data_DX7
# 
_chem_comp.id                                    DX7 
_chem_comp.name                                  2-amino-4-oxo-6-phenyl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H9 N5 O" 
_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                        251.243 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DX7 
_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        3BMJ 
_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 
DX7 CAH  CAH  C 0 1 Y N N 16.020 -15.208 8.581  -2.947 -1.406 0.733  CAH  DX7 1  
DX7 CAF  CAF  C 0 1 Y N N 15.212 -15.348 9.708  -4.325 -1.477 0.723  CAF  DX7 2  
DX7 CAE  CAE  C 0 1 Y N N 15.345 -14.477 10.784 -5.061 -0.593 -0.047 CAE  DX7 3  
DX7 CAG  CAG  C 0 1 Y N N 16.296 -13.468 10.733 -4.421 0.368  -0.811 CAG  DX7 4  
DX7 CAI  CAI  C 0 1 Y N N 17.110 -13.336 9.612  -3.045 0.450  -0.811 CAI  DX7 5  
DX7 CAN  CAN  C 0 1 Y N N 16.978 -14.191 8.517  -2.295 -0.439 -0.036 CAN  DX7 6  
DX7 CAP  CAP  C 0 1 Y N N 17.835 -14.014 7.417  -0.822 -0.357 -0.030 CAP  DX7 7  
DX7 NAL  NAL  N 0 1 Y N N 18.571 -12.939 7.158  0.036  -1.421 -0.130 NAL  DX7 8  
DX7 CAR  CAR  C 0 1 Y N N 19.292 -13.106 6.049  1.335  -0.996 -0.092 CAR  DX7 9  
DX7 NAJ  NAJ  N 0 1 N N N 20.161 -12.282 5.433  2.509  -1.640 -0.154 NAJ  DX7 10 
DX7 CAM  CAM  C 0 1 N N N 20.795 -12.655 4.309  3.649  -0.989 -0.095 CAM  DX7 11 
DX7 NAB  NAB  N 0 1 N N N 21.648 -11.836 3.706  4.822  -1.696 -0.163 NAB  DX7 12 
DX7 NAK  NAK  N 0 1 N N N 20.553 -13.923 3.758  3.702  0.367  0.031  NAK  DX7 13 
DX7 CAQ  CAQ  C 0 1 N N N 19.660 -14.796 4.373  2.560  1.088  0.100  CAQ  DX7 14 
DX7 OAC  OAC  O 0 1 N N N 19.467 -15.900 3.874  2.592  2.301  0.213  OAC  DX7 15 
DX7 CAS  CAS  C 0 1 Y N N 19.024 -14.378 5.541  1.331  0.398  0.038  CAS  DX7 16 
DX7 CAO  CAO  C 0 1 Y N N 18.105 -14.941 6.415  -0.079 0.810  0.072  CAO  DX7 17 
DX7 CAD  CAD  C 0 1 N N N 17.530 -16.240 6.306  -0.585 2.145  0.190  CAD  DX7 18 
DX7 NAA  NAA  N 0 1 N N N 17.049 -17.265 6.248  -0.985 3.204  0.283  NAA  DX7 19 
DX7 HAH  HAH  H 0 1 N N N 15.906 -15.890 7.751  -2.375 -2.094 1.337  HAH  DX7 20 
DX7 HAF  HAF  H 0 1 N N N 14.477 -16.139 9.746  -4.830 -2.224 1.316  HAF  DX7 21 
DX7 HAE  HAE  H 0 1 N N N 14.713 -14.585 11.653 -6.139 -0.653 -0.051 HAE  DX7 22 
DX7 HAG  HAG  H 0 1 N N N 16.404 -12.785 11.563 -5.002 1.054  -1.410 HAG  DX7 23 
DX7 HAI  HAI  H 0 1 N N N 17.858 -12.557 9.589  -2.547 1.200  -1.408 HAI  DX7 24 
DX7 HNAL HNAL H 0 0 N N N 18.583 -12.113 7.721  -0.240 -2.347 -0.216 HNAL DX7 25 
DX7 HNAB HNAB H 0 0 N N N 22.030 -12.265 2.888  4.802  -2.661 -0.254 HNAB DX7 26 
DX7 HNAA HNAA H 0 0 N N N 21.877 -10.917 4.026  5.672  -1.230 -0.121 HNAA DX7 27 
DX7 HNAK HNAK H 0 0 N N N 21.024 -14.200 2.921  4.561  0.816  0.072  HNAK DX7 28 
# 
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 
DX7 CAH CAF  DOUB Y N 1  
DX7 CAH CAN  SING Y N 2  
DX7 CAF CAE  SING N N 3  
DX7 CAE CAG  DOUB Y N 4  
DX7 CAG CAI  SING N N 5  
DX7 CAI CAN  DOUB Y N 6  
DX7 CAN CAP  SING N N 7  
DX7 CAP NAL  SING Y N 8  
DX7 CAP CAO  DOUB N N 9  
DX7 NAL CAR  SING Y N 10 
DX7 CAR NAJ  SING N N 11 
DX7 CAR CAS  DOUB N N 12 
DX7 NAJ CAM  DOUB Y N 13 
DX7 CAM NAB  SING Y N 14 
DX7 CAM NAK  SING Y N 15 
DX7 NAK CAQ  SING N N 16 
DX7 CAQ OAC  DOUB N N 17 
DX7 CAQ CAS  SING Y N 18 
DX7 CAS CAO  SING N N 19 
DX7 CAO CAD  SING N N 20 
DX7 CAD NAA  TRIP N N 21 
DX7 CAH HAH  SING N N 22 
DX7 CAF HAF  SING N N 23 
DX7 CAE HAE  SING N N 24 
DX7 CAG HAG  SING N N 25 
DX7 CAI HAI  SING N N 26 
DX7 NAL HNAL SING N N 27 
DX7 NAB HNAB SING Y N 28 
DX7 NAB HNAA SING N N 29 
DX7 NAK HNAK 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 
DX7 SMILES           ACDLabs              10.04 N#Cc1c(nc2N=C(NC(=O)c12)N)c3ccccc3                                                                               
DX7 InChI            InChI                1.02b InChI=1/C13H9N5O/c14-6-8-9-11(17-13(15)18-12(9)19)16-10(8)7-4-2-1-3-5-7/h1-5H,(H4,15,16,17,18,19)/f/h16,18H,15H2 
DX7 InChIKey         InChI                1.02b VQYNAWQVXOOXHS-BAJWFNPZCL                                                                                        
DX7 SMILES_CANONICAL CACTVS               3.341 NC1=Nc2[nH]c(c3ccccc3)c(C#N)c2C(=O)N1                                                                            
DX7 SMILES           CACTVS               3.341 NC1=Nc2[nH]c(c3ccccc3)c(C#N)c2C(=O)N1                                                                            
DX7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2c(c3c([nH]2)N=C(NC3=O)N)C#N                                                                          
DX7 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(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 
DX7 "SYSTEMATIC NAME" ACDLabs              10.04 2-amino-4-oxo-6-phenyl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile 
DX7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-amino-4-oxo-6-phenyl-3,7-dihydropyrrolo[5,4-d]pyrimidine-5-carbonitrile     
# 
