data_SKE # _chem_comp.id SKE _chem_comp.name "4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H12 F2 N6 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-08-19 _chem_comp.pdbx_modified_date 2011-07-29 _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 394.356 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SKE _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 3AMA _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 SKE S S S 0 1 N N N -28.683 10.097 11.922 -6.370 -0.013 -0.056 S SKE 1 SKE C1 C1 C 0 1 Y N N -32.156 9.883 3.754 1.190 1.725 0.150 C1 SKE 2 SKE F1 F1 F 0 1 N N N -28.760 11.768 5.163 4.472 0.305 -2.335 F1 SKE 3 SKE N1 N1 N 0 1 N N N -32.705 9.984 2.527 1.291 3.095 0.266 N1 SKE 4 SKE O1 O1 O 0 1 N N N -29.520 10.072 13.144 -7.056 -1.257 -0.036 O1 SKE 5 SKE C2 C2 C 0 1 Y N N -31.935 9.710 5.865 0.356 -0.269 -0.054 C2 SKE 6 SKE F2 F2 F 0 1 N N N -28.077 7.787 2.643 4.673 -0.214 2.399 F2 SKE 7 SKE N2 N2 N 0 1 Y N N -32.847 9.761 4.884 0.074 1.036 0.046 N2 SKE 8 SKE O2 O2 O 0 1 N N N -27.941 11.400 11.795 -6.584 0.977 -1.053 O2 SKE 9 SKE C3 C3 C 0 1 Y N N -31.404 9.689 8.232 -1.949 -0.990 -0.155 C3 SKE 10 SKE N3 N3 N 0 1 N N N -32.244 9.578 7.180 -0.584 -1.290 -0.180 N3 SKE 11 SKE O3 O3 O 0 1 N N N -29.941 10.009 1.988 3.898 2.279 0.397 O3 SKE 12 SKE C4 C4 C 0 1 Y N N -30.006 9.734 8.100 -2.855 -1.914 0.350 C4 SKE 13 SKE N4 N4 N 0 1 N N N -27.601 8.889 11.962 -6.679 0.715 1.399 N4 SKE 14 SKE C5 C5 C 0 1 Y N N -29.185 9.856 9.230 -4.202 -1.613 0.378 C5 SKE 15 SKE N5 N5 N 0 1 Y N N -30.718 9.766 5.314 1.656 -0.434 -0.015 N5 SKE 16 SKE C6 C6 C 0 1 Y N N -29.749 9.928 10.500 -4.650 -0.393 -0.095 C6 SKE 17 SKE N6 N6 N 0 1 Y N N -30.852 9.900 4.069 2.228 0.841 0.117 N6 SKE 18 SKE C7 C7 C 0 1 Y N N -31.138 9.894 10.641 -3.750 0.529 -0.598 C7 SKE 19 SKE C8 C8 C 0 1 Y N N -31.964 9.769 9.519 -2.402 0.234 -0.629 C8 SKE 20 SKE C9 C9 C 0 1 N N N -29.805 9.972 3.219 3.542 1.134 0.195 C9 SKE 21 SKE C10 C10 C 0 1 Y N N -28.426 9.791 3.883 4.545 0.067 0.035 C10 SKE 22 SKE C11 C11 C 0 1 Y N N -27.994 10.700 4.854 4.976 -0.309 -1.242 C11 SKE 23 SKE C12 C12 C 0 1 Y N N -26.761 10.513 5.489 5.918 -1.311 -1.383 C12 SKE 24 SKE C13 C13 C 0 1 Y N N -25.977 9.402 5.164 6.434 -1.941 -0.265 C13 SKE 25 SKE C14 C14 C 0 1 Y N N -26.419 8.488 4.201 6.015 -1.576 1.001 C14 SKE 26 SKE C15 C15 C 0 1 Y N N -27.645 8.681 3.563 5.078 -0.573 1.161 C15 SKE 27 SKE HN1 HN1 H 0 1 N N N -33.702 9.953 2.604 2.164 3.513 0.333 HN1 SKE 28 SKE HN1A HN1A H 0 0 N N N -32.430 10.850 2.109 0.490 3.642 0.280 HN1A SKE 29 SKE HN3 HN3 H 0 1 N N N -33.200 9.376 7.394 -0.291 -2.208 -0.286 HN3 SKE 30 SKE H4 H4 H 0 1 N N N -29.559 9.674 7.119 -2.506 -2.867 0.719 H4 SKE 31 SKE HN4 HN4 H 0 1 N N N -27.011 8.996 