data_X64 # _chem_comp.id X64 _chem_comp.name "4-{[4-amino-5-(2-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 2011-03-03 _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 X64 _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 3QXP _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 X64 N01 N01 N 0 1 Y N N -65.610 82.331 86.683 0.115 -0.668 -0.228 N01 X64 1 X64 N02 N02 N 0 1 N N N -64.358 82.919 84.879 0.946 1.403 0.576 N02 X64 2 X64 N03 N03 N 0 1 N N N -67.092 81.447 88.243 -0.903 -2.675 -0.984 N03 X64 3 X64 N04 N04 N 0 1 N N N -61.528 81.019 79.081 7.319 -0.155 1.374 N04 X64 4 X64 N05 N05 N 1 1 N N N -70.812 79.740 84.862 -4.524 0.922 -1.522 N05 X64 5 X64 C06 C06 C 0 1 Y N N -67.176 80.712 86.016 -2.129 -0.796 -0.036 C06 X64 6 X64 C07 C07 C 0 1 Y N N -66.653 81.495 87.037 -0.952 -1.406 -0.430 C07 X64 7 X64 C08 C08 C 0 1 Y N N -65.326 82.209 85.403 -0.064 0.509 0.301 C08 X64 8 X64 C09 C09 C 0 1 Y N N -63.585 82.650 83.848 2.281 1.023 0.412 C09 X64 9 X64 C10 C10 C 0 1 N N N -68.205 79.780 86.140 -3.421 -1.346 -0.132 C10 X64 10 X64 C11 C11 C 0 1 Y N N -68.541 78.951 85.055 -4.579 -0.619 0.435 C11 X64 11 X64 C12 C12 C 0 1 Y N N -69.866 78.964 84.444 -5.114 0.480 -0.239 C12 X64 12 X64 C13 C13 C 0 1 Y N N -70.136 78.091 83.337 -6.194 1.153 0.295 C13 X64 13 X64 C14 C14 C 0 1 Y N N -69.138 77.221 82.836 -6.745 0.742 1.495 C14 X64 14 X64 C15 C15 C 0 1 Y N N -67.840 77.203 83.433 -6.220 -0.347 2.168 C15 X64 15 X64 C16 C16 C 0 1 Y N N -67.544 78.054 84.528 -5.144 -1.032 1.642 C16 X64 16 X64 C17 C17 C 0 1 Y N N -63.698 81.456 83.055 3.250 1.980 0.142 C17 X64 17 X64 C18 C18 C 0 1 Y N N -62.822 81.227 81.967 4.568 1.601 -0.019 C18 X64 18 X64 C19 C19 C 0 1 Y N N -61.826 82.172 81.652 4.924 0.269 0.088 C19 X64 19 X64 C20 C20 C 0 1 Y N N -61.701 83.368 82.424 3.961 -0.688 0.357 C20 X64 20 X64 C21 C21 C 0 1 Y N N -62.575 83.600 83.512 2.642 -0.314 0.524 C21 X64 21 X64 O22 O22 O 0 1 N N N -68.770 79.614 87.229 -3.587 -2.422 -0.681 O22 X64 22 X64 O23 O23 O 0 1 N N N -59.667 81.005 80.811 7.221 0.807 -0.896 O23 X64 23 X64 O24 O24 O 0 1 N N N -60.173 83.110 79.789 6.589 -1.579 -0.504 O24 X64 24 X64 O25 O25 O 0 1 N N N -72.039 79.283 84.928 -4.919 1.944 -2.054 O25 X64 25 X64 O26 O26 O -1 1 N N N -70.577 80.984 85.198 -3.644 0.263 -2.047 O26 X64 26 X64 S27 S27 S 0 1 Y N N -66.321 81.084 84.553 -1.721 0.793 0.606 S27 X64 27 X64 S28 S28 S 0 1 N N N -60.714 81.852 80.298 6.606 -0.212 -0.119 S28 X64 28 X64 HN02 HN02 H 0 0 N N N -64.180 83.794 85.328 0.731 2.298 0.883 HN02 X64 29 X64 H103 H103 H 0 0 N N N -66.570 82.081 88.814 -0.050 -3.058 -1.244 H103 X64 30 X64 H203 H203 H 0 0 N N N -68.058 81.705 88.256 -1.721 -3.180 -1.112 H203 X64 31 X64 H104 H104 H 0 0 N N N -61.891 80.162 79.448 7.741 0.663 1.680 H104 X64 32 X64 H204 H204 H 0 0 N N N -62.282 81.581 78.740 7.316 -0.940 1.944 H204 X64 33 X64 H13 H13 H 0 1 N N N -71.114 