data_DX6
# 
_chem_comp.id                                    DX6 
_chem_comp.name                                  2-amino-5-(2-phenylethyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H14 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-12-17 
_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                        254.287 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DX6 
_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        3BMH 
_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 
DX6 CAF  CAF  C 0 1 Y N N 20.937 15.793 8.731  -3.387 -1.278 0.154  CAF  DX6 1  
DX6 CAD  CAD  C 0 1 Y N N 20.871 16.119 10.083 -4.695 -1.647 -0.100 CAD  DX6 2  
DX6 CAC  CAC  C 0 1 Y N N 20.346 17.354 10.466 -5.690 -0.688 -0.131 CAC  DX6 3  
DX6 CAE  CAE  C 0 1 Y N N 19.889 18.265 9.513  -5.378 0.640  0.093  CAE  DX6 4  
DX6 CAG  CAG  C 0 1 Y N N 19.956 17.936 8.162  -4.070 1.009  0.348  CAG  DX6 5  
DX6 CAN  CAN  C 0 1 Y N N 20.478 16.700 7.773  -3.075 0.050  0.378  CAN  DX6 6  
DX6 CAI  CAI  C 0 1 N N N 20.554 16.330 6.291  -1.649 0.452  0.655  CAI  DX6 7  
DX6 CAJ  CAJ  C 0 1 N N N 19.158 16.108 5.694  -0.944 0.773  -0.664 CAJ  DX6 8  
DX6 CAP  CAP  C 0 1 Y N N 18.605 14.685 5.890  0.482  1.175  -0.386 CAP  DX6 9  
DX6 CAH  CAH  C 0 1 Y N N 18.949 13.805 6.831  0.949  2.426  -0.244 CAH  DX6 10 
DX6 NAL  NAL  N 0 1 Y N N 18.250 12.678 6.678  2.299  2.390  0.000  NAL  DX6 11 
DX6 CAR  CAR  C 0 1 Y N N 17.428 12.807 5.641  2.737  1.098  0.021  CAR  DX6 12 
DX6 NAK  NAK  N 0 1 N N N 16.528 11.968 5.095  3.937  0.531  0.214  NAK  DX6 13 
DX6 CAS  CAS  C 0 1 Y N N 17.627 14.079 5.111  1.624  0.278  -0.213 CAS  DX6 14 
DX6 CAQ  CAQ  C 0 1 N N N 16.886 14.487 4.002  1.796  -1.123 -0.238 CAQ  DX6 15 
DX6 OAB  OAB  O 0 1 N N N 17.033 15.603 3.506  0.852  -1.867 -0.442 OAB  DX6 16 
DX6 NAM  NAM  N 0 1 N N N 15.960 13.598 3.449  3.038  -1.618 -0.031 NAM  DX6 17 
DX6 CAO  CAO  C 0 1 N N N 15.802 12.328 4.020  4.086  -0.773 0.181  CAO  DX6 18 
DX6 NAA  NAA  N 0 1 N N N 14.921 11.484 3.499  5.336  -1.303 0.385  NAA  DX6 19 
DX6 HAF  HAF  H 0 1 N N N 21.342 14.840 8.423  -2.611 -2.028 0.183  HAF  DX6 20 
DX6 HAD  HAD  H 0 1 N N N 21.223 15.422 10.829 -4.939 -2.684 -0.275 HAD  DX6 21 
DX6 HAC  HAC  H 0 1 N N N 20.293 17.608 11.514 -6.712 -0.976 -0.330 HAC  DX6 22 
DX6 HAE  HAE  H 0 1 N N N 19.486 19.218 9.821  -6.155 1.389  0.068  HAE  DX6 23 
DX6 HAG  HAG  H 0 1 N N N 19.605 18.634 7.417  -3.826 2.046  0.523  HAG  DX6 24 
DX6 HAI  HAI  H 0 1 N N N 21.046 17.149 5.746  -1.638 1.333  1.297  HAI  DX6 25 
DX6 HAIA HAIA H 0 0 N N N 21.123 15.394 6.197  -1.131 -0.367 1.154  HAIA DX6 26 
DX6 HAJ  HAJ  H 0 1 N N N 18.466 16.810 6.182  -0.954 -0.108 -1.305 HAJ  DX6 27 
DX6 HAJA HAJA H 0 0 N N N 19.247 16.268 4.609  -1.462 1.592  -1.163 HAJA DX6 28 
DX6 HAH  HAH  H 0 1 N N N 19.684 13.978 7.603  0.353  3.324  -0.312 HAH  DX6 29 
