data_96G # _chem_comp.id 96G _chem_comp.name "N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-(4-methoxyphenyl)thiophene-2-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H12 Br N3 O4 S3" _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 474.372 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 96G _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 5Q0C _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 96G C7 C1 C 0 1 N N N 55.566 21.981 -14.461 -1.617 2.285 -0.316 C7 96G 1 96G C9 C2 C 0 1 Y N N 50.707 22.484 -16.676 3.201 0.694 -0.127 C9 96G 2 96G C3 C3 C 0 1 Y N N 57.810 22.725 -15.093 -3.365 0.800 -0.920 C3 96G 3 96G C2 C4 C 0 1 Y N N 52.309 21.510 -15.022 1.606 2.620 0.087 C2 96G 4 96G C11 C5 C 0 1 Y N N 59.526 22.347 -16.697 -4.310 -1.394 -0.321 C11 96G 5 96G C14 C6 C 0 1 Y N N 59.743 23.385 -15.877 -4.923 -0.746 -1.314 C14 96G 6 96G C13 C7 C 0 1 Y N N 51.304 21.338 -17.162 3.420 1.714 -0.980 C13 96G 7 96G C12 C8 C 0 1 Y N N 52.239 20.740 -16.188 2.539 2.769 -0.856 C12 96G 8 96G C17 C9 C 0 1 Y N N 49.744 23.388 -17.311 4.004 -0.545 -0.053 C17 96G 9 96G C19 C10 C 0 1 Y N N 49.312 24.531 -16.637 3.682 -1.532 0.880 C19 96G 10 96G C20 C11 C 0 1 Y N N 49.262 23.149 -18.596 5.081 -0.733 -0.920 C20 96G 11 96G C22 C12 C 0 1 Y N N 47.937 25.161 -18.485 5.508 -2.868 0.085 C22 96G 12 96G C23 C13 C 0 1 Y N N 48.360 24.026 -19.185 5.828 -1.890 -0.848 C23 96G 13 96G C24 C14 C 0 1 Y N N 48.413 25.406 -17.213 4.434 -2.687 0.945 C24 96G 14 96G C26 C15 C 0 1 N N N 47.043 27.410 -18.383 7.337 -4.128 -0.762 C26 96G 15 96G N10 N1 N 0 1 Y N N 58.761 23.603 -14.943 -4.398 0.429 -1.610 N10 96G 16 96G N4 N2 N 0 1 N N N 54.622 22.049 -13.476 -0.956 3.447 -0.482 N4 96G 17 96G N8 N3 N 0 1 N N N 56.738 22.702 -14.243 -2.683 2.000 -1.091 N8 96G 18 96G O15 O1 O 0 1 N N N 52.452 21.727 -12.488 -0.044 3.541 1.810 O15 96G 19 96G O16 O2 O 0 1 N N N 53.628 19.870 -13.590 0.841 5.059 0.032 O16 96G 20 96G O18 O3 O 0 1 N N N 55.336 21.320 -15.468 -1.249 1.491 0.528 O18 96G 21 96G O25 O4 O 0 1 N N N 47.051 26.090 -18.985 6.246 -4.007 0.152 O25 96G 22 96G S1 S1 S 0 1 N N N 53.228 21.238 -13.572 0.353 3.798 0.470 S1 96G 23 96G S5 S2 S 0 1 Y N N 58.068 21.548 -16.335 -2.967 -0.397 0.233 S5 96G 24 96G S6 S3 S 0 1 Y N N 51.285 22.820 -15.083 1.816 1.069 0.891 S6 96G 25 96G BR21 BR1 BR 0 0 N N N 60.618 21.719 -18.083 -4.793 -3.088 0.365 BR21 96G 26 96G H1 H1 H 0 1 N N N 60.625 24.004 -15.946 -5.784 -1.147 -1.829 H1 96G 27 96G H2 H2 H 0 1 N N N 51.110 20.926 -18.141 4.223 1.707 -1.703 H2 96G 28 96G H3 H3 H 0 1 N N N 52.795 19.829 -16.354 2.600 3.651 -1.477 H3 96G 29 96G H4 H4 H 0 1 N N N 49.688 24.735 -15.645 2.847 -1.392 1.549 H4 96G 30 96G