data_N76
# 
_chem_comp.id                                    N76 
_chem_comp.name                                  3-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)-BENZENESULFONAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H22 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                     2003-06-26 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        402.471 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     N76 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1OIU 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
N76 C2   C2   C 0 1 Y N N 7.916  43.612 49.851 2.317  -0.113 -0.638 C2   N76 1  
N76 C8   C8   C 0 1 Y N N 10.552 46.441 52.042 3.556  0.309  -4.876 C8   N76 2  
N76 C10  C10  C 0 1 N N N 4.867  45.351 51.907 -1.217 -0.292 -1.959 C10  N76 3  
N76 C11  C11  C 0 1 N N N 4.024  45.862 53.057 -2.643 -0.362 -2.510 C11  N76 4  
N76 C12  C12  C 0 1 N N N 2.562  45.545 52.750 -2.961 0.926  -3.269 C12  N76 5  
N76 C13  C13  C 0 1 N N N 1.682  46.009 53.912 -4.387 0.856  -3.820 C13  N76 6  
N76 C14  C14  C 0 1 N N N 2.117  45.379 55.232 -5.373 0.689  -2.662 C14  N76 7  
N76 C15  C15  C 0 1 N N N 3.601  45.606 55.528 -5.055 -0.600 -1.903 C15  N76 8  
N76 C16  C16  C 0 1 N N N 4.473  45.174 54.353 -3.629 -0.529 -1.352 C16  N76 9  
N76 C19  C19  C 0 1 Y N N 3.980  40.709 48.537 -0.923 -1.005 3.069  C19  N76 10 
N76 C20  C20  C 0 1 Y N N 4.808  40.917 47.437 0.072  -0.176 3.554  C20  N76 11 
N76 N2   N2   N 0 1 N N N 7.626  42.611 48.993 2.436  -0.209 0.739  N2   N76 12 
N76 C21  C21  C 0 1 Y N N 6.032  41.558 47.621 1.185  0.093  2.782  C21  N76 13 
N76 C22  C22  C 0 1 Y N N 6.423  41.998 48.884 1.308  -0.476 1.521  C22  N76 14 
N76 N26  N26  N 0 1 N N N 4.043  38.860 46.008 0.607  -0.509 6.236  N26  N76 15 
N76 N1   N1   N 0 1 Y N N 6.935  44.228 50.551 1.108  -0.172 -1.183 N1   N76 16 
N76 C6   C6   C 0 1 Y N N 7.196  45.231 51.425 0.942  -0.080 -2.495 C6   N76 17 
N76 O6   O6   O 0 1 N N N 6.192  45.827 52.109 -0.296 -0.136 -3.041 O6   N76 18 
N76 C5   C5   C 0 1 Y N N 8.584  45.672 51.622 2.076  0.072  -3.308 C5   N76 19 
N76 N7   N7   N 0 1 Y N N 9.223  46.619 52.398 2.281  0.190  -4.643 N7   N76 20 
N76 N9   N9   N 0 1 Y N N 10.811 45.437 51.102 4.250  0.274  -3.702 N9   N76 21 
N76 C4   C4   C 0 1 Y N N 9.555  44.966 50.841 3.337  0.124  -2.688 C4   N76 22 
N76 N3   N3   N 0 1 Y N N 9.210  43.969 49.998 3.413  0.029  -1.366 N3   N76 23 
N76 C17  C17  C 0 1 Y N N 5.598  41.774 49.986 0.307  -1.308 1.037  C17  N76 24 
N76 C18  C18  C 0 1 Y N N 4.375  41.131 49.810 -0.805 -1.569 1.812  C18  N76 25 
N76 S23  S23  S 0 1 N N N 4.351  40.427 45.966 -0.082 0.539  5.156  S23  N76 26 
N76 O24  O24  O 0 1 N N N 5.381  40.674 45.007 0.753  1.689  5.147  O24  N76 27 
N76 O25  O25  O 0 1 N N N 3.165  41.150 45.615 -1.472 0.536  5.448  O25  N76 28 
N76 H8   H8   H 0 1 N N N 11.328 47.033 52.459 3.999  0.419  -5.854 H8   N76 29 
N76 H101 1H10 H 0 0 N N N 4.472  45.731 50.953 -0.990 -1.210 -1.419 H101 N76 30 
N76 H102 2H10 H 0 0 N N N 4.850  44.252 51.870 -1.131 0.558  -1.283 H102 N76 31 
N76 H11  H11  H 0 1 N N N 4.142  46.948 53.183 -2.729 -1.213 -3.186 H11  N76 32 
N76 H121 1H12 H 0 0 N N N 2.259  46.067 51.830 -2.875 1.777  -2.593 H121 N76 33 
N76 H122 2H12 H 0 0 N N N 2.444  44.460 52.613 -2.259 1.045  -4.094 H122 N76 34 
N76 H131 1H13 H 0 0 N N N 1.752  47.103 53.998 -4.473 0.005  -4.496 H131 N76 35 
N76 H132 2H13 H 0 0 N N N 0.647  45.697 53.706 -4.614 1.774  -4.360 H132 N76 36 
N76 H141 1H14 H 0 0 N N N 1.928  44.296 55.186 -6.389 0.638  -3.054 H141 N76 37 
N76 H142 2H14 H 0 0 N N N 1.539  45.856 56.037 -5.286 1.539  -1.985 H142 N76 38 
N76 H151 1H15 H 0 0 N N N 3.882  45.022 56.417 -5.141 -1.450 -2.579 H151 N76 39 
N76 H152 2H15 H 0 0 N N N 3.760  46.681 55.702 -5.757 -0.719 -1.078 H152 N76 40 
N76 H161 1H16 H 0 0 N N N 4.395  44.084 54.228 -3.402 -1.448 -0.811 H161 N76 41 
N76 H162 2H16 H 0 0 N N N 5.514  45.463 54.562 -3.542 0.320  -0.676 H162 N76 42 
N76 H19  H19  H 0 1 N N N 3.043  40.227 48.408 -1.794 -1.211 3.673  H19  N76 43 
