data_94G # _chem_comp.id 94G _chem_comp.name "N-[(4-bromopyridin-2-yl)carbamoyl]-4-chlorobenzene-1-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H9 Br Cl N3 O3 S" _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 390.640 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 94G _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 5PZV _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 94G C5 C1 C 0 1 Y N N 15.166 61.000 23.660 -1.952 0.358 0.043 C5 94G 1 94G C6 C2 C 0 1 Y N N 18.698 59.322 19.121 3.460 0.666 -0.033 C6 94G 2 94G C9 C3 C 0 1 Y N N 15.055 59.773 24.318 -3.238 0.314 -0.482 C9 94G 3 94G C3 C4 C 0 1 N N N 16.033 60.118 21.470 0.247 1.251 -0.034 C3 94G 4 94G C15 C5 C 0 1 Y N N 14.156 62.100 25.396 -2.542 -1.057 1.768 C15 94G 5 94G C14 C6 C 0 1 Y N N 14.480 59.779 25.567 -4.200 -0.451 0.157 C14 94G 6 94G C13 C7 C 0 1 Y N N 19.165 58.207 19.797 4.226 0.368 -1.144 C13 94G 7 94G C12 C8 C 0 1 Y N N 19.575 60.199 18.505 3.326 -0.261 0.984 C12 94G 8 94G C16 C9 C 0 1 Y N N 21.393 58.872 19.285 4.726 -1.785 -0.221 C16 94G 9 94G C17 C10 C 0 1 Y N N 14.017 60.941 26.139 -3.838 -1.148 1.304 C17 94G 10 94G C18 C11 C 0 1 Y N N 20.526 57.988 19.886 4.860 -0.857 -1.239 C18 94G 11 94G C19 C12 C 0 1 Y N N 20.934 59.973 18.594 3.959 -1.487 0.890 C19 94G 12 94G N10 N1 N 0 1 Y N N 14.710 62.149 24.175 -1.647 -0.320 1.138 N10 94G 13 94G N2 N2 N 0 1 N N N 16.520 60.559 20.245 1.160 2.069 -0.595 N2 94G 14 94G N4 N3 N 0 1 N N N 15.701 61.104 22.366 -0.973 1.120 -0.593 N4 94G 15 94G O11 O1 O 0 1 N N N 15.956 58.925 21.718 0.524 0.632 0.975 O11 94G 16 94G O7 O2 O 0 1 N N N 16.313 58.329 19.138 2.443 2.462 1.476 O7 94G 17 94G O8 O3 O 0 1 N N N 16.731 60.383 17.818 3.388 3.121 -0.742 O8 94G 18 94G S1 S1 S 0 1 N N N 16.970 59.592 18.988 2.659 2.230 0.091 S1 94G 19 94G BR20 BR1 BR 0 0 N N N 14.324 58.134 26.522 -5.965 -0.545 -0.516 BR20 94G 20 94G CL21 CL1 CL 0 0 N N N 23.128 58.588 19.396 5.521 -3.324 -0.340 CL21 94G 21 94G H1 H1 H 0 1 N N N 15.406 58.858 23.865 -3.484 0.868 -1.375 H1 94G 22 94G H2 H2 H 0 1 N N N 13.796 63.023 25.826 -2.256 -1.597 2.659 H2 94G 23 94G H3 H3 H 0 1 N N N 18.471 57.515 20.251 4.330 1.092 -1.938 H3 94G 24 94G H4 H4 H 0 1 N N N 19.199 61.052 17.960 2.728 -0.028 1.852 H4 94G 25 94G H5 H5 H 0 1 N N N 13.567 60.948 27.121 -4.564 -1.754 1.825 H5 94G 26 94G H6 H6 H 0 1 N N N 20.906 57.131 20.422 5.458 -1.090 -2.107 H6 94G 27 94G H7 H7 H 0 1 N N N 21.631 60.653 18.127 3.855 -2.211 1.685 H7 94G 28 94G H8 H8 H 0 1 N N N 16.605 61.547 20.115 0.939 2.563 -1.400 H8 94G 29 94G H9 H9 H 0 1 N N N 15.865 62.038 22.049 -1.169 1.555 -1.437 H9 94G 30 # 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 94G O8 S1 DOUB N N 1 94G C12 C19 DOUB Y N 2 94G C12 C6 SING Y N 3 94G C19 C16 SING Y N 4 94G S1 C6 SING N N 5 94G S1 O7 DOUB N N 6 94G S1 N2 SING N N 7 94G C6 C13 DOUB Y N 8 94G C16 CL21 SING N N 9 94G C16 C18 DOUB Y N 10 94G C13 C18 SING Y N 11 94G N2 C3 SING N N 12 94G C3 O11 DOUB N N 13 94G C3 N4 SING N N 14 94G N4 C5 SING N N 15 94G C5 N10 DOUB Y N 16 94G C5 C9 SING Y N 17 94G N10 C15 SING Y N 18 94G C9 C14 DOUB Y N 19 94G C15 C17 DOUB Y N 20 94G C14 C17 SING Y N 21 94G C14 BR20 SING N N 22 94G C9 H1 SING N N 23 94G C15 H2 SING N N 24 94G C13 H3 SING N N 25 94G C12 H4 SING N N 26 94G C17 H5 SING N N 27 94G C18 H6 SING N N 28 94G C19 H7 SING N N 29 94G N2 H8 SING N N 30 94G N4 H9 SING N N 31 # 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 94G SMILES ACDLabs 12.01 "c1(nccc(c1)Br)NC(=O)NS(c2ccc(Cl)cc2)(=O)=O" 94G InChI InChI 1.03 "InChI=1S/C12H9BrClN3O3S/c13-8-5-6-15-11(7-8)16-12(18)17-21(19,20)10-3-1-9(14)2-4-10/h1-7H,(H2,15,16,17,18)" 94G InChIKey InChI 1.03 VEYYOVPJKLKZDM-UHFFFAOYSA-N 94G SMILES_CANONICAL CACTVS 3.385 "Clc1ccc(cc1)[S](=O)(=O)NC(=O)Nc2cc(Br)ccn2" 94G SMILES CACTVS 3.385 "Clc1ccc(cc1)[S](=O)(=O)NC(=O)Nc2cc(Br)ccn2" 94G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1S(=O)(=O)NC(=O)Nc2cc(ccn2)Br)Cl" 94G SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1S(=O)(=O)NC(=O)Nc2cc(ccn2)Br)Cl" # 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 94G "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(4-bromopyridin-2-yl)carbamoyl]-4-chlorobenzene-1-sulfonamide" 94G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(4-bromanylpyridin-2-yl)-3-(4-chlorophenyl)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 94G "Create component" 2017-04-03 RCSB 94G "Initial release" 2019-01-09 RCSB #