12.762 -7.311 0.316 2.017 HN4 SKE 32 SKE HN4A HN4A H 0 0 N N N -28.081 8.013 12.016 -6.227 1.541 1.634 HN4A SKE 33 SKE H5 H5 H 0 1 N N N -28.112 9.894 9.114 -4.907 -2.331 0.771 H5 SKE 34 SKE H7 H7 H 0 1 N N N -31.578 9.965 11.625 -4.103 1.481 -0.967 H7 SKE 35 SKE H8 H8 H 0 1 N N N -33.036 9.734 9.642 -1.699 0.956 -1.019 H8 SKE 36 SKE H12 H12 H 0 1 N N N -26.417 11.223 6.226 6.251 -1.602 -2.368 H12 SKE 37 SKE H13 H13 H 0 1 N N N -25.028 9.249 5.657 7.170 -2.724 -0.382 H13 SKE 38 SKE H14 H14 H 0 1 N N N -25.810 7.632 3.951 6.423 -2.074 1.868 H14 SKE 39 # 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 SKE C6 S SING N N 1 SKE O2 S DOUB N N 2 SKE S N4 SING N N 3 SKE S O1 DOUB N N 4 SKE N1 C1 SING N N 5 SKE C1 N6 SING Y N 6 SKE C1 N2 DOUB Y N 7 SKE C11 F1 SING N N 8 SKE N1 HN1 SING N N 9 SKE N1 HN1A SING N N 10 SKE N2 C2 SING Y N 11 SKE N5 C2 DOUB Y N 12 SKE C2 N3 SING N N 13 SKE F2 C15 SING N N 14 SKE N3 C3 SING N N 15 SKE C4 C3 DOUB Y N 16 SKE C3 C8 SING Y N 17 SKE N3 HN3 SING N N 18 SKE O3 C9 DOUB N N 19 SKE C4 C5 SING Y N 20 SKE C4 H4 SING N N 21 SKE N4 HN4 SING N N 22 SKE N4 HN4A SING N N 23 SKE C5 C6 DOUB Y N 24 SKE C5 H5 SING N N 25 SKE N6 N5 SING Y N 26 SKE C6 C7 SING Y N 27 SKE C9 N6 SING N N 28 SKE C8 C7 DOUB Y N 29 SKE C7 H7 SING N N 30 SKE C8 H8 SING N N 31 SKE C9 C10 SING N N 32 SKE C15 C10 DOUB Y N 33 SKE C10 C11 SING Y N 34 SKE C11 C12 DOUB Y N 35 SKE C13 C12 SING Y N 36 SKE C12 H12 SING N N 37 SKE C14 C13 DOUB Y N 38 SKE C13 H13 SING N N 39 SKE C15 C14 SING Y N 40 SKE C14 H14 SING N N 41 # 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 SKE SMILES ACDLabs 12.01 "O=C(c1c(F)cccc1F)n2nc(nc2N)Nc3ccc(cc3)S(=O)(=O)N" SKE SMILES_CANONICAL CACTVS 3.370 "Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=O)c3c(F)cccc3F" SKE SMILES CACTVS 3.370 "Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=O)c3c(F)cccc3F" SKE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(c(c(c1)F)C(=O)n2c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)N)F" SKE SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(c(c(c1)F)C(=O)n2c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)N)F" SKE InChI InChI 1.03 "InChI=1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22)" SKE InChIKey InChI 1.03 KDKUVYLMPJIGKA-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 SKE "SYSTEMATIC NAME" ACDLabs 12.01 "4-{[5-amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-yl]amino}benzenesulfonamide" SKE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-[[5-azanyl-1-(2,6-difluorophenyl)carbonyl-1,2,4-triazol-3-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 SKE "Create component" 2010-08-19 PDBJ SKE "Modify aromatic_flag" 2011-06-04 RCSB SKE "Modify descriptor" 2011-06-04 RCSB #