data_207
# 
_chem_comp.id                                    207 
_chem_comp.name                                  1-AMINO-6-CYCLOHEX-3-ENYLMETHYLOXYPURINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H18 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-06-27 
_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                        246.308 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     207 
_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        1H0W 
_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 
207 N1   N1   N 0 1 Y N N 2.331  29.313 7.849  1.310  0.007  -1.128 N1   207 1  
207 C2   C2   C 0 1 Y N N 2.818  30.354 7.121  1.887  0.174  -2.313 C2   207 2  
207 C3   C3   C 0 1 Y N N 2.236  31.611 7.128  1.137  0.204  -3.477 C3   207 3  
207 C4   C4   C 0 1 Y N N 1.131  31.874 7.870  -0.243 0.062  -3.391 C4   207 4  
207 C5   C5   C 0 1 Y N N 0.589  30.798 8.639  -0.827 -0.106 -2.122 C5   207 5  
207 C6   C6   C 0 1 Y N N 1.237  29.472 8.632  0.002  -0.126 -0.995 C6   207 6  
207 O6   O6   O 0 1 N N N 0.708  28.456 9.408  -0.537 -0.288 0.238  O6   207 7  
207 C9   C9   C 0 1 N N N 1.463  27.253 9.556  0.546  -0.266 1.169  C9   207 8  
207 N7   N7   N 0 1 Y N N -0.476 31.237 9.290  -2.166 -0.218 -2.316 N7   207 9  
207 C8   C8   C 0 1 Y N N -0.633 32.515 8.965  -2.432 -0.131 -3.586 C8   207 10 
207 N9   N9   N 0 1 Y N N 0.331  32.902 8.104  -1.279 0.043  -4.294 N9   207 11 
207 N2   N2   N 0 1 N N N 3.927  30.213 6.340  3.270  0.314  -2.387 N2   207 12 
207 C10  C10  C 0 1 N N N 0.911  26.456 10.723 0.003  -0.445 2.588  C10  207 13 
207 C11  C11  C 0 1 N N N -0.342 25.735 10.248 -0.968 0.692  2.910  C11  207 14 
207 C12  C12  C 0 1 N N N -0.012 24.285 9.948  -1.511 0.513  4.329  C12  207 15 
207 C13  C13  C 0 1 N N N 0.333  23.563 11.237 -0.350 0.537  5.326  C13  207 16 
207 C14  C14  C 0 1 N N N 1.536  24.223 11.903 0.620  -0.600 5.004  C14  207 17 
207 C15  C15  C 0 1 N N N 2.004  25.528 11.243 1.163  -0.421 3.585  C15  207 18 
207 H3   H3   H 0 1 N N N 2.680  32.415 6.517  1.616  0.336  -4.436 H3   207 19 
207 H9C1 1H9C H 0 0 N N N 2.556  27.449 9.657  1.238  -1.076 0.940  H9C1 207 20 
207 H9C2 2H9C H 0 0 N N N 1.497  26.656 8.615  1.068  0.688  1.097  H9C2 207 21 
207 H8   H8   H 0 1 N N N -1.437 33.167 9.345  -3.420 -0.188 -4.017 H8   207 22 
207 H9   H9   H 0 1 N N N 0.427  33.834 7.700  -1.204 0.135  -5.257 H9   207 23 
207 H2N1 1H2N H 0 0 N N N 4.356  29.287 6.335  3.803  0.294  -1.577 H2N1 207 24 
207 H2N2 2H2N H 0 0 N N N 4.292  30.993 5.794  3.701  0.428  -3.248 H2N2 207 25 
207 H10  H10  H 0 1 N N N 0.628  27.164 11.536 -0.517 -1.399 2.660  H10  207 26 
207 H111 1H11 H 0 0 N N N -0.818 26.247 9.379  -0.446 1.646  2.838  H111 207 27 
207 H112 2H11 H 0 0 N N N -1.184 25.833 10.972 -1.794 0.675  2.199  H112 207 28 
207 H121 1H12 H 0 0 N N N 0.793  24.187 9.183  -2.032 -0.441 4.401  H121 207 29 
207 H122 2H12 H 0 0 N N N -0.830 23.775 9.387  -2.203 1.323  4.558  H122 207 30 
207 H131 1H13 H 0 0 N N N -0.541 23.499 11.926 -0.737 0.409  6.337  H131 207 31 
