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                    2008-10-14 
_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 N N 1  
255 C06 C09  SING N N 2  
255 C14 C28  SING N N 3  
255 C09 C27  DOUB N N 4  
255 C28 N22  DOUB N N 5  
255 C28 C29  SING N N 6  
255 N22 C15  SING N N 7  
255 C27 C29  SING N N 8  
255 C27 N23  SING N N 9  
255 C29 C16  DOUB N N 10 
255 N23 C19  SING N N 11 
255 C15 C18  DOUB N N 12 
255 C16 C18  SING N N 13 
255 C08 C19  DOUB N N 14 
255 C08 C05  SING N N 15 
255 C18 C17  SING N N 16 
255 C19 N21  SING N N 17 
255 C05 C04  DOUB N N 18 
255 N21 C07  DOUB Y N 19 
255 C17 C11  DOUB N N 20 
255 C17 C10  SING Y N 21 
255 C11 C13  SING N 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 N N 26 
255 C20 S31  SING Y N 27 
255 O26 S31  DOUB N N 28 
255 S31 O25  DOUB N N 29 
255 S31 N24  SING Y N 30 
255 N24 C30  SING N N 31 
255 C03 C30  SING Y N 32 
255 C30 C02  SING Y N 33 
255 C30 C01  SING Y N 34 
255 N24 HN24 SING Y N 35 
255 C01 H011 SING N N 36 
255 C01 H012 SING Y N 37 
255 C01 H013 SING Y N 38 
255 C02 H021 SING N N 39 
255 C02 H022 SING Y N 40 
255 C02 H023 SING N N 41 
255 C03 H031 SING Y N 42 
255 C03 H032 SING N N 43 
255 C03 H033 SING Y N 44 
255 C13 H13  SING Y 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 Y N 49 
255 C14 H14  SING Y N 50 
255 C06 H06  SING N N 51 
255 C09 H09  SING Y N 52 
255 C16 H16  SING N N 53 
255 N23 HN23 SING Y N 54 
255 C07 H07  SING N N 55 
255 C04 H04  SING Y N 56 
255 C05 H05  SING Y 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 InChI            InChI                1.02b InChI=1/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)/f/h27H 
255 InChIKey         InChI                1.02b GJTCKUKIFXWJKG-LELJVTLKCO                                                                                                                             
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                                                                                                 
# 
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 
# 
