data_N20
# 
_chem_comp.id                                    N20 
_chem_comp.name                                  "6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H21 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-06-10 
_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                        339.392 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     N20 
_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        1OI9 
_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 
N20 C2   C2   C 0 1 Y N N 7.943  43.794 49.804 1.342  0.135  -2.040 C2   N20 1  
N20 O23  O23  O 0 1 N N N 2.875  40.074 48.952 3.864  -0.265 3.758  O23  N20 2  
N20 C8   C8   C 0 1 Y N N 10.683 46.487 52.023 -2.080 -0.133 -4.849 C8   N20 3  
N20 C10  C10  C 0 1 N N N 4.933  45.943 51.686 -1.220 -0.237 0.710  C10  N20 4  
N20 C11  C11  C 0 1 N N N 4.036  46.189 52.893 -2.269 -0.390 1.812  C11  N20 5  
N20 C12  C12  C 0 1 N N N 2.607  45.753 52.548 -1.581 -0.363 3.179  C12  N20 6  
N20 C13  C13  C 0 1 N N N 1.634  45.891 53.731 -2.631 -0.516 4.281  C13  N20 7  
N20 C14  C14  C 0 1 N N N 2.195  45.358 55.054 -3.634 0.635  4.193  C14  N20 8  
N20 C15  C15  C 0 1 N N N 3.634  45.815 55.317 -4.322 0.608  2.827  C15  N20 9  
N20 C16  C16  C 0 1 N N N 4.540  45.460 54.142 -3.273 0.761  1.724  C16  N20 10 
N20 C19  C19  C 0 1 Y N N 4.464  41.348 50.069 4.279  0.757  1.651  C19  N20 11 
N20 C20  C20  C 0 1 Y N N 4.028  40.724 48.909 3.566  -0.136 2.437  C20  N20 12 
N20 C21  C21  C 0 1 Y N N 4.766  40.807 47.734 2.555  -0.901 1.877  C21  N20 13 
N20 C22  C22  C 0 1 Y N N 5.974  41.513 47.750 2.248  -0.766 0.537  C22  N20 14 
N20 N1   N1   N 0 1 Y N N 6.990  44.461 50.504 0.381  -0.005 -1.136 N1   N20 15 
N20 C6   C6   C 0 1 Y N N 7.275  45.439 51.388 -0.889 -0.124 -1.497 C6   N20 16 
N20 O6   O6   O 0 1 N N N 6.295  46.109 52.070 -1.862 -0.262 -0.566 O6   N20 17 
N20 C5   C5   C 0 1 Y N N 8.684  45.792 51.576 -1.203 -0.109 -2.865 C5   N20 18 
N20 N7   N7   N 0 1 Y N N 9.344  46.707 52.349 -2.351 -0.208 -3.579 N7   N20 19 
N20 N9   N9   N 0 1 Y N N 10.938 45.497 51.072 -0.736 0.017  -5.030 N9   N20 20 
N20 C4   C4   C 0 1 Y N N 9.643  45.060 50.801 -0.153 0.035  -3.788 C4   N20 21 
N20 N3   N3   N 0 1 Y N N 9.266  44.082 49.948 1.091  0.154  -3.340 N3   N20 22 
N20 N2   N2   N 0 1 N N N 7.575  42.824 48.926 2.654  0.261  -1.610 N2   N20 23 
N20 C17  C17  C 0 1 Y N N 6.403  42.144 48.925 2.960  0.127  -0.250 C17  N20 24 
N20 C18  C18  C 0 1 Y N N 5.642  42.057 50.083 3.977  0.889  0.310  C18  N20 25 
N20 H23  H23  H 0 1 N N N 3.045  39.099 48.946 3.315  0.373  4.232  H23  N20 26 
N20 H8   H8   H 0 1 N N N 11.467 47.043 52.474 -2.810 -0.183 -5.642 H8   N20 27 
N20 H101 1H10 H 0 0 N N N 4.685  46.662 50.891 -0.505 -1.058 0.772  H101 N20 28 
N20 H102 2H10 H 0 0 N N N 4.777  44.920 51.313 -0.697 0.710  0.835  H102 N20 29 
N20 H11  H11  H 0 1 N N N 4.052  47.264 53.128 -2.792 -1.338 1.687  H11  N20 30 
N20 H121 1H12 H 0 0 N N N 2.241  46.376 51.719 -0.866 -1.184 3.241  H121 N20 31 
N20 H122 2H12 H 0 0 N N N 2.645  44.688 52.276 -1.058 0.584  3.304  H122 N20 32 
N20 H131 1H13 H 0 0 N N N 1.393  46.956 53.860 -3.154 -1.464 4.156  H131 N20 33 
N20 H132 2H13 H 0 0 N N N 0.747  45.286 53.491 -2.141 -0.497 5.255  H132 N20 34 
N20 H141 1H14 H 0 0 N N N 1.557  45.716 55.876 -4.382 0.526  4.979  H141 N20 35 
N20 H142 2H14 H 0 0 N N N 2.203  44.260 54.991 -3.111 1.583  4.318  H142 N20 36 
N20 H151 1H15 H 0 0 N N N 4.010  45.319 56.224 -4.845 -0.339 2.702  H151 N20 37 
N20 H152 2H15 H 0 0 N N N 3.638  46.907 55.447 -5.037 1.429  2.764  H152 N20 38 
N20 H161 1H16 H 0 0 N N N 4.516  44.374 53.971 -2.749 1.709  1.849  H161 N20 39 
