data_EMU
# 
_chem_comp.id                                    EMU 
_chem_comp.name                                  N-BENZYL-9H-PURIN-6-AMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H11 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         BENZYLAMINOPURINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-10-19 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        225.249 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EMU 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
EMU N1   N1   N 0 1 Y N N 72.202 35.078 23.412 -2.524 1.471  -1.521 N1   EMU 1  
EMU C2   C2   C 0 1 Y N N 73.328 35.740 23.746 -1.784 0.365  -1.778 C2   EMU 2  
EMU N3   N3   N 0 1 Y N N 74.531 35.465 23.211 -0.800 -0.187 -1.035 N3   EMU 3  
EMU C4   C4   C 0 1 Y N N 74.639 34.483 22.297 -0.603 0.524  0.085  C4   EMU 4  
EMU C5   C5   C 0 1 Y N N 73.503 33.722 21.876 -1.277 1.668  0.482  C5   EMU 5  
EMU C6   C6   C 0 1 Y N N 72.211 34.076 22.500 -2.271 2.140  -0.370 C6   EMU 6  
EMU C9   C9   C 0 1 N N N 69.763 34.230 22.263 -4.039 3.823  -0.887 C9   EMU 7  
EMU N7   N7   N 0 1 Y N N 73.932 32.797 20.941 -0.801 2.119  1.687  N7   EMU 8  
EMU C8   C8   C 0 1 Y N N 75.296 33.041 20.842 0.144  1.264  2.018  C8   EMU 9  
EMU N9   N9   N 0 1 Y N N 75.782 34.059 21.648 0.302  0.280  1.079  N9   EMU 10 
EMU C10  C10  C 0 1 Y N N 68.810 33.892 21.152 -4.625 5.086  -0.328 C10  EMU 11 
EMU C11  C11  C 0 1 Y N N 69.269 33.202 20.039 -5.716 5.016  0.531  C11  EMU 12 
EMU C12  C12  C 0 1 Y N N 68.397 32.884 19.006 -6.261 6.190  1.051  C12  EMU 13 
EMU C13  C13  C 0 1 Y N N 67.061 33.256 19.086 -5.712 7.426  0.709  C13  EMU 14 
EMU C14  C14  C 0 1 Y N N 66.601 33.950 20.198 -4.617 7.487  -0.154 C14  EMU 15 
EMU C15  C15  C 0 1 Y N N 67.475 34.269 21.234 -4.072 6.313  -0.674 C15  EMU 16 
EMU N10  N10  N 0 1 N N N 70.960 33.336 22.131 -3.005 3.294  -0.048 N10  EMU 17 
EMU H2   H2   H 0 1 N N N 73.259 36.547 24.495 -2.014 -0.145 -2.707 H2   EMU 18 
EMU H9C1 1H9C H 0 0 N N N 70.032 35.312 22.287 -4.811 3.054  -0.997 H9C1 EMU 19 
EMU H9C2 2H9C H 0 0 N N N 69.290 34.172 23.271 -3.609 3.995  -1.879 H9C2 EMU 20 
EMU H8   H8   H 0 1 N N N 75.949 32.463 20.167 0.747  1.300  2.914  H8   EMU 21 
EMU H9   H9   H 0 1 N N N 76.737 34.405 21.738 0.964  -0.484 1.115  H9   EMU 22 
EMU H11  H11  H 0 1 N N N 70.329 32.905 19.975 -6.150 4.058  0.804  H11  EMU 23 
EMU H12  H12  H 0 1 N N N 68.765 32.336 18.122 -7.113 6.142  1.723  H12  EMU 24 
EMU H13  H13  H 0 1 N N N 66.367 33.001 18.268 -6.136 8.340  1.113  H13  EMU 25 
EMU H14  H14  H 0 1 N N N 65.541 34.249 20.260 -4.190 8.449  -0.421 H14  EMU 26 
EMU H15  H15  H 0 1 N N N 67.109 34.819 22.117 -3.220 6.371  -1.346 H15  EMU 27 
EMU H10  H10  H 0 1 N N N 70.928 32.361 21.832 -2.779 3.755  0.816  H10  EMU 28 
# 
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 
EMU N1  C2   SING Y N 1  
EMU N1  C6   DOUB Y N 2  
EMU C2  N3   DOUB Y N 3  
EMU C2  H2   SING N N 4  
EMU N3  C4   SING Y N 5  
EMU C4  C5   DOUB Y N 6  
EMU C4  N9   SING Y N 7  
EMU C5  C6   SING Y N 8  
EMU C5  N7   SING Y N 9  
EMU C6  N10  SING N N 10 
EMU C9  C10  SING N N 11 
EMU C9  N10  SING N N 12 
EMU C9  H9C1 SING N N 13 
EMU C9  H9C2 SING N N 14 
EMU N7  C8   DOUB Y N 15 
EMU C8  N9   SING Y N 16 
EMU C8  H8   SING N N 17 
EMU N9  H9   SING N N 18 
EMU C10 C11  SING Y N 19 
EMU C10 C15  DOUB Y N 20 
EMU C11 C12  DOUB Y N 21 
EMU C11 H11  SING N N 22 
EMU C12 C13  SING Y N 23 
EMU C12 H12  SING N N 24 
EMU C13 C14  DOUB Y N 25 
EMU C13 H13  SING N N 26 
EMU C14 C15  SING Y N 27 
EMU C14 H14  SING N N 28 
EMU C15 H15  SING N N 29 
EMU N10 H10  SING N N 30 
# 
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 
EMU SMILES           ACDLabs              10.04 n2c1c(ncn1)c(nc2)NCc3ccccc3                                                                                     
EMU InChI            InChI                1.02b InChI=1/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)/f/h13,15H 
EMU InChIKey         InChI                1.02b NWBJYWHLCVSVIJ-YENFCIRVCT                                                                                       
EMU SMILES_CANONICAL CACTVS               3.341 C(Nc1ncnc2[nH]cnc12)c3ccccc3                                                                                    
EMU SMILES           CACTVS               3.341 C(Nc1ncnc2[nH]cnc12)c3ccccc3                                                                                    
EMU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CNc2c3c([nH]cn3)ncn2                                                                                  
EMU SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CNc2c3c([nH]cn3)ncn2                                                                                  
# 
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 
EMU "SYSTEMATIC NAME" ACDLabs              10.04 N-benzyl-9H-purin-6-amine         
EMU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-(phenylmethyl)-9H-purin-6-amine 
# 