78.098 82.880 -6.609 2.004 -0.226 H13 X64 34 X64 H14 H14 H 0 1 N N N -69.358 76.571 82.002 -7.590 1.273 1.908 H14 X64 35 X64 H15 H15 H 0 1 N N N -67.081 76.538 83.048 -6.655 -0.662 3.104 H15 X64 36 X64 H16 H16 H 0 1 N N N -66.560 78.030 84.972 -4.734 -1.882 2.169 H16 X64 37 X64 H17 H17 H 0 1 N N N -64.459 80.727 83.292 2.973 3.021 0.057 H17 X64 38 X64 H18 H18 H 0 1 N N N -62.917 80.327 81.378 5.322 2.345 -0.229 H18 X64 39 X64 H20 H20 H 0 1 N N N -60.940 84.094 82.177 4.242 -1.727 0.439 H20 X64 40 X64 H21 H21 H 0 1 N N N -62.477 84.505 84.094 1.891 -1.061 0.734 H21 X64 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 X64 N01 C07 SING Y N 1 X64 N02 C08 SING N N 2 X64 N02 HN02 SING N N 3 X64 N03 H103 SING N N 4 X64 N03 H203 SING N N 5 X64 N04 S28 SING N N 6 X64 N04 H104 SING N N 7 X64 N04 H204 SING N N 8 X64 N05 O25 DOUB N N 9 X64 N05 O26 SING N N 10 X64 C06 C10 SING N N 11 X64 C06 C07 DOUB Y N 12 X64 C07 N03 SING N N 13 X64 C08 N01 DOUB Y N 14 X64 C09 N02 SING N N 15 X64 C10 O22 DOUB N N 16 X64 C11 C10 SING N N 17 X64 C12 N05 SING N N 18 X64 C12 C11 DOUB Y N 19 X64 C13 C12 SING Y N 20 X64 C13 H13 SING N N 21 X64 C14 C13 DOUB Y N 22 X64 C14 C15 SING Y N 23 X64 C14 H14 SING N N 24 X64 C15 C16 DOUB Y N 25 X64 C15 H15 SING N N 26 X64 C16 C11 SING Y N 27 X64 C16 H16 SING N N 28 X64 C17 C09 DOUB Y N 29 X64 C17 H17 SING N N 30 X64 C18 C17 SING Y N 31 X64 C18 H18 SING N N 32 X64 C19 C18 DOUB Y N 33 X64 C19 C20 SING Y N 34 X64 C20 C21 DOUB Y N 35 X64 C20 H20 SING N N 36 X64 C21 C09 SING Y N 37 X64 C21 H21 SING N N 38 X64 O24 S28 DOUB N N 39 X64 S27 C08 SING Y N 40 X64 S27 C06 SING Y N 41 X64 S28 O23 DOUB N N 42 X64 S28 C19 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 X64 SMILES ACDLabs 12.01 "[O-][N+](=O)c1ccccc1C(=O)c2sc(nc2N)Nc3ccc(cc3)S(=O)(=O)N" X64 SMILES_CANONICAL CACTVS 3.370 "Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)sc1C(=O)c3ccccc3[N+]([O-])=O" X64 SMILES CACTVS 3.370 "Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)sc1C(=O)c3ccccc3[N+]([O-])=O" X64 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(c(c1)C(=O)c2c(nc(s2)Nc3ccc(cc3)S(=O)(=O)N)N)[N+](=O)[O-]" X64 SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(c(c1)C(=O)c2c(nc(s2)Nc3ccc(cc3)S(=O)(=O)N)N)[N+](=O)[O-]" X64 InChI InChI 1.03 "InChI=1S/C16H13N5O5S2/c17-15-14(13(22)11-3-1-2-4-12(11)21(23)24)27-16(20-15)19-9-5-7-10(8-6-9)28(18,25)26/h1-8H,17H2,(H,19,20)(H2,18,25,26)" X64 InChIKey InChI 1.03 JXJHPQHLHQTQQI-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 X64 "SYSTEMATIC NAME" ACDLabs 12.01 "4-{[4-amino-5-(2-nitrobenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide" X64 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-[[4-azanyl-5-(2-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 X64 "Create component" 2011-03-03 RCSB X64 "Modify descriptor" 2011-06-04 RCSB X64 "Initial release" 2012-10-26 RCSB #