data_4SP
# 
_chem_comp.id                                    4SP 
_chem_comp.name                                  
;O6-CYCLOHEXYLMETHOXY-2-(4'-SULPHAMOYLANILINO) PURINE
;
_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                     2002-07-21 
_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                     4SP 
_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        1H1S 
_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 
4SP C2   C2   C 0 1 Y N N 7.650  43.834 49.764 -2.223 -0.162 -1.764 C2   4SP 1  
4SP C8   C8   C 0 1 Y N N 10.475 46.491 51.933 -1.223 0.255  -6.065 C8   4SP 2  
4SP C10  C10  C 0 1 N N N 4.896  45.749 51.715 1.482  0.212  -1.133 C10  4SP 3  
4SP C11  C11  C 0 1 N N N 3.939  46.102 52.892 2.985  0.365  -0.893 C11  4SP 4  
4SP C12  C12  C 0 1 N N N 4.288  45.467 54.267 3.273  0.292  0.607  C12  4SP 5  
4SP C13  C13  C 0 1 N N N 3.397  45.857 55.441 4.776  0.445  0.847  C13  4SP 6  
4SP C14  C14  C 0 1 N N N 1.852  45.558 55.110 5.524  -0.679 0.128  C14  4SP 7  
4SP C15  C15  C 0 1 N N N 1.532  46.243 53.785 5.237  -0.605 -1.372 C15  4SP 8  
4SP C16  C16  C 0 1 N N N 2.450  45.872 52.565 3.734  -0.758 -1.611 C16  4SP 9  
4SP C19  C19  C 0 1 Y N N 4.435  40.813 47.888 -0.801 0.748  2.111  C19  4SP 10 
4SP C20  C20  C 0 1 Y N N 3.602  40.753 48.977 -1.259 -0.048 3.144  C20  4SP 11 
4SP C21  C21  C 0 1 Y N N 4.023  41.432 50.180 -2.291 -0.943 2.925  C21  4SP 12 
4SP C22  C22  C 0 1 Y N N 5.224  42.101 50.175 -2.874 -1.034 1.677  C22  4SP 13 
4SP N26  N26  N 0 1 N N N 1.063  40.498 49.846 -1.360 1.221  5.587  N26  4SP 14 
4SP N1   N1   N 0 1 Y N N 6.658  44.520 50.561 -0.911 -0.017 -1.628 N1   4SP 15 
4SP C6   C6   C 0 1 Y N N 7.080  45.467 51.369 -0.124 0.140  -2.684 C6   4SP 16 
4SP O6   O6   O 0 1 N N N 6.254  46.229 52.073 1.214  0.281  -2.535 O6   4SP 17 
4SP C5   C5   C 0 1 Y N N 8.465  45.767 51.540 -0.709 0.164  -3.960 C5   4SP 18 
4SP N7   N7   N 0 1 Y N N 9.232  46.729 52.256 -0.234 0.307  -5.222 N7   4SP 19 
4SP N9   N9   N 0 1 Y N N 10.588 45.505 51.047 -2.398 0.075  -5.396 N9   4SP 20 
4SP C4   C4   C 0 1 Y N N 9.362  45.111 50.814 -2.103 0.013  -4.057 C4   4SP 21 
4SP N3   N3   N 0 1 Y N N 8.879  44.099 49.970 -2.816 -0.145 -2.947 N3   4SP 22 
4SP N2   N2   N 0 1 N N N 7.286  42.856 48.978 -3.000 -0.330 -0.629 N2   4SP 23 
4SP C17  C17  C 0 1 Y N N 6.065  42.225 49.067 -2.416 -0.235 0.637  C17  4SP 24 
4SP C18  C18  C 0 1 Y N N 5.611  41.534 47.922 -1.376 0.658  0.859  C18  4SP 25 
4SP S23  S23  S 0 1 N N N 2.147  39.796 48.930 -0.523 0.070  4.740  S23  4SP 26 
4SP O24  O24  O 0 1 N N N 2.455  38.512 49.542 0.772  0.614  4.528  O24  4SP 27 
4SP O25  O25  O 0 1 N N N 1.553  39.740 47.599 -0.801 -1.163 5.387  O25  4SP 28 
4SP H8   H8   H 0 1 N N N 11.334 47.045 52.348 -1.128 0.341  -7.138 H8   4SP 29 
4SP H101 1H10 H 0 0 N N N 4.541  46.146 50.735 0.949  1.013  -0.621 H101 4SP 30 
4SP H102 2H10 H 0 0 N N N 4.876  44.666 51.451 1.149  -0.750 -0.746 H102 4SP 31 
4SP H11  H11  H 0 1 N N N 4.043  47.202 53.039 3.318  1.329  -1.280 H11  4SP 32 
4SP H121 1H12 H 0 0 N N N 5.354  45.678 54.518 2.739  1.093  1.119  H121 4SP 33 
4SP H122 2H12 H 0 0 N N N 4.318  44.356 54.171 2.940  -0.671 0.994  H122 4SP 34 
4SP H131 1H13 H 0 0 N N N 3.556  46.918 55.745 5.109  1.408  0.460  H131 4SP 35 
4SP H132 2H13 H 0 0 N N N 3.720  45.361 56.386 4.981  0.392  1.916  H132 4SP 36 
4SP H141 1H14 H 0 0 N N N 1.163  45.858 55.934 6.595  -0.569 0.299  H141 4SP 37 
4SP H142 2H14 H 0 0 N N N 1.609  44.470 55.108 5.191  -1.642 0.515  H142 4SP 38 
4SP H151 1H15 H 0 0 N N N 0.464  46.065 53.519 5.570  0.358  -1.759 H151 4SP 39 
4SP H152 2H15 H 0 0 N N N 1.525  47.349 53.926 5.770  -1.406 -1.884 H152 4SP 40 
4SP H161 1H16 H 0 0 N N N 2.264  44.829 52.216 3.401  -1.721 -1.225 H161 4SP 41 
4SP H162 2H16 H 0 0 N N N 2.145  46.419 51.643 3.529  -0.706 -2.681 H162 4SP 42 
