data_6AP
# 
_chem_comp.id                                    6AP 
_chem_comp.name                                  9H-PURINE-2,6-DIAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H6 N6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         2,6-DIAMINOPURINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-10-10 
_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                        150.141 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6AP 
_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        2B57 
_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 
6AP N9   N9   N 0 1 Y N N -10.742 -14.392 6.049  -1.764 -1.540 0.001  N9   6AP 1  
6AP C8   C8   C 0 1 Y N N -10.893 -13.393 5.182  -2.703 -0.549 0.001  C8   6AP 2  
6AP N7   N7   N 0 1 Y N N -11.404 -12.334 5.806  -2.120 0.614  0.000  N7   6AP 3  
6AP C5   C5   C 0 1 Y N N -11.580 -12.660 7.083  -0.775 0.444  0.000  C5   6AP 4  
6AP C4   C4   C 0 1 Y N N -11.158 -13.974 7.241  -0.531 -0.939 0.000  C4   6AP 5  
6AP N3   N3   N 0 1 Y N N -11.215 -14.554 8.449  0.724  -1.376 -0.005 N3   6AP 6  
6AP C2   C2   C 0 1 Y N N -11.674 -13.877 9.513  1.734  -0.521 0.001  C2   6AP 7  
6AP N2   N2   N 0 1 N N N -11.709 -14.468 10.704 3.028  -1.016 0.001  N2   6AP 8  
6AP N1   N1   N 0 1 Y N N -12.088 -12.606 9.387  1.550  0.793  0.001  N1   6AP 9  
6AP C6   C6   C 0 1 Y N N -12.054 -11.980 8.200  0.329  1.315  0.000  C6   6AP 10 
6AP N6   N6   N 0 1 N N N -12.477 -10.724 8.092  0.147  2.687  -0.001 N6   6AP 11 
6AP HN9  HN9  H 0 1 N N N -10.379 -15.300 5.840  -1.938 -2.495 0.001  HN9  6AP 12 
6AP H8   H8   H 0 1 N N N -10.640 -13.435 4.133  -3.771 -0.707 0.001  H8   6AP 13 
6AP HN21 1HN2 H 0 0 N N N -11.413 -15.406 10.884 3.781  -0.404 0.001  HN21 6AP 14 
6AP HN22 2HN2 H 0 0 N N N -12.073 -13.842 11.394 3.182  -1.973 0.006  HN22 6AP 15 
6AP HN61 1HN6 H 0 0 N N N -11.809 -10.191 7.573  0.916  3.278  -0.001 HN61 6AP 16 
6AP HN62 2HN6 H 0 0 N N N -12.583 -10.328 9.004  -0.750 3.057  -0.001 HN62 6AP 17 
# 
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 
6AP N9 C8   SING Y N 1  
6AP N9 C4   SING Y N 2  
6AP N9 HN9  SING N N 3  
6AP C8 N7   DOUB Y N 4  
6AP C8 H8   SING N N 5  
6AP N7 C5   SING Y N 6  
6AP C5 C4   SING Y N 7  
6AP C5 C6   DOUB Y N 8  
6AP C4 N3   DOUB Y N 9  
6AP N3 C2   SING Y N 10 
6AP C2 N2   SING N N 11 
6AP C2 N1   DOUB Y N 12 
6AP N2 HN21 SING N N 13 
6AP N2 HN22 SING N N 14 
6AP N1 C6   SING Y N 15 
6AP C6 N6   SING N N 16 
6AP N6 HN61 SING N N 17 
6AP N6 HN62 SING N N 18 
# 
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 
6AP SMILES           ACDLabs              10.04 n1c(c2ncnc2nc1N)N                                                              
6AP InChI            InChI                1.02b InChI=1/C5H6N6/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H5,6,7,8,9,10,11)/f/h9H,6-7H2 
6AP InChIKey         InChI                1.02b MSSXOMSJDRHRMC-WZTWZVOPCE                                                      
6AP SMILES_CANONICAL CACTVS               3.341 Nc1nc(N)c2nc[nH]c2n1                                                           
6AP SMILES           CACTVS               3.341 Nc1nc(N)c2nc[nH]c2n1                                                           
6AP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1[nH]c2c(n1)c(nc(n2)N)N                                                       
6AP SMILES           "OpenEye OEToolkits" 1.5.0 c1[nH]c2c(n1)c(nc(n2)N)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 
6AP "SYSTEMATIC NAME" ACDLabs              10.04 9H-purine-2,6-diamine 
6AP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 9H-purine-2,6-diamine 
# 
