data_96J # _chem_comp.id 96J _chem_comp.name "N-[(4-bromo-3-methyl-1,2-thiazol-5-yl)carbamoyl]-3-methylbenzene-1-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H12 Br N3 O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-03 _chem_comp.pdbx_modified_date 2019-01-04 _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 390.276 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 96J _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 5Q0B _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 96J C6 C1 C 0 1 N N N 14.924 60.822 20.090 -0.327 0.528 -0.668 C6 96J 1 96J C9 C2 C 0 1 Y N N 13.522 62.577 24.231 3.860 -1.454 -0.147 C9 96J 2 96J C10 C3 C 0 1 Y N N 17.373 59.806 17.828 -3.508 0.022 -0.134 C10 96J 3 96J C3 C4 C 0 1 Y N N 13.595 62.867 22.860 3.162 -0.291 0.092 C3 96J 4 96J C2 C5 C 0 1 Y N N 14.177 61.856 22.147 1.867 -0.315 -0.319 C2 96J 5 96J C14 C6 C 0 1 Y N N 17.908 58.662 18.401 -4.195 0.351 1.020 C14 96J 6 96J C16 C7 C 0 1 Y N N 19.284 58.527 18.535 -4.773 -0.643 1.788 C16 96J 7 96J C17 C8 C 0 1 N N N 12.965 63.420 25.327 5.306 -1.601 0.250 C17 96J 8 96J C18 C9 C 0 1 Y N N 18.190 60.814 17.344 -3.399 -1.301 -0.520 C18 96J 9 96J C19 C10 C 0 1 Y N N 19.558 60.687 17.484 -3.977 -2.295 0.248 C19 96J 10 96J C20 C11 C 0 1 Y N N 20.097 59.559 18.074 -4.664 -1.966 1.402 C20 96J 11 96J C21 C12 C 0 1 N N N 19.880 57.298 19.172 -5.521 -0.285 3.046 C21 96J 12 96J N4 N1 N 0 1 N N N 15.059 60.978 18.738 -1.236 1.516 -0.557 N4 96J 13 96J N5 N2 N 0 1 N N N 14.357 61.895 20.770 0.927 0.711 -0.208 N5 96J 14 96J N8 N3 N 0 1 Y N N 14.015 61.391 24.577 3.213 -2.422 -0.728 N8 96J 15 96J O11 O1 O 0 1 N N N 15.079 58.631 17.907 -2.655 0.759 -2.429 O11 96J 16 96J O12 O2 O 0 1 N N N 15.374 60.545 16.368 -3.491 2.484 -0.824 O12 96J 17 96J O13 O3 O 0 1 N N N 15.303 59.798 20.654 -0.638 -0.530 -1.180 O13 96J 18 96J S1 S1 S 0 1 N N N 15.633 59.919 17.630 -2.778 1.289 -1.116 S1 96J 19 96J S7 S2 S 0 1 Y N N 14.592 60.601 23.247 1.631 -1.875 -1.004 S7 96J 20 96J BR15 BR1 BR 0 0 N N N 12.993 64.454 22.060 3.943 1.216 0.926 BR15 96J 21 96J H1 H1 H 0 1 N N N 17.253 57.874 18.744 -4.280 1.384 1.322 H1 96J 22 96J H2 H2 H 0 1 N N N 13.062 62.888 26.285 5.944 -1.278 -0.573 H2 96J 23 96J H3 H3 H 0 1 N N N 13.519 64.369 25.377 5.506 -0.986 1.128 H3 96J 24 96J H4 H4 H 0 1 N N N 11.903 63.625 25.128 5.515 -2.645 0.484 H4 96J 25 96J H5 H5 H 0 1 N N N 17.765 61.684 16.866 -2.863 -1.558 -1.422 H5 96J 26 96J H6 H6 H 0 1 N N N 20.210 61.473 17.131 -3.892 -3.329 -0.054 H6 96J 27 96J H7 H7 H 0 1 N N N 21.169 59.477 18.179 -5.116 -2.743 2.001 H7 96J 28 96J H8 H8 H 0 1 N N N 19.976 57.456 20.256 -6.570 -0.112 2.807 H8 96J 29 96J H9 H9 H 0 1 N N N 19.226 56.434 18.985 -5.441 -1.103 3.761 H9 96J 30 96J H10 H10 H 0 1 N N N 20.873 57.106 18.740 -5.093 0.619 3.478 H10 96J 31 96J H11 H11 H 0 1 N N N 14.766 61.863 18.376 -0.988 2.360 -0.148 H11 96J 32 96J H12 H12 H 0 1 N N N 14.075 62.707 20.260 1.175 1.555 0.200 H12 96J 33 # 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 96J O12 S1 DOUB N N 1 96J C18 C19 DOUB Y N 2 96J C18 C10 SING Y N 3 96J C19 C20 SING Y N 4 96J S1 C10 SING N N 5 96J S1 O11 DOUB N N 6 96J S1 N4 SING N N 7 96J C10 C14 DOUB Y N 8 96J C20 C16 DOUB Y N 9 96J C14 C16 SING Y N 10 96J C16 C21 SING N N 11 96J N4 C6 SING N N 12 96J C6 O13 DOUB N N 13 96J C6 N5 SING N N 14 96J N5 C2 SING N N 15 96J BR15 C3 SING N N 16 96J C2 C3 DOUB Y N 17 96J C2 S7 SING Y N 18 96J C3 C9 SING Y N 19 96J S7 N8 SING Y N 20 96J C9 N8 DOUB Y N 21 96J C9 C17 SING N N 22 96J C14 H1 SING N N 23 96J C17 H2 SING N N 24 96J C17 H3 SING N N 25 96J C17 H4 SING N N 26 96J C18 H5 SING N N 27 96J C19 H6 SING N N 28 96J C20 H7 SING N N 29 96J C21 H8 SING N N 30 96J C21 H9 SING N N 31 96J C21 H10 SING N N 32 96J N4 H11 SING N N 33 96J N5 H12 SING N N 34 # 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 96J SMILES ACDLabs 12.01 "C(=O)(Nc1c(c(ns1)C)Br)NS(c2cc(C)ccc2)(=O)=O" 96J InChI InChI 1.03 "InChI=1S/C12H12BrN3O3S2/c1-7-4-3-5-9(6-7)21(18,19)16-12(17)14-11-10(13)8(2)15-20-11/h3-6H,1-2H3,(H2,14,16,17)" 96J InChIKey InChI 1.03 VHHHRTHSENFAMN-UHFFFAOYSA-N 96J SMILES_CANONICAL CACTVS 3.385 "Cc1cccc(c1)[S](=O)(=O)NC(=O)Nc2snc(C)c2Br" 96J SMILES CACTVS 3.385 "Cc1cccc(c1)[S](=O)(=O)NC(=O)Nc2snc(C)c2Br" 96J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1)S(=O)(=O)NC(=O)Nc2c(c(ns2)C)Br" 96J SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1)S(=O)(=O)NC(=O)Nc2c(c(ns2)C)Br" # 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 96J "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(4-bromo-3-methyl-1,2-thiazol-5-yl)carbamoyl]-3-methylbenzene-1-sulfonamide" 96J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(4-bromanyl-3-methyl-1,2-thiazol-5-yl)-3-(3-methylphenyl)sulfonyl-urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 96J "Create component" 2017-04-03 RCSB 96J "Initial release" 2019-01-09 RCSB #