data_DX8
# 
_chem_comp.id                                    DX8 
_chem_comp.name                                  2-amino-6-(4-methoxyphenyl)-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H11 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-12-20 
_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                        281.269 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DX8 
_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        3BMK 
_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 
DX8 CAA  CAA  C 0 1 N N N -14.438 16.692 11.790 6.409  0.357  0.641  CAA  DX8 1  
DX8 OAM  OAM  O 0 1 N N N -13.781 16.771 10.493 5.697  -0.599 -0.147 OAM  DX8 2  
DX8 CAO  CAO  C 0 1 Y N N -14.510 16.517 9.356  4.340  -0.536 -0.116 CAO  DX8 3  
DX8 CAG  CAG  C 0 1 Y N N -15.456 15.483 9.292  3.588  -1.437 -0.860 CAG  DX8 4  
DX8 CAI  CAI  C 0 1 Y N N -16.152 15.262 8.100  2.212  -1.377 -0.832 CAI  DX8 5  
DX8 CAF  CAF  C 0 1 Y N N -14.267 17.301 8.214  3.709  0.426  0.663  CAF  DX8 6  
DX8 CAH  CAH  C 0 1 Y N N -14.965 17.071 7.021  2.333  0.494  0.697  CAH  DX8 7  
DX8 CAP  CAP  C 0 1 Y N N -15.896 16.023 6.945  1.572  -0.407 -0.054 CAP  DX8 8  
DX8 CAR  CAR  C 0 1 Y N N -16.677 15.746 5.819  0.100  -0.338 -0.021 CAR  DX8 9  
DX8 NAL  NAL  N 0 1 Y N N -17.425 14.645 5.663  -0.746 -1.408 0.112  NAL  DX8 10 
DX8 CAT  CAT  C 0 1 Y N N -18.110 14.698 4.521  -2.049 -0.994 0.105  CAT  DX8 11 
DX8 NAJ  NAJ  N 0 1 N N N -18.966 13.813 3.982  -3.216 -1.649 0.204  NAJ  DX8 12 
DX8 CAN  CAN  C 0 1 N N N -19.563 14.057 2.808  -4.362 -1.008 0.170  CAN  DX8 13 
DX8 NAC  NAC  N 0 1 N N N -20.402 13.165 2.317  -5.527 -1.725 0.276  NAC  DX8 14 
DX8 NAK  NAK  N 0 1 N N N -19.303 15.247 2.103  -4.431 0.346  0.033  NAK  DX8 15 
DX8 CAS  CAS  C 0 1 N N N -18.419 16.199 2.634  -3.298 1.076  -0.073 CAS  DX8 16 
DX8 OAD  OAD  O 0 1 N N N -18.213 17.248 2.007  -3.344 2.288  -0.197 OAD  DX8 17 
DX8 CAU  CAU  C 0 1 Y N N -17.816 15.913 3.872  -2.061 0.398  -0.038 CAU  DX8 18 
DX8 CAQ  CAQ  C 0 1 Y N N -16.909 16.576 4.706  -0.656 0.822  -0.114 CAQ  DX8 19 
DX8 CAE  CAE  C 0 1 N N N -16.330 17.867 4.425  -0.167 2.161  -0.258 CAE  DX8 20 
DX8 NAB  NAB  N 0 1 N N N -15.870 18.889 4.201  0.222  3.222  -0.372 NAB  DX8 21 
DX8 HAA  HAA  H 0 1 N N N -13.679 16.672 12.586 6.155  1.363  0.307  HAA  DX8 22 
DX8 HAAA HAAA H 0 0 N N N -15.088 17.569 11.926 6.134  0.241  1.689  HAAA DX8 23 
DX8 HAAB HAAB H 0 0 N N N -15.044 15.775 11.839 7.481  0.196  0.526  HAAB DX8 24 
DX8 HAG  HAG  H 0 1 N N N -15.645 14.863 10.156 4.083  -2.186 -1.461 HAG  DX8 25 
DX8 HAI  HAI  H 0 1 N N N -16.905 14.488 8.065  1.628  -2.077 -1.410 HAI  DX8 26 
DX8 HAF  HAF  H 0 1 N N N -13.532 18.091 8.257  4.298  1.121  1.242  HAF  DX8 27 
DX8 HAH  HAH  H 0 1 N N N -14.787 17.699 6.161  1.844  1.241  1.303  HAH  DX8 28 