DX6 HNAL HNAL H 0 0 N N N 18.332 11.864 7.253  2.860  3.169  0.138  HNAL DX6 30 
DX6 HNAM HNAM H 0 0 N N N 15.416 13.866 2.654  3.184  -2.577 -0.043 HNAM DX6 31 
DX6 HNAA HNAA H 0 0 N N N 14.927 10.630 4.020  6.091  -0.717 0.549  HNAA DX6 32 
DX6 HNAB HNAB H 0 0 N N N 14.340 11.672 2.707  5.464  -2.264 0.364  HNAB DX6 33 
# 
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 
DX6 CAF CAD  DOUB Y N 1  
DX6 CAF CAN  SING Y N 2  
DX6 CAD CAC  SING N N 3  
DX6 CAC CAE  DOUB Y N 4  
DX6 CAE CAG  SING N N 5  
DX6 CAG CAN  DOUB Y N 6  
DX6 CAN CAI  SING N N 7  
DX6 CAI CAJ  SING Y N 8  
DX6 CAJ CAP  SING N N 9  
DX6 CAP CAH  DOUB Y N 10 
DX6 CAP CAS  SING N N 11 
DX6 CAH NAL  SING N N 12 
DX6 NAL CAR  SING N N 13 
DX6 CAR NAK  SING N N 14 
DX6 CAR CAS  DOUB N N 15 
DX6 NAK CAO  DOUB N N 16 
DX6 CAS CAQ  SING N N 17 
DX6 CAQ OAB  DOUB N N 18 
DX6 CAQ NAM  SING Y N 19 
DX6 NAM CAO  SING Y N 20 
DX6 CAO NAA  SING Y N 21 
DX6 CAF HAF  SING N N 22 
DX6 CAD HAD  SING Y N 23 
DX6 CAC HAC  SING N N 24 
DX6 CAE HAE  SING N N 25 
DX6 CAG HAG  SING Y N 26 
DX6 CAI HAI  SING N N 27 
DX6 CAI HAIA SING N N 28 
DX6 CAJ HAJ  SING N N 29 
DX6 CAJ HAJA SING N N 30 
DX6 CAH HAH  SING N N 31 
DX6 NAL HNAL SING N N 32 
DX6 NAM HNAM SING N N 33 
DX6 NAA HNAA SING N N 34 
DX6 NAA HNAB SING N N 35 
# 
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 
DX6 SMILES           ACDLabs              10.04 O=C1c2c(cnc2N=C(N1)N)CCc3ccccc3                                                                                             
DX6 InChI            InChI                1.02b InChI=1/C14H14N4O/c15-14-17-12-11(13(19)18-14)10(8-16-12)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H4,15,16,17,18,19)/f/h16,18H,15H2 
DX6 InChIKey         InChI                1.02b GPZHVIFHNQJWLA-BAJWFNPZCE                                                                                                   
DX6 SMILES_CANONICAL CACTVS               3.341 NC1=Nc2[nH]cc(CCc3ccccc3)c2C(=O)N1                                                                                          
DX6 SMILES           CACTVS               3.341 NC1=Nc2[nH]cc(CCc3ccccc3)c2C(=O)N1                                                                                          
DX6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CCc2c[nH]c3c2C(=O)NC(=N3)N                                                                                        
DX6 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CCc2c[nH]c3c2C(=O)NC(=N3)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 
DX6 "SYSTEMATIC NAME" ACDLabs              10.04 2-amino-5-(2-phenylethyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one 
DX6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-amino-5-phenethyl-3,7-dihydropyrrolo[3,2-e]pyrimidin-4-one           
# 
