data_3MA
# 
_chem_comp.id                                    3MA 
_chem_comp.name                                  6-AMINO-3-METHYLPURINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H8 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     1999-10-08 
_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                        150.161 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3MA 
_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        3MAG 
_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 
3MA N9   N9   N 0 1 Y N N 16.587 14.258 22.170 1.328  -1.578 0.000  N9   3MA 1  
3MA C4   C4   C 0 1 Y N N 17.123 13.100 21.622 0.748  -0.335 -0.005 C4   3MA 2  
3MA N3   N3   N 1 1 Y N N 16.877 11.811 22.009 1.205  0.914  0.001  N3   3MA 3  
3MA CN3  CN3  C 0 1 N N N 15.983 11.363 23.063 2.649  1.158  0.001  CN3  3MA 4  
3MA C2   C2   C 0 1 Y N N 17.590 10.968 21.241 0.371  1.933  0.000  C2   3MA 5  
3MA N1   N1   N 0 1 Y N N 18.422 11.217 20.224 -0.940 1.776  0.000  N1   3MA 6  
3MA C6   C6   C 0 1 Y N N 18.627 12.484 19.858 -1.489 0.566  0.000  C6   3MA 7  
3MA N6   N6   N 0 1 N N N 19.426 12.709 18.829 -2.864 0.412  0.000  N6   3MA 8  
3MA C5   C5   C 0 1 Y N N 17.949 13.503 20.593 -0.640 -0.554 0.000  C5   3MA 9  
3MA N7   N7   N 0 1 Y N N 17.929 14.900 20.488 -0.832 -1.895 0.001  N7   3MA 10 
3MA C8   C8   C 0 1 Y N N 17.113 15.286 21.434 0.322  -2.498 0.001  C8   3MA 11 
3MA HN9  HN9  H 0 1 N N N 15.938 14.337 22.953 2.279  -1.768 0.000  HN9  3MA 12 
3MA H31  1H3  H 0 1 N N N 15.782 10.312 23.378 2.859  2.096  -0.513 H31  3MA 13 
3MA H32  2H3  H 0 1 N N N 16.300 11.904 23.984 3.007  1.218  1.029  H32  3MA 14 
3MA H33  3H3  H 0 1 N N N 14.987 11.808 22.830 3.156  0.341  -0.513 H33  3MA 15 
3MA H2   H2   H 0 1 N N N 17.473 9.898  21.484 0.775  2.934  0.000  H2   3MA 16 
3MA HN61 1HN6 H 0 0 N N N 19.625 13.669 18.584 -3.439 1.192  0.000  HN61 3MA 17 
3MA HN62 2HN6 H 0 0 N N N 19.832 11.927 18.322 -3.252 -0.477 0.000  HN62 3MA 18 
3MA H8   H8   H 0 1 N N N 16.893 16.355 21.592 0.461  -3.569 0.001  H8   3MA 19 
# 
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 
3MA N9  C4   SING Y N 1  
3MA N9  C8   SING Y N 2  
3MA N9  HN9  SING N N 3  
3MA C4  N3   SING Y N 4  
3MA C4  C5   DOUB Y N 5  
3MA N3  CN3  SING N N 6  
3MA N3  C2   DOUB Y N 7  
3MA CN3 H31  SING N N 8  
3MA CN3 H32  SING N N 9  
3MA CN3 H33  SING N N 10 
3MA C2  N1   SING Y N 11 
3MA C2  H2   SING N N 12 
3MA N1  C6   DOUB Y N 13 
3MA C6  N6   SING N N 14 
3MA C6  C5   SING Y N 15 
3MA N6  HN61 SING N N 16 
3MA N6  HN62 SING N N 17 
3MA C5  N7   SING Y N 18 
3MA N7  C8   DOUB Y N 19 
3MA C8  H8   SING N N 20 
# 
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 
3MA SMILES           ACDLabs              10.04 n2c[n+](c1c(ncn1)c2N)C                                                                    
3MA InChI            InChI                1.02b InChI=1/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,1H3,(H2,7,8,9)/p+1/fC6H8N5/h9H,7H2/q+1 
3MA InChIKey         InChI                1.02b YLIQVEPMZVVUEK-HMFRFSHUCO                                                                 
3MA SMILES_CANONICAL CACTVS               3.341 C[n+]1cnc(N)c2nc[nH]c12                                                                   
3MA SMILES           CACTVS               3.341 C[n+]1cnc(N)c2nc[nH]c12                                                                   
3MA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[n+]1cnc(c2c1[nH]cn2)N                                                                   
3MA SMILES           "OpenEye OEToolkits" 1.5.0 C[n+]1cnc(c2c1[nH]cn2)N                                                                   
# 
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 
3MA "SYSTEMATIC NAME" ACDLabs              10.04 6-amino-3-methyl-9H-purin-3-ium 
3MA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-methyl-9H-purin-3-ium-6-amine 
# 
