data_DX3
# 
_chem_comp.id                                    DX3 
_chem_comp.name                                  6,7,7-trimethyl-7,8-dihydropteridine-2,4-diamine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H14 N6" 
_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                        206.248 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DX3 
_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        3BMF 
_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 
DX3 C4   C4   C 0 1 Y N N -21.348 17.461 52.100 0.352  0.742  0.271  C4   DX3 1  
DX3 C5   C5   C 0 1 Y N N -22.043 18.445 51.394 0.342  -0.658 0.145  C5   DX3 2  
DX3 C6   C6   C 0 1 Y N N -23.347 18.177 50.982 1.565  -1.314 -0.049 C6   DX3 3  
DX3 N1   N1   N 0 1 Y N N -23.896 16.985 51.275 2.677  -0.584 -0.100 N1   DX3 4  
DX3 N3   N3   N 0 1 Y N N -21.949 16.284 52.366 1.502  1.394  0.213  N3   DX3 5  
DX3 NAI  NAI  N 0 1 N N N -20.030 17.693 52.529 -0.860 1.393  0.447  NAI  DX3 6  
DX3 CAO  CAO  C 0 1 N N N -19.329 18.979 52.262 -2.057 0.748  -0.118 CAO  DX3 7  
DX3 CAB  CAB  C 0 1 N N N -18.041 18.691 51.489 -2.130 1.029  -1.620 CAB  DX3 8  
DX3 CAC  CAC  C 0 1 N N N -19.000 19.626 53.597 -3.308 1.302  0.568  CAC  DX3 9  
DX3 CAJ  CAJ  C 0 1 N N N -20.224 19.961 51.468 -1.971 -0.738 0.113  CAJ  DX3 10 
DX3 CAA  CAA  C 0 1 N N N -19.704 21.356 51.072 -3.242 -1.541 0.220  CAA  DX3 11 
DX3 NAF  NAF  N 0 1 N N N -21.477 19.631 51.108 -0.837 -1.340 0.220  NAF  DX3 12 
DX3 C2   C2   C 0 1 Y N N -23.212 16.048 51.956 2.639  0.734  0.030  C2   DX3 13 
DX3 NAD  NAD  N 0 1 N N N -23.796 14.885 52.224 3.824  1.447  -0.027 NAD  DX3 14 
DX3 NAE  NAE  N 0 1 N N N -24.051 19.085 50.303 1.616  -2.691 -0.185 NAE  DX3 15 
DX3 HNAI HNAI H 0 0 N N N -20.053 17.603 53.525 -0.916 2.237  0.921  HNAI DX3 16 
DX3 HAB  HAB  H 0 1 N N N -18.265 18.622 50.414 -1.240 0.631  -2.107 HAB  DX3 17 
DX3 HABA HABA H 0 0 N N N -17.321 19.504 51.661 -3.016 0.551  -2.037 HABA DX3 18 
DX3 HABB HABB H 0 0 N N N -17.611 17.740 51.835 -2.185 2.105  -1.786 HABB DX3 19 
DX3 HAC  HAC  H 0 1 N N N -18.920 18.849 54.372 -3.364 2.378  0.405  HAC  DX3 20 
DX3 HACA HACA H 0 0 N N N -18.044 20.164 53.518 -4.193 0.824  0.149  HACA DX3 21 
DX3 HACB HACB H 0 0 N N N -19.798 20.333 53.868 -3.256 1.099  1.637  HACB DX3 22 
DX3 HAA  HAA  H 0 1 N N N -19.580 21.972 51.975 -3.535 -1.891 -0.770 HAA  DX3 23 
DX3 HAAA HAAA H 0 0 N N N -18.735 21.255 50.562 -3.077 -2.397 0.874  HAAA DX3 24 
DX3 HAAB HAAB H 0 0 N N N -20.426 21.838 50.396 -4.033 -0.915 0.633  HAAB DX3 25 
DX3 HNAD HNAD H 0 0 N N N -23.943 14.381 51.373 4.664  0.980  -0.160 HNAD DX3 26 
DX3 HNAA HNAA H 0 0 N N N -23.209 14.350 52.831 3.814  2.412  0.066  HNAA DX3 27 
DX3 HNAE HNAE H 0 0 N N N -24.227 19.877 50.888 0.799  -3.212 -0.146 HNAE DX3 28 
DX3 HNAB HNAB H 0 0 N N N -23.533 19.374 49.498 2.468  -3.134 -0.319 HNAB DX3 29 
# 
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 
DX3 C4  C5   DOUB Y N 1  
DX3 C4  N3   SING Y N 2  
DX3 C4  NAI  SING N N 3  
DX3 C5  C6   SING Y N 4  
DX3 C5  NAF  SING N N 5  
DX3 C6  N1   DOUB Y N 6  
DX3 C6  NAE  SING N N 7  
DX3 N1  C2   SING Y N 8  
DX3 N3  C2   DOUB Y N 9  
DX3 NAI CAO  SING N N 10 
DX3 CAO CAB  SING N N 11 
DX3 CAO CAC  SING N N 12 
DX3 CAO CAJ  SING N N 13 
DX3 CAJ CAA  SING N N 14 
DX3 CAJ NAF  DOUB N N 15 
DX3 C2  NAD  SING N N 16 
DX3 NAI HNAI SING N N 17 
DX3 CAB HAB  SING N N 18 
DX3 CAB HABA SING N N 19 
DX3 CAB HABB SING N N 20 
DX3 CAC HAC  SING N N 21 
DX3 CAC HACA SING N N 22 
DX3 CAC HACB SING N N 23 
DX3 CAA HAA  SING N N 24 
DX3 CAA HAAA SING N N 25 
DX3 CAA HAAB SING N N 26 
DX3 NAD HNAD SING N N 27 
DX3 NAD HNAA SING N N 28 
DX3 NAE HNAE SING N N 29 
DX3 NAE HNAB SING N N 30 
# 
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 
DX3 SMILES           ACDLabs              10.04 n2c(nc1c(N=C(C(N1)(C)C)C)c2N)N                                                                     
DX3 InChI            InChI                1.02b InChI=1/C9H14N6/c1-4-9(2,3)15-7-5(12-4)6(10)13-8(11)14-7/h1-3H3,(H5,10,11,13,14,15)/f/h15H,10-11H2 
DX3 InChIKey         InChI                1.02b GDXJTHGAKWYHNK-VOPDANROCX                                                                          
DX3 SMILES_CANONICAL CACTVS               3.341 CC1=Nc2c(N)nc(N)nc2NC1(C)C                                                                         
DX3 SMILES           CACTVS               3.341 CC1=Nc2c(N)nc(N)nc2NC1(C)C                                                                         
DX3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1=Nc2c(nc(nc2NC1(C)C)N)N                                                                         
DX3 SMILES           "OpenEye OEToolkits" 1.5.0 CC1=Nc2c(nc(nc2NC1(C)C)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 
DX3 "SYSTEMATIC NAME" ACDLabs              10.04 6,7,7-trimethyl-7,8-dihydropteridine-2,4-diamine 
DX3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6,7,7-trimethyl-8H-pteridine-2,4-diamine         
# 