207 H132 2H13 H 0 0 N N N 0.494  22.472 11.073 0.170  1.491  5.254  H132 207 32 
207 H141 1H14 H 0 0 N N N 1.334  24.390 12.987 0.099  -1.554 5.076  H141 207 33 
207 H142 2H14 H 0 0 N N N 2.383  23.501 11.973 1.447  -0.583 5.714  H142 207 34 
207 H151 1H15 H 0 0 N N N 2.668  26.086 11.943 1.856  -1.231 3.356  H151 207 35 
207 H152 2H15 H 0 0 N N N 2.723  25.297 10.422 1.685  0.533  3.513  H152 207 36 
# 
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 
207 N1  C2   DOUB Y N 1  
207 N1  C6   SING Y N 2  
207 C2  C3   SING Y N 3  
207 C2  N2   SING N N 4  
207 C3  C4   DOUB Y N 5  
207 C3  H3   SING N N 6  
207 C4  C5   SING Y N 7  
207 C4  N9   SING Y N 8  
207 C5  C6   DOUB Y N 9  
207 C5  N7   SING Y N 10 
207 C6  O6   SING N N 11 
207 O6  C9   SING N N 12 
207 C9  C10  SING N N 13 
207 C9  H9C1 SING N N 14 
207 C9  H9C2 SING N N 15 
207 N7  C8   DOUB Y N 16 
207 C8  N9   SING Y N 17 
207 C8  H8   SING N N 18 
207 N9  H9   SING N N 19 
207 N2  H2N1 SING N N 20 
207 N2  H2N2 SING N N 21 
207 C10 C11  SING N N 22 
207 C10 C15  SING N N 23 
207 C10 H10  SING N N 24 
207 C11 C12  SING N N 25 
207 C11 H111 SING N N 26 
207 C11 H112 SING N N 27 
207 C12 C13  SING N N 28 
207 C12 H121 SING N N 29 
207 C12 H122 SING N N 30 
207 C13 C14  SING N N 31 
207 C13 H131 SING N N 32 
207 C13 H132 SING N N 33 
207 C14 C15  SING N N 34 
207 C14 H141 SING N N 35 
207 C14 H142 SING N N 36 
207 C15 H151 SING N N 37 
207 C15 H152 SING N N 38 
# 
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 
207 SMILES           ACDLabs              10.04 n2c(cc1c(ncn1)c2OCC3CCCCC3)N                                                                                            
207 InChI            InChI                1.02b InChI=1/C13H18N4O/c14-11-6-10-12(16-8-15-10)13(17-11)18-7-9-4-2-1-3-5-9/h6,8-9H,1-5,7H2,(H2,14,17)(H,15,16)/f/h15H,14H2 
207 InChIKey         InChI                1.02b VPUIDVRYMVIXGO-NLMIROKBCC                                                                                               
207 SMILES_CANONICAL CACTVS               3.341 Nc1cc2[nH]cnc2c(OCC3CCCCC3)n1                                                                                           
207 SMILES           CACTVS               3.341 Nc1cc2[nH]cnc2c(OCC3CCCCC3)n1                                                                                           
207 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c2c(c(nc1N)OCC3CCCCC3)nc[nH]2                                                                                         
207 SMILES           "OpenEye OEToolkits" 1.5.0 c1c2c(c(nc1N)OCC3CCCCC3)nc[nH]2                                                                                         
# 
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 
207 "SYSTEMATIC NAME" ACDLabs              10.04 4-(cyclohexylmethoxy)-1H-imidazo[4,5-c]pyridin-6-amine 
207 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-(cyclohexylmethoxy)-1H-imidazo[5,4-d]pyridin-6-amine 
# 
