data_DX2
# 
_chem_comp.id                                    DX2 
_chem_comp.name                                  6-phenylpteridine-2,4,7-triamine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H11 N7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-12-17 
_chem_comp.pdbx_modified_date                    2008-12-12 
_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                        253.263 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DX2 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3BME 
_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 
DX2 C4   C4   C 0 1 Y N N -24.494 -8.996  23.149 -2.274 -1.468 0.154  C4   DX2 1  
DX2 C6   C6   C 0 1 Y N N -23.950 -12.385 24.310 0.907  0.221  -0.026 C6   DX2 2  
DX2 C7   C7   C 0 1 Y N N -25.272 -12.699 24.761 0.487  1.565  -0.157 C7   DX2 3  
DX2 N1   N1   N 0 1 Y N N -26.990 -9.639  24.039 -3.021 1.149  -0.101 N1   DX2 4  
DX2 N2   N2   N 0 1 N N N -27.690 -7.523  23.408 -5.247 0.485  -0.027 N2   DX2 5  
DX2 N3   N3   N 0 1 Y N N -25.504 -8.112  23.054 -3.548 -1.105 0.123  N3   DX2 6  
DX2 CAG  CAG  C 0 1 Y N N -22.927 -14.445 23.566 3.229  0.674  0.761  CAG  DX2 7  
DX2 CAE  CAE  C 0 1 Y N N -21.858 -15.348 23.469 4.575  0.370  0.781  CAE  DX2 8  
DX2 CAD  CAD  C 0 1 Y N N -20.655 -15.039 24.099 5.056  -0.700 0.048  CAD  DX2 9  
DX2 CAF  CAF  C 0 1 Y N N -20.551 -13.834 24.809 4.193  -1.471 -0.709 CAF  DX2 10 
DX2 CAH  CAH  C 0 1 Y N N -21.624 -12.930 24.898 2.845  -1.178 -0.737 CAH  DX2 11 
DX2 CAN  CAN  C 0 1 Y N N -22.840 -13.247 24.300 2.354  -0.100 -0.000 CAN  DX2 12 
DX2 N5   N5   N 0 1 Y N N -23.740 -11.175 23.774 0.016  -0.750 0.073  N5   DX2 13 
DX2 C4A  C4A  C 0 1 Y N N -24.729 -10.267 23.696 -1.282 -0.458 0.050  C4A  DX2 14 
DX2 N4   N4   N 0 1 N N N -23.286 -8.681  22.708 -1.920 -2.793 0.289  N4   DX2 15 
DX2 C2   C2   C 0 1 Y N N -26.733 -8.425  23.500 -3.902 0.170  -0.001 C2   DX2 16 
DX2 C8A  C8A  C 0 1 Y N N -26.013 -10.568 24.154 -1.707 0.887  -0.081 C8A  DX2 17 
DX2 N8   N8   N 0 1 Y N N -26.259 -11.779 24.677 -0.800 1.863  -0.181 N8   DX2 18 
DX2 NAB  NAB  N 0 1 N N N -25.611 -13.872 25.300 1.428  2.573  -0.260 NAB  DX2 19 
DX2 HN2  HN2  H 0 1 N N N -28.023 -7.295  24.323 -5.528 1.409  -0.118 HN2  DX2 20 
DX2 HN2A HN2A H 0 0 N N N -27.331 -6.700  22.969 -5.911 -0.219 0.045  HN2A DX2 21 
DX2 HAG  HAG  H 0 1 N N N -23.852 -14.678 23.058 2.854  1.507  1.336  HAG  DX2 22 
DX2 HAE  HAE  H 0 1 N N N -21.966 -16.268 22.914 5.254  0.969  1.370  HAE  DX2 23 
DX2 HAD  HAD  H 0 1 N N N -19.816 -15.716 24.042 6.110  -0.934 0.067  HAD  DX2 24 
DX2 HAF  HAF  H 0 1 N N N -19.620 -13.594 25.301 4.575  -2.305 -1.279 HAF  DX2 25 
DX2 HAH  HAH  H 0 1 N N N -21.505 -11.996 25.427 2.172  -1.780 -1.329 HAH  DX2 26 
DX2 HN4  HN4  H 0 1 N N N -23.305 -8.602  21.711 -2.607 -3.474 0.363  HN4  DX2 27 
DX2 HN4A HN4A H 0 0 N N N -23.003 -7.809  23.106 -0.984 -3.046 0.310  HN4A DX2 28 
DX2 HNAB HNAB H 0 0 N N N -25.696 -14.559 24.578 2.366  2.351  -0.370 HNAB DX2 29 
DX2 HNAA HNAA H 0 0 N N N -24.906 -14.156 25.950 1.150  3.501  -0.223 HNAA DX2 30 
# 
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 
DX2 C4  N3   DOUB Y N 1  
DX2 C4  C4A  SING Y N 2  
DX2 C4  N4   SING N N 3  
DX2 C6  C7   DOUB Y N 4  
DX2 C6  CAN  SING N N 5  
DX2 C6  N5   SING Y N 6  
DX2 C7  N8   SING Y N 7  
DX2 C7  NAB  SING N N 8  
DX2 N1  C2   DOUB Y N 9  
DX2 N1  C8A  SING Y N 10 
DX2 N2  C2   SING N N 11 
DX2 N3  C2   SING N N 12 
DX2 CAG CAE  DOUB N N 13 
DX2 CAG CAN  SING Y N 14 
DX2 CAE CAD  SING Y N 15 
DX2 CAD CAF  DOUB Y N 16 
DX2 CAF CAH  SING N N 17 
DX2 CAH CAN  DOUB Y N 18 
DX2 N5  C4A  DOUB N N 19 
DX2 C4A C8A  SING Y N 20 
DX2 C8A N8   DOUB N N 21 
DX2 N2  HN2  SING Y N 22 
DX2 N2  HN2A SING N N 23 
DX2 CAG HAG  SING Y N 24 
DX2 CAE HAE  SING N N 25 
DX2 CAD HAD  SING Y N 26 
DX2 CAF HAF  SING Y N 27 
DX2 CAH HAH  SING N N 28 
DX2 N4  HN4  SING N N 29 
DX2 N4  HN4A SING Y N 30 
DX2 NAB HNAB SING N N 31 
DX2 NAB HNAA SING N N 32 
# 
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 
DX2 SMILES           ACDLabs              10.04 n1c3c(nc(c1c2ccccc2)N)nc(nc3N)N                                                                                 
DX2 InChI            InChI                1.02b InChI=1/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)/f/h13-15H2 
DX2 InChIKey         InChI                1.02b FNYLWPVRPXGIIP-VLYIBAHHCJ                                                                                       
DX2 SMILES_CANONICAL CACTVS               3.341 Nc1nc(N)c2nc(c3ccccc3)c(N)nc2n1                                                                                 
DX2 SMILES           CACTVS               3.341 Nc1nc(N)c2nc(c3ccccc3)c(N)nc2n1                                                                                 
DX2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2c(nc3c(n2)c(nc(n3)N)N)N                                                                             
DX2 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2c(nc3c(n2)c(nc(n3)N)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 
DX2 "SYSTEMATIC NAME" ACDLabs              10.04 6-phenylpteridine-2,4,7-triamine 
DX2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6-phenylpteridine-2,4,7-triamine 
# 
