data_2A6
# 
_chem_comp.id                                    2A6 
_chem_comp.name                                  2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H21 N5 O" 
_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                        323.392 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2A6 
_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        1H1Q 
_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 
2A6 C2   C2   C 0 1 Y N N 7.821  43.702 49.399 -0.248 -0.158 1.395  C2   2A6 1  
2A6 C8   C8   C 0 1 Y N N 10.739 46.155 51.647 4.139  -0.144 0.875  C8   2A6 2  
2A6 C10  C10  C 0 1 N N N 5.116  45.274 51.617 -0.500 -0.329 -2.371 C10  2A6 3  
2A6 C11  C11  C 0 1 N N N 4.107  45.724 52.703 -0.586 -0.398 -3.897 C11  2A6 4  
2A6 C12  C12  C 0 1 N N N 2.766  45.986 51.986 -2.055 -0.429 -4.324 C12  2A6 5  
2A6 C13  C13  C 0 1 N N N 1.562  46.086 52.939 -2.141 -0.498 -5.850 C13  2A6 6  
2A6 C14  C14  C 0 1 N N N 1.448  44.969 53.987 -1.461 0.730  -6.455 C14  2A6 7  
2A6 C15  C15  C 0 1 N N N 2.787  44.740 54.725 0.007  0.762  -6.028 C15  2A6 8  
2A6 C16  C16  C 0 1 N N N 4.009  44.609 53.792 0.093  0.831  -4.502 C16  2A6 9  
2A6 C19  C19  C 0 1 Y N N 4.667  40.917 47.403 -2.492 -0.405 5.586  C19  2A6 10 
2A6 C20  C20  C 0 1 Y N N 4.059  40.648 48.633 -1.545 0.396  6.197  C20  2A6 11 
2A6 C21  C21  C 0 1 Y N N 4.645  41.093 49.815 -0.571 1.020  5.440  C21  2A6 12 
2A6 C22  C22  C 0 1 Y N N 5.852  41.789 49.808 -0.540 0.845  4.070  C22  2A6 13 
2A6 N1   N1   N 0 1 Y N N 6.870  44.489 50.181 -0.251 -0.218 0.069  N1   2A6 14 
2A6 C6   C6   C 0 1 Y N N 7.237  45.385 51.037 0.884  -0.239 -0.618 C6   2A6 15 
2A6 O6   O6   O 0 1 N N N 6.320  46.074 51.736 0.871  -0.299 -1.972 O6   2A6 16 
2A6 C5   C5   C 0 1 Y N N 8.659  45.625 51.199 2.089  -0.203 0.079  C5   2A6 17 
2A6 N7   N7   N 0 1 Y N N 9.549  46.452 51.963 3.425  -0.202 -0.271 N7   2A6 18 
2A6 N9   N9   N 0 1 Y N N 10.773 45.213 50.736 3.336  -0.105 1.902  N9   2A6 19 
2A6 C4   C4   C 0 1 Y N N 9.534  44.912 50.478 2.057  -0.135 1.483  C4   2A6 20 
2A6 N3   N3   N 0 1 Y N N 9.061  43.920 49.571 0.870  -0.117 2.097  N3   2A6 21 
2A6 N2   N2   N 0 1 N N N 7.600  42.762 48.532 -1.461 -0.139 2.067  N2   2A6 22 
2A6 C17  C17  C 0 1 Y N N 6.445  42.061 48.581 -1.489 0.040  3.453  C17  2A6 23 
2A6 C18  C18  C 0 1 Y N N 5.855  41.632 47.396 -2.470 -0.580 4.216  C18  2A6 24 
2A6 H8   H8   H 0 1 N N N 11.634 46.629 52.083 5.217  -0.132 0.932  H8   2A6 25 
2A6 H101 1H10 H 0 0 N N N 4.681  45.310 50.591 -1.001 0.573  -2.019 H101 2A6 26 
2A6 H102 2H10 H 0 0 N N N 5.326  44.180 51.659 -0.986 -1.204 -1.940 H102 2A6 27 
2A6 H11  H11  H 0 1 N N N 4.466  46.669 53.173 -0.086 -1.300 -4.248 H11  2A6 28 
2A6 H121 1H12 H 0 0 N N N 2.583  45.215 51.201 -2.555 0.472  -3.972 H121 2A6 29 
2A6 H122 2H12 H 0 0 N N N 2.835  46.895 51.343 -2.540 -1.305 -3.893 H122 2A6 30 
2A6 H131 1H13 H 0 0 N N N 0.617  46.155 52.352 -3.188 -0.521 -6.154 H131 2A6 31 
2A6 H132 2H13 H 0 0 N N N 1.556  47.081 53.442 -1.641 -1.401 -6.202 H132 2A6 32 
2A6 H141 1H14 H 0 0 N N N 1.066  44.024 53.535 -1.522 0.681  -7.542 H141 2A6 33 
2A6 H142 2H14 H 0 0 N N N 0.617  45.167 54.704 -1.961 1.633  -6.103 H142 2A6 34 
2A6 H151 1H15 H 0 0 N N N 2.958  45.541 55.481 0.507  -0.140 -6.380 H151 2A6 35 
2A6 H152 2H15 H 0 0 N N N 2.714  43.855 55.399 0.492  1.637  -6.459 H152 2A6 36 
2A6 H161 1H16 H 0 0 N N N 4.951  44.562 54.387 -0.406 1.733  -4.150 H161 2A6 37 
2A6 H162 2H16 H 0 0 N N N 4.032  43.599 53.319 1.140  0.853  -4.198 H162 2A6 38 
2A6 H19  H19  H 0 1 N N N 4.212  40.569 46.460 -3.251 -0.892 6.180  H19  2A6 39 
