data_AP6
# 
_chem_comp.id                                    AP6 
_chem_comp.name                                  2,4-DIAMINO-6-PHENYL-5,6,7,8,-TETRAHYDROPTERIDINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H14 N6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-12-16 
_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                        242.280 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AP6 
_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        1DMK 
_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 
AP6 N1   N1   N 0 1 Y N N 2.714  6.861  56.215 -1.175 -0.024 2.983  N1   AP6 1  
AP6 C2   C2   C 0 1 Y N N 1.998  6.961  57.513 -0.159 -0.068 3.831  C2   AP6 2  
AP6 N2   N2   N 0 1 N N N 2.057  8.058  58.262 -0.415 -0.147 5.191  N2   AP6 3  
AP6 N3   N3   N 0 1 Y N N 1.268  5.834  57.879 1.096  -0.044 3.410  N3   AP6 4  
AP6 C4   C4   C 0 1 Y N N 1.166  4.626  57.135 1.383  0.034  2.115  C4   AP6 5  
AP6 N4   N4   N 0 1 N N N 0.371  3.479  57.595 2.705  0.061  1.687  N4   AP6 6  
AP6 C9   C9   C 0 1 Y N N 1.892  4.620  55.899 0.337  0.089  1.186  C9   AP6 7  
AP6 C10  C10  C 0 1 Y N N 2.667  5.724  55.442 -0.963 0.055  1.672  C10  AP6 8  
AP6 N5   N5   N 0 1 N N N 1.814  3.424  55.152 0.642  0.182  -0.177 N5   AP6 9  
AP6 C6   C6   C 0 1 N N R 2.143  3.603  53.779 -0.461 -0.363 -0.967 C6   AP6 10 
AP6 C7   C7   C 0 1 N N N 3.457  4.399  53.569 -1.756 0.383  -0.619 C7   AP6 11 
AP6 N8   N8   N 0 1 N N N 3.337  5.694  54.275 -2.047 0.096  0.797  N8   AP6 12 
AP6 C11  C11  C 0 1 Y N N 2.212  2.259  53.060 -0.161 -0.194 -2.434 C11  AP6 13 
AP6 C12  C12  C 0 1 Y N N 3.460  1.817  52.214 -0.078 -1.303 -3.255 C12  AP6 14 
AP6 C16  C16  C 0 1 Y N N 1.126  1.381  53.132 0.024  1.070  -2.960 C16  AP6 15 
AP6 C13  C13  C 0 1 Y N N 3.424  0.575  51.571 0.196  -1.147 -4.601 C13  AP6 16 
AP6 C15  C15  C 0 1 Y N N 1.152  0.130  52.457 0.303  1.225  -4.304 C15  AP6 17 
AP6 C14  C14  C 0 1 Y N N 2.285  -0.259 51.688 0.387  0.116  -5.125 C14  AP6 18 
AP6 HN21 1HN2 H 0 0 N N N 1.565  8.126  59.153 0.319  -0.183 5.822  HN21 AP6 19 
AP6 HN22 2HN2 H 0 0 N N N 1.767  8.846  57.683 -1.331 -0.161 5.512  HN22 AP6 20 
AP6 HN41 1HN4 H 0 0 N N N 0.297  2.612  57.061 3.426  0.022  2.336  HN41 AP6 21 
AP6 HN42 2HN4 H 0 0 N N N -0.576 3.812  57.771 2.908  0.119  0.741  HN42 AP6 22 
AP6 HN5  HN5  H 0 1 N N N 0.896  2.991  55.252 1.438  -0.416 -0.338 HN5  AP6 23 
AP6 H6   H6   H 0 1 N N N 1.323  4.214  53.335 -0.580 -1.423 -0.740 H6   AP6 24 
AP6 H71  1H7  H 0 1 N N N 4.360  3.824  53.879 -1.617 1.455  -0.761 H71  AP6 25 
AP6 H72  2H7  H 0 1 N N N 3.716  4.520  52.491 -2.572 0.026  -1.247 H72  AP6 26 
AP6 HN8  HN8  H 0 1 N N N 4.269  6.083  54.416 -2.954 -0.057 1.106  HN8  AP6 27 
AP6 H12  H12  H 0 1 N N N 4.387  2.395  52.067 -0.228 -2.291 -2.845 H12  AP6 28 