N76 HN21 1HN2 H 0 0 N N N 8.314  41.876 49.158 3.302  -0.091 1.160  HN21 N76 44 
N76 H21  H21  H 0 1 N N N 6.674  41.713 46.790 1.962  0.740  3.161  H21  N76 45 
N76 H261 1H26 H 0 0 N N N 3.024  38.710 46.012 0.622  -0.291 7.181  H261 N76 46 
N76 H262 2H26 H 0 0 N N N 4.453  38.407 45.179 0.992  -1.343 5.924  H262 N76 47 
N76 HN9  HN9  H 0 1 N N N 11.697 45.125 50.704 5.212  0.342  -3.602 HN9  N76 48 
N76 H17  H17  H 0 1 N N N 5.900  42.091 50.953 0.398  -1.749 0.056  H17  N76 49 
N76 H18  H18  H 0 1 N N N 3.741  40.961 50.645 -1.584 -2.216 1.436  H18  N76 50 
# 
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 
N76 C2  N2   SING N N 1  
N76 C2  N1   DOUB Y N 2  
N76 C2  N3   SING Y N 3  
N76 C8  N7   DOUB Y N 4  
N76 C8  N9   SING Y N 5  
N76 C8  H8   SING N N 6  
N76 C10 C11  SING N N 7  
N76 C10 O6   SING N N 8  
N76 C10 H101 SING N N 9  
N76 C10 H102 SING N N 10 
N76 C11 C12  SING N N 11 
N76 C11 C16  SING N N 12 
N76 C11 H11  SING N N 13 
N76 C12 C13  SING N N 14 
N76 C12 H121 SING N N 15 
N76 C12 H122 SING N N 16 
N76 C13 C14  SING N N 17 
N76 C13 H131 SING N N 18 
N76 C13 H132 SING N N 19 
N76 C14 C15  SING N N 20 
N76 C14 H141 SING N N 21 
N76 C14 H142 SING N N 22 
N76 C15 C16  SING N N 23 
N76 C15 H151 SING N N 24 
N76 C15 H152 SING N N 25 
N76 C16 H161 SING N N 26 
N76 C16 H162 SING N N 27 
N76 C19 C20  DOUB Y N 28 
N76 C19 C18  SING Y N 29 
N76 C19 H19  SING N N 30 
N76 C20 C21  SING Y N 31 
N76 C20 S23  SING N N 32 
N76 N2  C22  SING N N 33 
N76 N2  HN21 SING N N 34 
N76 C21 C22  DOUB Y N 35 
N76 C21 H21  SING N N 36 
N76 C22 C17  SING Y N 37 
N76 N26 S23  SING N N 38 
N76 N26 H261 SING N N 39 
N76 N26 H262 SING N N 40 
N76 N1  C6   SING Y N 41 
N76 C6  O6   SING N N 42 
N76 C6  C5   DOUB Y N 43 
N76 C5  N7   SING Y N 44 
N76 C5  C4   SING Y N 45 
N76 N9  C4   SING Y N 46 
N76 N9  HN9  SING N N 47 
N76 C4  N3   DOUB Y N 48 
N76 C17 C18  DOUB Y N 49 
N76 C17 H17  SING N N 50 
N76 C18 H18  SING N N 51 
N76 S23 O24  DOUB N N 52 
N76 S23 O25  DOUB N N 53 
# 
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 
N76 SMILES           ACDLabs              10.04 O=S(=O)(N)c1cccc(c1)Nc3nc2c(ncn2)c(n3)OCC4CCCCC4                                                                                                                                       
N76 InChI            InChI                1.02b InChI=1/C18H22N6O3S/c19-28(25,26)14-8-4-7-13(9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-5-2-1-3-6-12/h4,7-9,11-12H,1-3,5-6,10H2,(H2,19,25,26)(H2,20,21,22,23,24)/f/h21-22H,19H2 
N76 InChIKey         InChI                1.02b BKDUVKJYBJDZQW-JFRKDZMVCR                                                                                                                                                              
N76 SMILES_CANONICAL CACTVS               3.341 N[S](=O)(=O)c1cccc(Nc2nc3[nH]cnc3c(OCC4CCCCC4)n2)c1                                                                                                                                    
N76 SMILES           CACTVS               3.341 N[S](=O)(=O)c1cccc(Nc2nc3[nH]cnc3c(OCC4CCCCC4)n2)c1                                                                                                                                    
N76 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)S(=O)(=O)N)Nc2nc3c(c(n2)OCC4CCCCC4)nc[nH]3                                                                                                                                  
N76 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)S(=O)(=O)N)Nc2nc3c(c(n2)OCC4CCCCC4)nc[nH]3                                                                                                                                  
# 
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 
N76 "SYSTEMATIC NAME" ACDLabs              10.04 3-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzenesulfonamide 
N76 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-[[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino]benzenesulfonamide 
# 