DX8 HNAL HNAL H 0 0 N N N -17.464 13.887 6.314  -0.459 -2.331 0.199  HNAL DX8 29 
DX8 HNAC HNAC H 0 0 N N N -20.771 13.476 1.441  -5.495 -2.690 0.375  HNAC DX8 30 
DX8 HNAA HNAA H 0 0 N N N -20.636 12.299 2.759  -6.382 -1.268 0.253  HNAA DX8 31 
DX8 HNAK HNAK H 0 0 N N N -19.748 15.414 1.223  -5.295 0.787  0.012  HNAK DX8 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 
DX8 CAA OAM  SING N N 1  
DX8 OAM CAO  SING N N 2  
DX8 CAO CAG  DOUB N N 3  
DX8 CAO CAF  SING N N 4  
DX8 CAG CAI  SING N N 5  
DX8 CAI CAP  DOUB Y N 6  
DX8 CAF CAH  DOUB Y N 7  
DX8 CAH CAP  SING Y N 8  
DX8 CAP CAR  SING N N 9  
DX8 CAR NAL  SING Y N 10 
DX8 CAR CAQ  DOUB N N 11 
DX8 NAL CAT  SING Y N 12 
DX8 CAT NAJ  SING N N 13 
DX8 CAT CAU  DOUB Y N 14 
DX8 NAJ CAN  DOUB N N 15 
DX8 CAN NAC  SING N N 16 
DX8 CAN NAK  SING Y N 17 
DX8 NAK CAS  SING Y N 18 
DX8 CAS OAD  DOUB Y N 19 
DX8 CAS CAU  SING N N 20 
DX8 CAU CAQ  SING N N 21 
DX8 CAQ CAE  SING Y N 22 
DX8 CAE NAB  TRIP N N 23 
DX8 CAA HAA  SING N N 24 
DX8 CAA HAAA SING N N 25 
DX8 CAA HAAB SING N N 26 
DX8 CAG HAG  SING N N 27 
DX8 CAI HAI  SING N N 28 
DX8 CAF HAF  SING N N 29 
DX8 CAH HAH  SING N N 30 
DX8 NAL HNAL SING N N 31 
DX8 NAC HNAC SING Y N 32 
DX8 NAC HNAA SING N N 33 
DX8 NAK HNAK 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 
DX8 SMILES           ACDLabs              10.04 N#Cc1c(nc2N=C(NC(=O)c12)N)c3ccc(OC)cc3                                                                                         
DX8 InChI            InChI                1.02b InChI=1/C14H11N5O2/c1-21-8-4-2-7(3-5-8)11-9(6-15)10-12(17-11)18-14(16)19-13(10)20/h2-5H,1H3,(H4,16,17,18,19,20)/f/h17,19H,16H2 
DX8 InChIKey         InChI                1.02b XIQVXNJSPIMGQQ-NDYKXECSCG                                                                                                      
DX8 SMILES_CANONICAL CACTVS               3.341 COc1ccc(cc1)c2[nH]c3N=C(N)NC(=O)c3c2C#N                                                                                        
DX8 SMILES           CACTVS               3.341 COc1ccc(cc1)c2[nH]c3N=C(N)NC(=O)c3c2C#N                                                                                        
DX8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1ccc(cc1)c2c(c3c([nH]2)N=C(NC3=O)N)C#N                                                                                      
DX8 SMILES           "OpenEye OEToolkits" 1.5.0 COc1ccc(cc1)c2c(c3c([nH]2)N=C(NC3=O)N)C#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 
DX8 "SYSTEMATIC NAME" ACDLabs              10.04 2-amino-6-(4-methoxyphenyl)-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile 
DX8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-amino-6-(4-methoxyphenyl)-4-oxo-3,7-dihydropyrrolo[5,4-d]pyrimidine-5-carbonitrile     
# 