AP6 H16  H16  H 0 1 N N N 0.244  1.676  53.724 -0.040 1.937  -2.318 H16  AP6 29 
AP6 H13  H13  H 0 1 N N N 4.292  0.253  50.972 0.262  -2.014 -5.242 H13  AP6 30 
AP6 H15  H15  H 0 1 N N N 0.283  -0.546 52.530 0.453  2.213  -4.714 H15  AP6 31 
AP6 H14  H14  H 0 1 N N N 2.280  -1.232 51.169 0.603  0.238  -6.177 H14  AP6 32 
# 
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 
AP6 N1  C2   DOUB Y N 1  
AP6 N1  C10  SING Y N 2  
AP6 C2  N2   SING N N 3  
AP6 C2  N3   SING Y N 4  
AP6 N2  HN21 SING N N 5  
AP6 N2  HN22 SING N N 6  
AP6 N3  C4   DOUB Y N 7  
AP6 C4  N4   SING N N 8  
AP6 C4  C9   SING Y N 9  
AP6 N4  HN41 SING N N 10 
AP6 N4  HN42 SING N N 11 
AP6 C9  C10  DOUB Y N 12 
AP6 C9  N5   SING N N 13 
AP6 C10 N8   SING N N 14 
AP6 N5  C6   SING N N 15 
AP6 N5  HN5  SING N N 16 
AP6 C6  C7   SING N N 17 
AP6 C6  C11  SING N N 18 
AP6 C6  H6   SING N N 19 
AP6 C7  N8   SING N N 20 
AP6 C7  H71  SING N N 21 
AP6 C7  H72  SING N N 22 
AP6 N8  HN8  SING N N 23 
AP6 C11 C12  DOUB Y N 24 
AP6 C11 C16  SING Y N 25 
AP6 C12 C13  SING Y N 26 
AP6 C12 H12  SING N N 27 
AP6 C16 C15  DOUB Y N 28 
AP6 C16 H16  SING N N 29 
AP6 C13 C14  DOUB Y N 30 
AP6 C13 H13  SING N N 31 
AP6 C15 C14  SING Y N 32 
AP6 C15 H15  SING N N 33 
AP6 C14 H14  SING N N 34 
# 
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 
AP6 SMILES           ACDLabs              10.04 n3c(nc2c(NC(c1ccccc1)CN2)c3N)N                                                                                                    
AP6 InChI            InChI                1.02b InChI=1/C12H14N6/c13-10-9-11(18-12(14)17-10)15-6-8(16-9)7-4-2-1-3-5-7/h1-5,8,16H,6H2,(H5,13,14,15,17,18)/t8-/m0/s1/f/h15H,13-14H2 
AP6 InChIKey         InChI                1.02b VEKRIXRQADJFAG-FFVDVOHMDN                                                                                                         
AP6 SMILES_CANONICAL CACTVS               3.341 Nc1nc(N)c2N[C@@H](CNc2n1)c3ccccc3                                                                                                 
AP6 SMILES           CACTVS               3.341 Nc1nc(N)c2N[CH](CNc2n1)c3ccccc3                                                                                                   
AP6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)[C@@H]2CNc3c(c(nc(n3)N)N)N2                                                                                             
AP6 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C2CNc3c(c(nc(n3)N)N)N2                                                                                                  
# 
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 
AP6 "SYSTEMATIC NAME" ACDLabs              10.04 (6R)-6-phenyl-5,6,7,8-tetrahydropteridine-2,4-diamine 
AP6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (6R)-6-phenyl-5,6,7,8-tetrahydropteridine-2,4-diamine 
# 