4SP H19  H19  H 0 1 N N N 4.159  40.274 46.966 0.007  1.443  2.284  H19  4SP 43 
4SP H21  H21  H 0 1 N N N 3.393  41.414 51.085 -2.647 -1.564 3.734  H21  4SP 44 
4SP H22  H22  H 0 1 N N N 5.548  42.575 51.117 -3.683 -1.730 1.508  H22  4SP 45 
4SP H261 1H26 H 0 0 N N N 0.211  39.938 49.819 -1.104 1.434  6.498  H261 4SP 46 
4SP H262 2H26 H 0 0 N N N 0.847  41.398 49.417 -2.104 1.684  5.171  H262 4SP 47 
4SP H9   H9   H 0 1 N N N 11.446 45.136 50.637 -3.280 0.004  -5.793 H9   4SP 48 
4SP H2   H2   H 0 1 N N N 7.940  42.543 48.261 -3.949 -0.513 -0.713 H2   4SP 49 
4SP H18  H18  H 0 1 N N N 6.228  41.573 47.008 -1.017 1.281  0.053  H18  4SP 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 
4SP C2  N1   DOUB Y N 1  
4SP C2  N3   SING Y N 2  
4SP C2  N2   SING N N 3  
4SP C8  N7   DOUB Y N 4  
4SP C8  N9   SING Y N 5  
4SP C8  H8   SING N N 6  
4SP C10 C11  SING N N 7  
4SP C10 O6   SING N N 8  
4SP C10 H101 SING N N 9  
4SP C10 H102 SING N N 10 
4SP C11 C12  SING N N 11 
4SP C11 C16  SING N N 12 
4SP C11 H11  SING N N 13 
4SP C12 C13  SING N N 14 
4SP C12 H121 SING N N 15 
4SP C12 H122 SING N N 16 
4SP C13 C14  SING N N 17 
4SP C13 H131 SING N N 18 
4SP C13 H132 SING N N 19 
4SP C14 C15  SING N N 20 
4SP C14 H141 SING N N 21 
4SP C14 H142 SING N N 22 
4SP C15 C16  SING N N 23 
4SP C15 H151 SING N N 24 
4SP C15 H152 SING N N 25 
4SP C16 H161 SING N N 26 
4SP C16 H162 SING N N 27 
4SP C19 C20  DOUB Y N 28 
4SP C19 C18  SING Y N 29 
4SP C19 H19  SING N N 30 
4SP C20 C21  SING Y N 31 
4SP C20 S23  SING N N 32 
4SP C21 C22  DOUB Y N 33 
4SP C21 H21  SING N N 34 
4SP C22 C17  SING Y N 35 
4SP C22 H22  SING N N 36 
4SP N26 S23  SING N N 37 
4SP N26 H261 SING N N 38 
4SP N26 H262 SING N N 39 
4SP N1  C6   SING Y N 40 
4SP C6  O6   SING N N 41 
4SP C6  C5   DOUB Y N 42 
4SP C5  N7   SING Y N 43 
4SP C5  C4   SING Y N 44 
4SP N9  C4   SING Y N 45 
4SP N9  H9   SING N N 46 
4SP C4  N3   DOUB Y N 47 
4SP N2  C17  SING N N 48 
4SP N2  H2   SING N N 49 
4SP C17 C18  DOUB Y N 50 
4SP C18 H18  SING N N 51 
4SP S23 O24  DOUB N N 52 
4SP 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 
4SP SMILES           ACDLabs              10.04 O=S(=O)(N)c1ccc(cc1)Nc3nc2c(ncn2)c(n3)OCC4CCCCC4                                                                                                                                 
4SP InChI            InChI                1.02b InChI=1/C18H22N6O3S/c19-28(25,26)14-8-6-13(7-9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,19,25,26)(H2,20,21,22,23,24)/f/h21-22H,19H2 
4SP InChIKey         InChI                1.02b OWXORKPNCHJYOF-JFRKDZMVCC                                                                                                                                                        
4SP SMILES_CANONICAL CACTVS               3.341 N[S](=O)(=O)c1ccc(Nc2nc3[nH]cnc3c(OCC4CCCCC4)n2)cc1                                                                                                                              
4SP SMILES           CACTVS               3.341 N[S](=O)(=O)c1ccc(Nc2nc3[nH]cnc3c(OCC4CCCCC4)n2)cc1                                                                                                                              
4SP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1Nc2nc3c(c(n2)OCC4CCCCC4)nc[nH]3)S(=O)(=O)N                                                                                                                              
4SP SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1Nc2nc3c(c(n2)OCC4CCCCC4)nc[nH]3)S(=O)(=O)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 
4SP "SYSTEMATIC NAME" ACDLabs              10.04 4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzenesulfonamide 
4SP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino]benzenesulfonamide 
# 
