data_39A
# 
_chem_comp.id                                    39A 
_chem_comp.name                                  6-AMINO-3,9-DIMETHYL-9H-PURIN-3-IUM 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H10 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         3,9-DIMETHYLADENINE 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2003-07-07 
_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                        164.188 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     39A 
_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        1PU7 
_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 
39A N6   N6   N 0 1 N N N 133.553 31.908 3.627 -3.033 0.894  0.000  N6   39A 1  
39A C6   C6   C 0 1 Y N N 132.320 31.683 4.131 -1.875 0.135  0.000  C6   39A 2  
39A C5   C5   C 0 1 Y N N 131.319 32.488 3.680 -0.612 0.751  0.000  C5   39A 3  
39A N7   N7   N 0 1 Y N N 131.281 33.543 2.776 -0.178 2.034  0.000  N7   39A 4  
39A C4   C4   C 0 1 Y N N 130.006 32.227 4.216 0.527  -0.072 -0.005 C4   39A 5  
39A N9   N9   N 0 1 Y N N 129.187 33.079 3.663 1.606  0.775  0.001  N9   39A 6  
39A C8   C8   C 0 1 Y N N 129.940 33.857 2.814 1.123  2.050  0.001  C8   39A 7  
39A C9M  C9M  C 0 1 N N N 127.760 33.044 4.067 3.017  0.382  0.000  C9M  39A 8  
39A N3   N3   N 1 1 Y N N 129.746 31.217 5.173 0.370  -1.392 0.001  N3   39A 9  
39A C3M  C3M  C 0 1 N N N 128.390 30.979 5.742 1.549  -2.262 0.000  C3M  39A 10 
39A C2   C2   C 0 1 Y N N 130.796 30.489 5.573 -0.834 -1.925 0.001  C2   39A 11 
39A N1   N1   N 0 1 Y N N 132.022 30.720 5.063 -1.933 -1.193 0.000  N1   39A 12 
39A HN61 1HN6 H 0 0 N N N 134.303 31.304 3.964 -2.978 1.862  -0.001 HN61 39A 13 
39A HN62 2HN6 H 0 0 N N N 133.808 32.884 3.771 -3.899 0.457  0.000  HN62 39A 14 
39A H8   H8   H 0 1 N N N 129.502 34.669 2.210 1.732  2.943  0.001  H8   39A 15 
39A H9M1 1H9M H 0 0 N N N 127.060 33.772 3.594 3.367  0.284  1.028  H9M1 39A 16 
39A H9M2 2H9M H 0 0 N N N 127.365 32.011 3.919 3.128  -0.573 -0.514 H9M2 39A 17 
39A H9M3 3H9M H 0 0 N N N 127.693 33.141 5.175 3.606  1.142  -0.513 H9M3 39A 18 
39A H3M1 1H3M H 0 0 N N N 128.185 30.183 6.495 1.841  -2.478 -1.027 H3M1 39A 19 
39A H3M2 2H3M H 0 0 N N N 128.029 31.944 6.167 2.370  -1.762 0.514  H3M2 39A 20 
39A H3M3 3H3M H 0 0 N N N 127.690 30.820 4.888 1.312  -3.194 0.514  H3M3 39A 21 
39A H2   H2   H 0 1 N N N 130.650 29.695 6.325 -0.926 -3.001 0.001  H2   39A 22 
# 
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 
39A N6  C6   SING N N 1  
39A N6  HN61 SING N N 2  
39A N6  HN62 SING N N 3  
39A C6  C5   SING Y N 4  
39A C6  N1   DOUB Y N 5  
39A C5  N7   SING Y N 6  
39A C5  C4   DOUB Y N 7  
39A N7  C8   DOUB Y N 8  
39A C4  N9   SING Y N 9  
39A C4  N3   SING Y N 10 
39A N9  C8   SING Y N 11 
39A N9  C9M  SING N N 12 
39A C8  H8   SING N N 13 
39A C9M H9M1 SING N N 14 
39A C9M H9M2 SING N N 15 
39A C9M H9M3 SING N N 16 
39A N3  C3M  SING N N 17 
39A N3  C2   DOUB Y N 18 
39A C3M H3M1 SING N N 19 
39A C3M H3M2 SING N N 20 
39A C3M H3M3 SING N N 21 
39A C2  N1   SING Y N 22 
39A C2  H2   SING N N 23 
# 
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 
39A SMILES           ACDLabs              10.04 n2c[n+](c1c(ncn1C)c2N)C                                                            
39A InChI            InChI                1.02b InChI=1/C7H9N5/c1-11-3-9-5-6(8)10-4-12(2)7(5)11/h3-4,8H,1-2H3/p+1/fC7H10N5/h8H/q+1 
39A InChIKey         InChI                1.02b YXTNRNJPEDJTNF-FBUWVFPDCH                                                          
39A SMILES_CANONICAL CACTVS               3.341 Cn1cnc2c(N)nc[n+](C)c12                                                            
39A SMILES           CACTVS               3.341 Cn1cnc2c(N)nc[n+](C)c12                                                            
39A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cn1cnc2c1[n+](cnc2N)C                                                              
39A SMILES           "OpenEye OEToolkits" 1.5.0 Cn1cnc2c1[n+](cnc2N)C                                                              
# 
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 
39A "SYSTEMATIC NAME" ACDLabs              10.04 6-amino-3,9-dimethyl-9H-purin-3-ium 
39A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3,9-dimethylpurin-3-ium-6-amine     
# 
