data_CMG
# 
_chem_comp.id                                    CMG 
_chem_comp.name                                  "6-O-CYCLOHEXYLMETHYL GUANINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H17 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-05-11 
_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                        247.296 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CMG 
_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        1E1V 
_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 
CMG N1   N1   N 0 1 Y N N 2.445  28.991 7.346  1.301  0.010  -1.130 N1   CMG 1  
CMG C2   C2   C 0 1 Y N N 2.981  29.960 6.614  1.834  0.174  -2.334 C2   CMG 2  
CMG N3   N3   N 0 1 Y N N 2.390  31.170 6.609  1.098  0.199  -3.434 N3   CMG 3  
CMG C4   C4   C 0 1 Y N N 1.301  31.419 7.326  -0.221 0.062  -3.366 C4   CMG 4  
CMG C5   C5   C 0 1 Y N N 0.749  30.408 8.049  -0.828 -0.108 -2.110 C5   CMG 5  
CMG C6   C6   C 0 1 Y N N 1.327  29.141 8.057  -0.008 -0.128 -0.972 C6   CMG 6  
CMG O6   O6   O 0 1 N N N 0.722  28.160 8.841  -0.542 -0.291 0.262  O6   CMG 7  
CMG C9   C9   C 0 1 N N N 1.706  27.118 9.112  0.544  -0.265 1.189  C9   CMG 8  
CMG N7   N7   N 0 1 Y N N -0.292 31.001 8.618  -2.162 -0.221 -2.324 N7   CMG 9  
CMG C8   C8   C 0 1 Y N N -0.492 32.319 8.278  -2.405 -0.131 -3.599 C8   CMG 10 
CMG N9   N9   N 0 1 Y N N 0.588  32.528 7.490  -1.239 0.043  -4.285 N9   CMG 11 
CMG N2   N2   N 0 1 N N N 4.122  29.981 5.880  3.207  0.320  -2.444 N2   CMG 12 
CMG C10  C10  C 0 1 N N N 0.979  26.303 10.257 0.007  -0.445 2.610  C10  CMG 13 
CMG C11  C11  C 0 1 N N N -0.223 25.570 9.570  1.171  -0.418 3.603  C11  CMG 14 
CMG C12  C12  C 0 1 N N N -0.778 24.578 10.592 0.633  -0.598 5.024  C12  CMG 15 
CMG C13  C13  C 0 1 N N N 0.172  23.387 10.321 -0.339 0.537  5.348  C13  CMG 16 
CMG C14  C14  C 0 1 N N N 1.364  23.999 11.171 -1.503 0.510  4.356  C14  CMG 17 
CMG C15  C15  C 0 1 N N N 1.848  25.047 10.126 -0.966 0.689  2.934  C15  CMG 18 
CMG H92  2H9  H 0 1 N N N 2.025  26.519 8.227  1.238  -1.074 0.958  H92  CMG 19 
CMG H91  1H9  H 0 1 N N N 2.731  27.480 9.359  1.063  0.689  1.115  H91  CMG 20 
CMG H8   H8   H 0 1 N N N -1.297 33.017 8.560  -3.386 -0.188 -4.048 H8   CMG 21 
CMG H9   H9   H 0 1 N N N 0.836  33.422 7.066  -1.147 0.138  -5.246 H9   CMG 22 
CMG H22  2H2  H 0 1 N N N 4.533  30.725 5.317  3.762  0.304  -1.648 H22  CMG 23 
CMG H21  1H2  H 0 1 N N N 4.040  29.187 5.245  3.614  0.433  -3.317 H21  CMG 24 
CMG H10  H10  H 0 1 N N N 0.785  26.880 11.190 -0.511 -1.401 2.684  H10  CMG 25 
CMG H112 2H11 H 0 0 N N N -0.995 26.269 9.172  1.864  -1.227 3.372  H112 CMG 26 
CMG H111 1H11 H 0 0 N N N 0.049  25.094 8.599  1.689  0.537  3.529  H111 CMG 27 
CMG H122 2H12 H 0 0 N N N -0.829 24.935 11.646 0.114  -1.553 5.098  H122 CMG 28 
CMG H121 1H12 H 0 0 N N N -1.869 24.361 10.524 1.462  -0.578 5.731  H121 CMG 29 
