data_CP7
# 
_chem_comp.id                                    CP7 
_chem_comp.name                                  6-ETHYL-5-PHENYLPYRIMIDINE-2,4-DIAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H14 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-03-03 
_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                        214.266 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CP7 
_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        2BLB 
_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 
CP7 N1   N1   N 0 1 Y N N 27.426 2.438 9.436  -1.357 -0.033 -2.301 N1   CP7 1  
CP7 C2   C2   C 0 1 Y N N 28.381 3.309 9.011  -0.201 0.083  -2.937 C2   CP7 2  
CP7 C3   C3   C 0 1 Y N N 27.414 2.178 10.828 -1.404 -0.038 -0.974 C3   CP7 3  
CP7 C4   C4   C 0 1 Y N N 28.357 2.794 11.767 -0.203 0.078  -0.250 C4   CP7 4  
CP7 C5   C5   C 0 1 Y N N 29.289 3.685 11.138 0.986  0.204  -0.964 C5   CP7 5  
CP7 N6   N6   N 0 1 Y N N 29.286 3.934 9.753  0.947  0.200  -2.287 N6   CP7 6  
CP7 C7   C7   C 0 1 Y N N 28.275 2.450 13.241 -0.204 0.077  1.231  C7   CP7 7  
CP7 C8   C8   C 0 1 Y N N 27.161 2.886 14.060 -0.534 -1.083 1.930  C8   CP7 8  
CP7 C9   C9   C 0 1 Y N N 27.115 2.527 15.458 -0.534 -1.077 3.310  C9   CP7 9  
CP7 C10  C10  C 0 1 Y N N 28.156 1.750 16.023 -0.207 0.076  4.000  C10  CP7 10 
CP7 C11  C11  C 0 1 Y N N 29.269 1.305 15.247 0.119  1.230  3.312  C11  CP7 11 
CP7 C12  C12  C 0 1 Y N N 29.301 1.670 13.858 0.128  1.235  1.932  C12  CP7 12 
CP7 N13  N13  N 0 1 N N N 26.477 1.326 11.256 -2.614 -0.161 -0.314 N13  CP7 13 
CP7 N14  N14  N 0 1 N N N 28.397 3.563 7.628  -0.192 0.084  -4.320 N14  CP7 14 
CP7 C15  C15  C 0 1 N N N 30.384 4.474 11.845 2.300  0.338  -0.239 C15  CP7 15 
CP7 C16  C16  C 0 1 N N N 30.244 5.944 11.620 2.931  -1.044 -0.066 C16  CP7 16 
CP7 H8   H8   H 0 1 N N N 26.351 3.490 13.617 -0.789 -1.984 1.393  H8   CP7 17 
CP7 H9   H9   H 0 1 N N N 26.270 2.858 16.085 -0.789 -1.976 3.853  H9   CP7 18 
CP7 H10  H10  H 0 1 N N N 28.105 1.481 17.092 -0.209 0.075  5.080  H10  CP7 19 
CP7 H11  H11  H 0 1 N N N 30.075 0.702 15.698 0.373  2.128  3.856  H11  CP7 20 
CP7 H12  H12  H 0 1 N N N 30.153 1.334 13.243 0.384  2.137  1.396  H12  CP7 21 
CP7 H131 1H13 H 0 0 N N N 26.468 1.139 12.259 -3.437 -0.245 -0.821 H131 CP7 22 
CP7 H132 2H13 H 0 0 N N N 25.821 0.897 10.603 -2.639 -0.163 0.655  H132 CP7 23 
CP7 H141 1H14 H 0 0 N N N 29.113 4.216 7.309  -1.025 -0.000 -4.810 H141 CP7 24 
CP7 H142 2H14 H 0 0 N N N 27.701 3.082 7.057  0.646  0.169  -4.800 H142 CP7 25 
CP7 H151 1H15 H 0 0 N N N 31.397 4.114 11.552 2.131  0.785  0.740  H151 CP7 26 
CP7 H152 2H15 H 0 0 N N N 30.420 4.232 12.933 2.971  0.974  -0.817 H152 CP7 27 
CP7 H161 1H16 H 0 0 N N N 31.045 6.521 12.137 3.919  -0.940 0.381  H161 CP7 28 
CP7 H162 2H16 H 0 0 N N N 29.230 6.305 11.913 2.300  -1.653 0.581  H162 CP7 29 
CP7 H163 3H16 H 0 0 N N N 30.208 6.186 10.532 3.023  -1.526 -1.040 H163 CP7 30 
# 
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 
CP7 N1  C2   DOUB Y N 1  
CP7 N1  C3   SING Y N 2  
CP7 C2  N6   SING Y N 3  
CP7 C2  N14  SING N N 4  
CP7 C3  C4   DOUB Y N 5  
CP7 C3  N13  SING N N 6  
CP7 C4  C5   SING Y N 7  
CP7 C4  C7   SING N N 8  
CP7 C5  N6   DOUB Y N 9  
CP7 C5  C15  SING N N 10 
CP7 C7  C8   DOUB Y N 11 
CP7 C7  C12  SING Y N 12 
CP7 C8  C9   SING Y N 13 
CP7 C8  H8   SING N N 14 
CP7 C9  C10  DOUB Y N 15 
CP7 C9  H9   SING N N 16 
CP7 C10 C11  SING Y N 17 
CP7 C10 H10  SING N N 18 
CP7 C11 C12  DOUB Y N 19 
CP7 C11 H11  SING N N 20 
CP7 C12 H12  SING N N 21 
CP7 N13 H131 SING N N 22 
CP7 N13 H132 SING N N 23 
CP7 N14 H141 SING N N 24 
CP7 N14 H142 SING N N 25 
CP7 C15 C16  SING N N 26 
CP7 C15 H151 SING N N 27 
CP7 C15 H152 SING N N 28 
CP7 C16 H161 SING N N 29 
CP7 C16 H162 SING N N 30 
CP7 C16 H163 SING N N 31 
# 
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 
CP7 SMILES           ACDLabs              10.04 n1c(c(c(nc1N)N)c2ccccc2)CC                                                                             
CP7 InChI            InChI                1.02b InChI=1/C12H14N4/c1-2-9-10(8-6-4-3-5-7-8)11(13)16-12(14)15-9/h3-7H,2H2,1H3,(H4,13,14,15,16)/f/h13-14H2 
CP7 InChIKey         InChI                1.02b XREDUPOVEQDQQS-AONCVQJMCI                                                                              
CP7 SMILES_CANONICAL CACTVS               3.341 CCc1nc(N)nc(N)c1c2ccccc2                                                                               
CP7 SMILES           CACTVS               3.341 CCc1nc(N)nc(N)c1c2ccccc2                                                                               
CP7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCc1c(c(nc(n1)N)N)c2ccccc2                                                                             
CP7 SMILES           "OpenEye OEToolkits" 1.5.0 CCc1c(c(nc(n1)N)N)c2ccccc2                                                                             
# 
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 
CP7 "SYSTEMATIC NAME" ACDLabs              10.04 6-ethyl-5-phenylpyrimidine-2,4-diamine  
CP7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6-ethyl-5-phenyl-pyrimidine-2,4-diamine 
# 