2A6 H20  H20  H 0 1 N N N 3.113  40.082 48.667 -1.567 0.535  7.268  H20  2A6 40 
2A6 H21  H21  H 0 1 N N N 4.144  40.890 50.776 0.166  1.645  5.920  H21  2A6 41 
2A6 H22  H22  H 0 1 N N N 6.324  42.115 50.750 0.221  1.332  3.480  H22  2A6 42 
2A6 H7   H7   H 0 1 N N N 9.271  47.158 52.644 3.784  -0.239 -1.171 H7   2A6 43 
2A6 H2   H2   H 0 1 N N N 8.295  42.553 47.816 -2.290 -0.250 1.576  H2   2A6 44 
2A6 H18  H18  H 0 1 N N N 6.341  41.865 46.434 -3.210 -1.207 3.739  H18  2A6 45 
# 
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 
2A6 C2  N1   DOUB Y N 1  
2A6 C2  N3   SING Y N 2  
2A6 C2  N2   SING N N 3  
2A6 C8  N7   SING Y N 4  
2A6 C8  N9   DOUB Y N 5  
2A6 C8  H8   SING N N 6  
2A6 C10 C11  SING N N 7  
2A6 C10 O6   SING N N 8  
2A6 C10 H101 SING N N 9  
2A6 C10 H102 SING N N 10 
2A6 C11 C12  SING N N 11 
2A6 C11 C16  SING N N 12 
2A6 C11 H11  SING N N 13 
2A6 C12 C13  SING N N 14 
2A6 C12 H121 SING N N 15 
2A6 C12 H122 SING N N 16 
2A6 C13 C14  SING N N 17 
2A6 C13 H131 SING N N 18 
2A6 C13 H132 SING N N 19 
2A6 C14 C15  SING N N 20 
2A6 C14 H141 SING N N 21 
2A6 C14 H142 SING N N 22 
2A6 C15 C16  SING N N 23 
2A6 C15 H151 SING N N 24 
2A6 C15 H152 SING N N 25 
2A6 C16 H161 SING N N 26 
2A6 C16 H162 SING N N 27 
2A6 C19 C20  DOUB Y N 28 
2A6 C19 C18  SING Y N 29 
2A6 C19 H19  SING N N 30 
2A6 C20 C21  SING Y N 31 
2A6 C20 H20  SING N N 32 
2A6 C21 C22  DOUB Y N 33 
2A6 C21 H21  SING N N 34 
2A6 C22 C17  SING Y N 35 
2A6 C22 H22  SING N N 36 
2A6 N1  C6   SING Y N 37 
2A6 C6  O6   SING N N 38 
2A6 C6  C5   DOUB Y N 39 
2A6 C5  N7   SING Y N 40 
2A6 C5  C4   SING Y N 41 
2A6 N7  H7   SING N N 42 
2A6 N9  C4   SING Y N 43 
2A6 C4  N3   DOUB Y N 44 
2A6 N2  C17  SING N N 45 
2A6 N2  H2   SING N N 46 
2A6 C17 C18  DOUB Y N 47 
2A6 C18 H18  SING N N 48 
# 
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 
2A6 SMILES           ACDLabs              10.04 n2c(OCC1CCCCC1)c4c(nc2Nc3ccccc3)ncn4                                                                                                                         
2A6 InChI            InChI                1.02b InChI=1/C18H21N5O/c1-3-7-13(8-4-1)11-24-17-15-16(20-12-19-15)22-18(23-17)21-14-9-5-2-6-10-14/h2,5-6,9-10,12-13H,1,3-4,7-8,11H2,(H2,19,20,21,22,23)/f/h19,21H 
2A6 InChIKey         InChI                1.02b XWWRLKIBRPJQJX-PXPUHDKACT                                                                                                                                    
2A6 SMILES_CANONICAL CACTVS               3.341 C1CCC(CC1)COc2nc(Nc3ccccc3)nc4nc[nH]c24                                                                                                                      
2A6 SMILES           CACTVS               3.341 C1CCC(CC1)COc2nc(Nc3ccccc3)nc4nc[nH]c24                                                                                                                      
2A6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)Nc2nc3c(c(n2)OCC4CCCCC4)[nH]cn3                                                                                                                    
2A6 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)Nc2nc3c(c(n2)OCC4CCCCC4)[nH]cn3                                                                                                                    
# 
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 
2A6 "SYSTEMATIC NAME" ACDLabs              10.04 6-(cyclohexylmethoxy)-N-phenyl-7H-purin-2-amine 
2A6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6-(cyclohexylmethoxy)-N-phenyl-7H-purin-2-amine 
# 
