data_255 # _chem_comp.id 255 _chem_comp.name "N-(tert-butyl)-4-[5-(pyridin-2-ylamino)quinolin-3-yl]benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H24 N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-09-24 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 432.538 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 255 _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 2R9S _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 255 O25 O25 O 0 1 N N N 46.974 -20.056 38.443 5.631 -0.359 2.089 O25 255 1 255 S31 S31 S 0 1 N N N 48.494 -19.945 37.792 5.051 0.460 1.082 S31 255 2 255 O26 O26 O 0 1 N N N 48.826 -21.318 36.926 4.926 1.870 1.203 O26 255 3 255 N24 N24 N 0 1 N N N 49.653 -19.766 39.054 5.918 0.184 -0.302 N24 255 4 255 C30 C30 C 0 1 N N N 49.045 -19.063 40.201 5.608 0.933 -1.522 C30 255 5 255 C01 C01 C 0 1 N N N 48.661 -20.091 41.286 4.125 0.769 -1.859 C01 255 6 255 C02 C02 C 0 1 N N N 50.057 -18.052 40.786 5.920 2.415 -1.303 C02 255 7 255 C03 C03 C 0 1 N N N 47.775 -18.312 39.734 6.456 0.399 -2.678 C03 255 8 255 C20 C20 C 0 1 Y N N 48.574 -18.502 36.689 3.425 -0.163 0.811 C20 255 9 255 C13 C13 C 0 1 Y N N 47.331 -18.064 35.906 3.205 -1.528 0.786 C13 255 10 255 C11 C11 C 0 1 Y N N 47.401 -16.849 34.978 1.933 -2.021 0.575 C11 255 11 255 C17 C17 C 0 1 Y N N 48.715 -16.069 34.831 0.870 -1.140 0.387 C17 255 12 255 C10 C10 C 0 1 Y N N 49.958 -16.508 35.614 1.097 0.235 0.413 C10 255 13 255 C12 C12 C 0 1 Y N N 49.888 -17.722 36.542 2.372 0.716 0.631 C12 255 14 255 C18 C18 C 0 1 Y N N 48.784 -14.856 33.905 -0.500 -1.664 0.159 C18 255 15 255 C15 C15 C 0 1 Y N N 50.104 -14.498 33.203 -0.732 -3.047 0.132 C15 255 16 255 N22 N22 N 0 1 Y N N 50.173 -13.296 32.285 -1.929 -3.537 -0.068 N22 255 17 255 C28 C28 C 0 1 Y N N 48.955 -12.455 32.060 -2.990 -2.744 -0.255 C28 255 18 255 C14 C14 C 0 1 Y N N 49.026 -11.234 31.127 -4.267 -3.290 -0.467 C14 255 19 255 C06 C06 C 0 1 Y N N 47.770 -10.365 30.895 -5.339 -2.471 -0.656 C06 255 20 255 C09 C09 C 0 1 Y N N 46.444 -10.723 31.598 -5.198 -1.087 -0.644 C09 255 21 255 C27 C27 C 0 1 Y N N 46.373 -11.941 32.528 -3.963 -0.508 -0.439 C27 255 22 255 C29 C29 C 0 1 Y N N 47.633 -12.812 32.762 -2.836 -1.335 -0.240 C29 255 23 255 C16 C16 C 0 1 Y N N 47.564 -14.014 33.680 -1.562 -0.789 -0.023 C16 255 24 255 N23 N23 N 0 1 N N N 45.120 -12.275 33.190 -3.828 0.878 -0.429 N23 255 25 255 C19 C19 C 0 1 Y N N 44.400 -11.255 33.935 -4.917 1.680 -0.105 C19 255 26 255 N21 N21 N 0 1 Y N N 43.216 -11.631 34.757 -6.061 1.118 0.259 N21 255 27 255 C07 C07 C 0 1 Y N N 42.469 -10.574 35.529 -7.117 1.843 0.575 C07 255 28 255 C04 C04 C 0 1 Y N N 42.928 -9.112 35.469 -7.067 3.222 0.538 C04 255 29 255 C05 C05 C 0 1 Y N N 44.119 -8.734 34.641 -5.887 3.850 0.162 C05 255 30 255 C08 C08 C 0 1 Y N N 44.862 -9.786 33.873 -4.794 3.064 -0.159 C08 255 31 255 HN24 HN24 H 0 0 N N N 49.964 -20.670 39.348 6.631 -0.474 -0.305 HN24 255 32 255 H011 1H01 H 0 0 N N N 48.570 -21.088 40.831 3.525 1.336 -1.146 H011 255 33 255 H012 2H01 H 0 0 N N N 49.440 -20.112 42.063 3.938 1.139 -2.867 H012 255 34 255 H013 3H01 H 0 0 N N N 47.700 -19.805 41.738 3.854 -0.285 -1.803 H013 255 35 255 H021 1H02 H 0 0 N N N 50.816 -17.812 40.027 6.938 2.521 -0.928 H021 255 36 255 H022 2H02 H 0 0 N N N 49.529 -17.133 41.080 5.823 2.950 -2.248 H022 255 37 255 H023 3H02 H 0 0 N N N 50.546 -18.492 41.668 5.220 2.831 -0.577 H023 255 38 255 H031 1H03 H 0 0 N N N 47.116 -18.134 40.596 6.234 -0.656 -2.834 H031 255 39 255 H032 2H03 H 0 0 N N N 48.062 -17.349 39.287 6.225 0.957 -3.586 H032 255 40 255 H033 3H03 H 0 0 N N N 47.244 -18.920 38.986 7.513 0.516 -2.438 H033 255 41 255 H13 H13 H 0 1 N N N 46.406 -18.613 36.009 