -84.822 -4.144 -0.163 -0.348 C6 X43 6 X43 C7 C7 C 0 1 Y N N -16.170 -78.711 -84.325 -5.389 -0.615 0.093 C7 X43 7 X43 C8 C8 C 0 1 Y N N -16.548 -77.879 -83.201 -6.460 0.254 0.131 C8 X43 8 X43 C9 C9 C 0 1 Y N N -15.525 -77.052 -82.596 -6.303 1.569 -0.268 C9 X43 9 X43 C10 C10 C 0 1 Y N N -14.194 -77.056 -83.090 -5.071 2.023 -0.707 C10 X43 10 X43 C11 C11 C 0 1 Y N N -13.845 -77.882 -84.194 -3.991 1.166 -0.743 C11 X43 11 X43 O12 O12 O 0 1 N N N -15.204 -79.450 -87.102 -3.174 -2.287 -0.526 O12 X43 12 X43 S13 S13 S 0 1 Y N N -12.371 -80.718 -84.587 -1.234 1.072 0.117 S13 X43 13 X43 C14 C14 C 0 1 Y N N -11.445 -81.856 -85.501 0.423 0.666 0.021 C14 X43 14 X43 N15 N15 N 0 1 N N N -10.330 -82.552 -85.085 1.457 1.551 0.229 N15 X43 15 X43 C16 C16 C 0 1 Y N N -9.608 -82.357 -83.927 2.780 1.103 0.183 C16 X43 16 X43 N17 N17 N 1 1 N N N -17.806 -77.883 -82.741 -7.781 -0.223 0.598 N17 X43 17 X43 O18 O18 O 0 1 N N N -18.745 -78.643 -83.299 -7.921 -1.381 0.949 O18 X43 18 X43 O19 O19 O -1 1 N N N -18.142 -77.199 -81.798 -8.728 0.542 0.632 O19 X43 19 X43 C20 C20 C 0 1 Y N N -8.461 -83.181 -83.718 3.789 1.955 -0.248 C20 X43 20 X43 C21 C21 C 0 1 Y N N -7.629 -82.977 -82.592 5.096 1.509 -0.292 C21 X43 21 X43 C22 C22 C 0 1 Y N N -7.921 -81.955 -81.653 5.399 0.216 0.091 C22 X43 22 X43 C23 C23 C 0 1 Y N N -9.061 -81.135 -81.825 4.397 -0.635 0.520 C23 X43 23 X43 C24 C24 C 0 1 Y N N -9.891 -81.326 -82.952 3.090 -0.194 0.573 C24 X43 24 X43 S25 S25 S 0 1 N N N -6.851 -81.706 -80.304 7.067 -0.350 0.032 S25 X43 25 X43 O26 O26 O 0 1 N N N -5.480 -81.089 -80.959 7.008 -1.766 -0.070 O26 X43 26 X43 O27 O27 O 0 1 N N N -6.505 -82.996 -79.600 7.736 0.470 -0.917 O27 X43 27 X43 N28 N28 N 0 1 N N N -7.374 -80.583 -79.357 7.751 -0.015 1.503 N28 X43 28 X43 HN3 HN3 H 0 1 N N N -13.052 -82.034 -88.808 0.355 -3.116 -0.868 HN3 X43 29 X43 HN3A HN3A H 0 0 N N N -14.501 -81.666 -88.151 -1.324 -3.141 -0.872 HN3A X43 30 X43 H7 H7 H 0 1 N N N -16.914 -79.336 -84.796 -5.513 -1.641 0.404 H7 X43 31 X43 H9 H9 H 0 1 N N N -15.778 -76.422 -81.756 -7.145 2.244 -0.238 H9 X43 32 X43 H10 H10 H 0 1 N N N -13.445 -76.431 -82.627 -4.955 3.051 -1.017 H10 X43 33 X43 H11 H11 H 0 1 N N N -12.830 -77.879 -84.564 -3.029 1.523 -1.082 H11 X43 34 X43 HN15 HN15 H 0 0 N N N -10.009 -83.280 -85.691 1.268 2.486 0.407 HN15 X43 35 X43 H20 H20 H 0 1 N N N -8.227 -83.965 -84.423 3.553 2.966 -0.547 H20 X43 36 X43 H21 H21 H 0 1 N N N -6.763 -83.606 -82.446 5.881 2.171 -0.626 H21 X43 37 X43 H23 H23 H 0 1 N N N -9.295 -80.369 -81.100 4.638 -1.645 0.818 H23 X43 38 X43 H24 H24 H 0 1 N N N -10.753 -80.690 -83.089 2.308 -0.857 0.912 H24 X43 39 X43 HN28 HN28 H 0 0 N N N -6.738 -80.466 -78.595 7.226 0.417 2.194 HN28 X43 40 X43 HN2A HN2A H 0 0 N N N -7.446 -79.725 -79.866 8.676 -0.252 1.673 HN2A X43 41 # 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 X43 N1 C2 SING Y N 1 X43 N1 C14 DOUB Y N 2 X43 C2 N3 SING N N 3 X43 C2 C4 DOUB Y N 4 X43 N3 HN3 SING N N 5 X43 N3 HN3A SING N N 6 X43 C4 C5 SING N N 7 X43 C4 S13 SING Y N 8 X43 C5 C6 SING N N 9 X43 C5 O12 DOUB N N 10 X43 C6 C7 DOUB Y N 11 X43 C6 C11 SING Y N 12 X43 C7 C8 SING Y N 13 X43 C7 H7 SING N N 14 X43 C8 C9 DOUB Y N 15 X43 C8 N17 SING N N 16 X43 C9 C10 SING Y N 17 X43 C9 H9 SING N N 18 X43 C10 C11 DOUB Y N 19 X43 C10 H10 SING N N 20 X43 C11 H11 SING N N 21 X43 S13 C14 SING Y N 22 X43 C14 N15 SING N N 23 X43 N15 C16 SING N N 24 X43 N15 HN15 SING N N 25 X43 C16 C20 DOUB Y N 26 X43 C16 C24 SING Y N 27 X43 N17 O18 DOUB N N 28 X43 N17 O19 SING N N 29 X43 C20 C21 SING Y N 30 X43 C20 H20 SING N N 31 X43 C21 C22 DOUB Y N 32 X43 C21 H21 SING N N 33 X43 C22 C23 SING Y N 34 X43 C22 S25 SING N N 35 X43 C23 C24 DOUB Y N 36 X43 C23 H23 SING N N 37 X43 C24 H24 SING N N 38 X43 S25 O26 DOUB N N 39 X43 S25 O27 DOUB N N 40 X43 S25 N28 SING N N 41 X43 N28 HN28 SING N N 42 X43 N28 HN2A SING N N 43 # 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 X43 SMILES ACDLabs 12.01 "[O-][N+](=O)c1cccc(c1)C(=O)c2sc(nc2N)Nc3ccc(cc3)S(=O)(=O)N" X43 SMILES_CANONICAL CACTVS 3.370 "Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)sc1C(=O)c3cccc(c3)[N+]([O-])=O" X43 SMILES CACTVS 3.370 "Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)sc1C(=O)c3cccc(c3)[N+]([O-])=O" X43 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(cc(c1)[N+](=O)[O-])C(=O)c2c(nc(s2)Nc3ccc(cc3)S(=O)(=O)N)N" X43 SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(cc(c1)[N+](=O)[O-])C(=O)c2c(nc(s2)Nc3ccc(cc3)S(=O)(=O)N)N" X43 InChI InChI 1.03 "InChI=1S/C16H13N5O5S2/c17-15-14(13(22)9-2-1-3-11(8-9)21(23)24)27-16(20-15)19-10-4-6-12(7-5-10)28(18,25)26/h1-8H,17H2,(H,19,20)(H2,18,25,26)" X43 InChIKey InChI 1.03 UNSUKTMPEHFJHC-UHFFFAOYSA-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 X43 "SYSTEMATIC NAME" ACDLabs 12.01 "4-{[4-amino-5-(3-nitrobenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide" X43 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-[[4-azanyl-5-(3-nitrophenyl)carbonyl-1,3-thiazol-2-yl]amino]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 X43 "Create component" 2011-02-25 RCSB X43 "Modify descriptor" 2011-06-04 RCSB X43 "Initial release" 2012-10-26 RCSB #