H5 H5 H 0 1 N N N 49.592 22.275 -19.138 5.330 0.026 -1.646 H5 96G 31 96G H6 H6 H 0 1 N N N 47.987 23.832 -20.180 6.662 -2.037 -1.518 H6 96G 32 96G H7 H7 H 0 1 N N N 48.083 26.279 -16.670 4.188 -3.449 1.670 H7 96G 33 96G H8 H8 H 0 1 N N N 46.290 28.037 -18.883 7.841 -5.082 -0.602 H8 96G 34 96G H9 H9 H 0 1 N N N 46.797 27.324 -17.314 6.961 -4.083 -1.784 H9 96G 35 96G H10 H10 H 0 1 N N N 48.036 27.870 -18.495 8.042 -3.313 -0.597 H10 96G 36 96G H11 H11 H 0 1 N N N 54.799 22.617 -12.672 -1.247 4.079 -1.158 H11 96G 37 96G H12 H12 H 0 1 N N N 56.800 23.242 -13.404 -2.974 2.631 -1.767 H12 96G 38 # 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 96G C23 C20 DOUB Y N 1 96G C23 C22 SING Y N 2 96G O25 C22 SING N N 3 96G O25 C26 SING N N 4 96G C20 C17 SING Y N 5 96G C22 C24 DOUB Y N 6 96G BR21 C11 SING N N 7 96G C17 C9 SING N N 8 96G C17 C19 DOUB Y N 9 96G C24 C19 SING Y N 10 96G C13 C9 DOUB Y N 11 96G C13 C12 SING Y N 12 96G C11 S5 SING Y N 13 96G C11 C14 DOUB Y N 14 96G C9 S6 SING Y N 15 96G S5 C3 SING Y N 16 96G C12 C2 DOUB Y N 17 96G C14 N10 SING Y N 18 96G O18 C7 DOUB N N 19 96G C3 N10 DOUB Y N 20 96G C3 N8 SING N N 21 96G S6 C2 SING Y N 22 96G C2 S1 SING N N 23 96G C7 N8 SING N N 24 96G C7 N4 SING N N 25 96G O16 S1 DOUB N N 26 96G S1 N4 SING N N 27 96G S1 O15 DOUB N N 28 96G C14 H1 SING N N 29 96G C13 H2 SING N N 30 96G C12 H3 SING N N 31 96G C19 H4 SING N N 32 96G C20 H5 SING N N 33 96G C23 H6 SING N N 34 96G C24 H7 SING N N 35 96G C26 H8 SING N N 36 96G C26 H9 SING N N 37 96G C26 H10 SING N N 38 96G N4 H11 SING N N 39 96G N8 H12 SING N N 40 # 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 96G SMILES ACDLabs 12.01 "C(Nc1ncc(s1)Br)(NS(c2ccc(s2)c3ccc(cc3)OC)(=O)=O)=O" 96G InChI InChI 1.03 "InChI=1S/C15H12BrN3O4S3/c1-23-10-4-2-9(3-5-10)11-6-7-13(24-11)26(21,22)19-14(20)18-15-17-8-12(16)25-15/h2-8H,1H3,(H2,17,18,19,20)" 96G InChIKey InChI 1.03 VEONXVUGUSCRAT-UHFFFAOYSA-N 96G SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)c2sc(cc2)[S](=O)(=O)NC(=O)Nc3sc(Br)cn3" 96G SMILES CACTVS 3.385 "COc1ccc(cc1)c2sc(cc2)[S](=O)(=O)NC(=O)Nc3sc(Br)cn3" 96G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)c2ccc(s2)S(=O)(=O)NC(=O)Nc3ncc(s3)Br" 96G SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)c2ccc(s2)S(=O)(=O)NC(=O)Nc3ncc(s3)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 96G "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-(4-methoxyphenyl)thiophene-2-sulfonamide" 96G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(5-bromanyl-1,3-thiazol-2-yl)-3-[5-(4-methoxyphenyl)thiophen-2-yl]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 96G "Create component" 2017-04-03 RCSB 96G "Initial release" 2019-01-09 RCSB #