4.030 -2.210 0.932 H13 255 42 255 H11 H11 H 0 1 N N N 46.525 -16.540 34.426 1.763 -3.087 0.555 H11 255 43 255 H10 H10 H 0 1 N N N 50.883 -15.960 35.510 0.276 0.922 0.268 H10 255 44 255 H12 H12 H 0 1 N N N 50.763 -18.031 37.094 2.549 1.781 0.652 H12 255 45 255 H15 H15 H 0 1 N N N 50.983 -15.104 33.365 0.097 -3.724 0.278 H15 255 46 255 H14 H14 H 0 1 N N N 49.954 -10.984 30.634 -4.400 -4.362 -0.480 H14 255 47 255 H06 H06 H 0 1 N N N 47.820 -9.507 30.241 -6.315 -2.903 -0.818 H06 255 48 255 H09 H09 H 0 1 N N N 45.566 -10.116 31.435 -6.064 -0.460 -0.797 H09 255 49 255 H16 H16 H 0 1 N N N 46.636 -14.265 34.173 -1.411 0.280 -0.005 H16 255 50 255 HN23 HN23 H 0 0 N N N 44.755 -13.204 33.132 -2.975 1.284 -0.649 HN23 255 51 255 H07 H07 H 0 1 N N N 41.610 -10.846 36.125 -8.033 1.350 0.867 H07 255 52 255 H04 H04 H 0 1 N N N 42.393 -8.355 36.023 -7.937 3.807 0.797 H04 255 53 255 H05 H05 H 0 1 N N N 44.442 -7.704 34.598 -5.822 4.927 0.125 H05 255 54 255 H08 H08 H 0 1 N N N 45.721 -9.514 33.277 -3.860 3.520 -0.451 H08 255 55 # 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 255 C06 C14 DOUB Y N 1 255 C06 C09 SING Y N 2 255 C14 C28 SING Y N 3 255 C09 C27 DOUB Y N 4 255 C28 N22 DOUB Y N 5 255 C28 C29 SING Y N 6 255 N22 C15 SING Y N 7 255 C27 C29 SING Y N 8 255 C27 N23 SING N N 9 255 C29 C16 DOUB Y N 10 255 N23 C19 SING N N 11 255 C15 C18 DOUB Y N 12 255 C16 C18 SING Y N 13 255 C08 C19 DOUB Y N 14 255 C08 C05 SING Y N 15 255 C18 C17 SING Y N 16 255 C19 N21 SING Y N 17 255 C05 C04 DOUB Y N 18 255 N21 C07 DOUB Y N 19 255 C17 C11 DOUB Y N 20 255 C17 C10 SING Y N 21 255 C11 C13 SING Y N 22 255 C04 C07 SING Y N 23 255 C10 C12 DOUB Y N 24 255 C13 C20 DOUB Y N 25 255 C12 C20 SING Y N 26 255 C20 S31 SING N N 27 255 O26 S31 DOUB N N 28 255 S31 O25 DOUB N N 29 255 S31 N24 SING N N 30 255 N24 C30 SING N N 31 255 C03 C30 SING N N 32 255 C30 C02 SING N N 33 255 C30 C01 SING N N 34 255 N24 HN24 SING N N 35 255 C01 H011 SING N N 36 255 C01 H012 SING N N 37 255 C01 H013 SING N N 38 255 C02 H021 SING N N 39 255 C02 H022 SING N N 40 255 C02 H023 SING N N 41 255 C03 H031 SING N N 42 255 C03 H032 SING N N 43 255 C03 H033 SING N N 44 255 C13 H13 SING N N 45 255 C11 H11 SING N N 46 255 C10 H10 SING N N 47 255 C12 H12 SING N N 48 255 C15 H15 SING N N 49 255 C14 H14 SING N N 50 255 C06 H06 SING N N 51 255 C09 H09 SING N N 52 255 C16 H16 SING N N 53 255 N23 HN23 SING N N 54 255 C07 H07 SING N N 55 255 C04 H04 SING N N 56 255 C05 H05 SING N N 57 255 C08 H08 SING N N 58 # 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 255 SMILES ACDLabs 10.04 "O=S(=O)(NC(C)(C)C)c1ccc(cc1)c2cc3c(cccc3nc2)Nc4ncccc4" 255 SMILES_CANONICAL CACTVS 3.341 "CC(C)(C)N[S](=O)(=O)c1ccc(cc1)c2cnc3cccc(Nc4ccccn4)c3c2" 255 SMILES CACTVS 3.341 "CC(C)(C)N[S](=O)(=O)c1ccc(cc1)c2cnc3cccc(Nc4ccccn4)c3c2" 255 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(C)NS(=O)(=O)c1ccc(cc1)c2cc3c(cccc3Nc4ccccn4)nc2" 255 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)(C)NS(=O)(=O)c1ccc(cc1)c2cc3c(cccc3Nc4ccccn4)nc2" 255 InChI InChI 1.03 "InChI=1S/C24H24N4O2S/c1-24(2,3)28-31(29,30)19-12-10-17(11-13-19)18-15-20-21(26-16-18)7-6-8-22(20)27-23-9-4-5-14-25-23/h4-16,28H,1-3H3,(H,25,27)" 255 InChIKey InChI 1.03 GJTCKUKIFXWJKG-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 255 "SYSTEMATIC NAME" ACDLabs 10.04 "N-tert-butyl-4-[5-(pyridin-2-ylamino)quinolin-3-yl]benzenesulfonamide" 255 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-tert-butyl-4-[5-(pyridin-2-ylamino)quinolin-3-yl]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 255 "Create component" 2007-09-24 RCSB 255 "Modify aromatic_flag" 2011-06-04 RCSB 255 "Modify descriptor" 2011-06-04 RCSB #