CMG H132 2H13 H 0 0 N N N -0.183 22.360 10.572 -0.722 0.409  6.361  H132 CMG 30 
CMG H131 1H13 H 0 0 N N N 0.371  23.100 9.262  0.179  1.492  5.274  H131 CMG 31 
CMG H142 2H14 H 0 0 N N N 1.111  24.382 12.187 -2.022 -0.445 4.430  H142 CMG 32 
CMG H141 1H14 H 0 0 N N N 2.127  23.282 11.554 -2.197 1.318  4.587  H141 CMG 33 
CMG H152 2H15 H 0 0 N N N 1.859  24.641 9.087  -0.447 1.645  2.860  H152 CMG 34 
CMG H151 1H15 H 0 0 N N N 2.937  25.269 10.215 -1.795 0.670  2.227  H151 CMG 35 
# 
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 
CMG N1  C2   DOUB Y N 1  
CMG N1  C6   SING Y N 2  
CMG C2  N3   SING Y N 3  
CMG C2  N2   SING N N 4  
CMG N3  C4   DOUB Y N 5  
CMG C4  C5   SING Y N 6  
CMG C4  N9   SING Y N 7  
CMG C5  C6   DOUB Y N 8  
CMG C5  N7   SING Y N 9  
CMG C6  O6   SING N N 10 
CMG O6  C9   SING N N 11 
CMG C9  C10  SING N N 12 
CMG C9  H92  SING N N 13 
CMG C9  H91  SING N N 14 
CMG N7  C8   DOUB Y N 15 
CMG C8  N9   SING Y N 16 
CMG C8  H8   SING N N 17 
CMG N9  H9   SING N N 18 
CMG N2  H22  SING N N 19 
CMG N2  H21  SING N N 20 
CMG C10 C11  SING N N 21 
CMG C10 C15  SING N N 22 
CMG C10 H10  SING N N 23 
CMG C11 C12  SING N N 24 
CMG C11 H112 SING N N 25 
CMG C11 H111 SING N N 26 
CMG C12 C13  SING N N 27 
CMG C12 H122 SING N N 28 
CMG C12 H121 SING N N 29 
CMG C13 C14  SING N N 30 
CMG C13 H132 SING N N 31 
CMG C13 H131 SING N N 32 
CMG C14 C15  SING N N 33 
CMG C14 H142 SING N N 34 
CMG C14 H141 SING N N 35 
CMG C15 H152 SING N N 36 
CMG C15 H151 SING N N 37 
# 
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 
CMG SMILES           ACDLabs              10.04 n2c1c(ncn1)c(nc2N)OCC3CCCCC3                                                                                        
CMG InChI            InChI                1.02b InChI=1/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17)/f/h15H,13H2 
CMG InChIKey         InChI                1.02b MWGXGTJJAOZBNW-QZINJFTLCO                                                                                           
CMG SMILES_CANONICAL CACTVS               3.341 Nc1nc2[nH]cnc2c(OCC3CCCCC3)n1                                                                                       
CMG SMILES           CACTVS               3.341 Nc1nc2[nH]cnc2c(OCC3CCCCC3)n1                                                                                       
CMG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1[nH]c2c(n1)c(nc(n2)N)OCC3CCCCC3                                                                                   
CMG SMILES           "OpenEye OEToolkits" 1.5.0 c1[nH]c2c(n1)c(nc(n2)N)OCC3CCCCC3                                                                                   
# 
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 
CMG "SYSTEMATIC NAME" ACDLabs              10.04 6-(cyclohexylmethoxy)-9H-purin-2-amine 
CMG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6-(cyclohexylmethoxy)-9H-purin-2-amine 
# 