N20 H162 2H16 H 0 0 N N N 5.574  45.765 54.361 -3.763 0.742  0.751  H162 N20 40 
N20 H19  H19  H 0 1 N N N 3.882  41.277 50.954 5.069  1.349  2.087  H19  N20 41 
N20 H21  H21  H 0 1 N N N 4.420  40.345 46.843 2.001  -1.597 2.490  H21  N20 42 
N20 H22  H22  H 0 1 N N N 6.566  41.571 46.871 1.457  -1.359 0.101  H22  N20 43 
N20 H9   H9   H 0 1 N N N 11.805 45.189 50.693 -0.277 0.096  -5.881 H9   N20 44 
N20 H2   H2   H 0 1 N N N 8.230  42.590 48.215 3.359  0.441  -2.251 H2   N20 45 
N20 H18  H18  H 0 1 N N N 5.968  42.535 50.973 4.531  1.585  -0.302 H18  N20 46 
# 
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 
N20 C2  N1   DOUB Y N 1  
N20 C2  N3   SING Y N 2  
N20 C2  N2   SING N N 3  
N20 O23 C20  SING N N 4  
N20 O23 H23  SING N N 5  
N20 C8  N7   DOUB Y N 6  
N20 C8  N9   SING Y N 7  
N20 C8  H8   SING N N 8  
N20 C10 C11  SING N N 9  
N20 C10 O6   SING N N 10 
N20 C10 H101 SING N N 11 
N20 C10 H102 SING N N 12 
N20 C11 C12  SING N N 13 
N20 C11 C16  SING N N 14 
N20 C11 H11  SING N N 15 
N20 C12 C13  SING N N 16 
N20 C12 H121 SING N N 17 
N20 C12 H122 SING N N 18 
N20 C13 C14  SING N N 19 
N20 C13 H131 SING N N 20 
N20 C13 H132 SING N N 21 
N20 C14 C15  SING N N 22 
N20 C14 H141 SING N N 23 
N20 C14 H142 SING N N 24 
N20 C15 C16  SING N N 25 
N20 C15 H151 SING N N 26 
N20 C15 H152 SING N N 27 
N20 C16 H161 SING N N 28 
N20 C16 H162 SING N N 29 
N20 C19 C20  DOUB Y N 30 
N20 C19 C18  SING Y N 31 
N20 C19 H19  SING N N 32 
N20 C20 C21  SING Y N 33 
N20 C21 C22  DOUB Y N 34 
N20 C21 H21  SING N N 35 
N20 C22 C17  SING Y N 36 
N20 C22 H22  SING N N 37 
N20 N1  C6   SING Y N 38 
N20 C6  O6   SING N N 39 
N20 C6  C5   DOUB Y N 40 
N20 C5  N7   SING Y N 41 
N20 C5  C4   SING Y N 42 
N20 N9  C4   SING Y N 43 
N20 N9  H9   SING N N 44 
N20 C4  N3   DOUB Y N 45 
N20 N2  C17  SING N N 46 
N20 N2  H2   SING N N 47 
N20 C17 C18  DOUB Y N 48 
N20 C18 H18  SING N N 49 
# 
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 
N20 SMILES           ACDLabs              10.04 n2c1c(ncn1)c(nc2Nc3ccc(O)cc3)OCC4CCCCC4                                                                                                                 
N20 InChI            InChI                1.02b InChI=1/C18H21N5O2/c24-14-8-6-13(7-9-14)21-18-22-16-15(19-11-20-16)17(23-18)25-10-12-4-2-1-3-5-12/h6-9,11-12,24H,1-5,10H2,(H2,19,20,21,22,23)/f/h20-21H 
N20 InChIKey         InChI                1.02b RFSDQDHHBKYQOD-BDGWVKIOCS                                                                                                                               
N20 SMILES_CANONICAL CACTVS               3.341 Oc1ccc(Nc2nc3[nH]cnc3c(OCC4CCCCC4)n2)cc1                                                                                                                
N20 SMILES           CACTVS               3.341 Oc1ccc(Nc2nc3[nH]cnc3c(OCC4CCCCC4)n2)cc1                                                                                                                
N20 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1Nc2nc3c(c(n2)OCC4CCCCC4)nc[nH]3)O                                                                                                              
N20 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1Nc2nc3c(c(n2)OCC4CCCCC4)nc[nH]3)O                                                                                                              
# 
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 
N20 "SYSTEMATIC NAME" ACDLabs              10.04 4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}phenol 
N20 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino]phenol 
# 
