data_DG1
# 
_chem_comp.id                                    DG1 
_chem_comp.name                                  "(4S)-ISONICOTINIC-ACETYL-NICOTINAMIDE-ADENINE DINUCLEOTIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H33 N8 O18 P3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         
"{(2R,3S,4R,5R)-5-[(4S)-3-(AMINOCARBONYL)-4-ISONICOTINOYLPYRIDIN-1(4H)-YL]-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL}METHYL [(2R,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3-HYDROXY-4-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-06-22 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        850.515 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DG1 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
DG1 CAT    CAT  C 0 1 Y N N 12.215 -37.067 10.512 4.339  4.809  1.552  CAT    DG1 1  
DG1 CAR    CAR  C 0 1 Y N N 13.515 -37.409 10.301 4.205  5.686  2.610  CAR    DG1 2  
DG1 NAZ    NAZ  N 0 1 Y N N 13.872 -38.651 10.324 5.202  5.895  3.447  NAZ    DG1 3  
DG1 CAS    CAS  C 0 1 Y N N 13.043 -39.618 10.543 6.364  5.285  3.318  CAS    DG1 4  
DG1 CAU    CAU  C 0 1 Y N N 11.732 -39.344 10.751 6.587  4.392  2.289  CAU    DG1 5  
DG1 CBN    CBN  C 0 1 Y N N 11.317 -38.056 10.729 5.556  4.138  1.376  CBN    DG1 6  
DG1 CBK    CBK  C 0 1 N N N 9.921  -37.680 10.963 5.746  3.192  0.260  CBK    DG1 7  
DG1 OAD    OAD  O 0 1 N N N 9.624  -36.534 10.759 4.845  2.986  -0.518 OAD    DG1 8  
DG1 CBT    CBT  C 0 1 N N S 8.910  -38.654 11.554 7.065  2.482  0.090  CBT    DG1 9  
DG1 CBL    CBL  C 0 1 N N N 7.558  -38.056 11.296 7.292  2.203  -1.368 CBL    DG1 10 
DG1 CAQ    CAQ  C 0 1 N N N 6.794  -37.527 12.317 7.128  0.969  -1.878 CAQ    DG1 11 
DG1 CBJ    CBJ  C 0 1 N N N 7.157  -38.009 9.829  7.685  3.260  -2.223 CBJ    DG1 12 
DG1 OAC    OAC  O 0 1 N N N 7.890  -38.485 8.995  7.872  3.048  -3.407 OAC    DG1 13 
DG1 NAA    NAA  N 0 1 N N N 6.030  -37.449 9.527  7.852  4.502  -1.726 NAA    DG1 14 
DG1 CAO    CAO  C 0 1 N N N 9.185  -38.742 13.012 7.044  1.207  0.883  CAO    DG1 15 
DG1 CAP    CAP  C 0 1 N N N 8.380  -38.172 13.946 6.897  0.035  0.306  CAP    DG1 16 
DG1 NBZ    NBZ  N 0 1 N N N 7.192  -37.612 13.619 6.758  -0.070 -1.072 NBZ    DG1 17 
DG1 "C1'"  C1*  C 0 1 N N R 6.436  -37.044 14.692 6.215  -1.296 -1.661 "C1'"  DG1 18 
DG1 "O4'"  O4*  O 0 1 N N N 5.199  -37.611 14.828 4.996  -1.685 -0.992 "O4'"  DG1 19 
DG1 "C2'"  C2*  C 0 1 N N R 6.232  -35.663 14.215 7.166  -2.493 -1.406 "C2'"  DG1 20 
DG1 "O2'"  O2*  O 0 1 N N N 7.216  -34.820 14.695 8.172  -2.571 -2.418 "O2'"  DG1 21 
DG1 "C3'"  C3*  C 0 1 N N S 5.077  -35.331 15.019 6.199  -3.700 -1.494 "C3'"  DG1 22 
DG1 "O3'"  O3*  O 0 1 N N N 5.598  -35.195 16.286 6.260  -4.295 -2.792 "O3'"  DG1 23 
DG1 "C4'"  C4*  C 0 1 N N R 4.281  -36.594 14.921 4.807  -3.088 -1.245 "C4'"  DG1 24 
DG1 "C5'"  C5*  C 0 1 N N N 3.311  -36.716 13.795 4.156  -3.753 -0.031 "C5'"  DG1 25 
DG1 "O5'"  O5*  O 0 1 N N N 3.465  -35.767 12.836 2.828  -3.250 0.132  "O5'"  DG1 26 
DG1 PCC    PCC  P 0 1 N N R 2.771  -35.750 11.662 1.847  -3.733 1.314  PCC    DG1 27 
DG1 OAM    OAM  O 0 1 N N N 1.841  -36.731 11.694 2.456  -3.281 2.735  OAM    DG1 28 
DG1 OAF    OAF  O 0 1 N N N 3.682  -35.794 10.662 1.718  -5.207 1.278  OAF    DG1 29 
DG1 OBI    OBI  O 0 1 N N N 2.059  -34.446 11.705 0.397  -3.062 1.115  OBI    DG1 30 
DG1 PCD    PCD  P 0 1 N N R 2.551  -33.021 12.266 -1.063 -3.351 1.731  PCD    DG1 31 
DG1 OAN    OAN  O 0 1 N N N 3.907  -33.026 12.682 -1.680 -4.673 1.050  OAN    DG1 32 
DG1 OAG    OAG  O 0 1 N N N 2.228  -32.087 11.251 -0.950 -3.555 3.192  OAG    DG1 33 
DG1 OBE    OBE  O 0 1 N N N 1.686  -32.758 13.549 -2.027 -2.095 1.437  OBE    DG1 34 
DG1 CAY    CAY  C 0 1 N N N 0.289  -32.901 13.638 -3.359 -2.001 1.946  CAY    DG1 35 
DG1 CBV    CBV  C 0 1 N N R -0.488 -31.635 13.932 -3.991 -0.688 1.480  CBV    DG1 36 
DG1 OBG    OBG  O 0 1 N N N -0.019 -31.022 15.068 -4.240 -0.727 0.058  OBG    DG1 37 
DG1 CBS    CBS  C 0 1 N N R -0.561 -30.542 12.861 -5.385 -0.505 2.120  CBS    DG1 38 
DG1 OAJ    OAJ  O 0 1 N N N -1.881 -30.078 12.715 -5.305 0.357  3.257  OAJ    DG1 39 
DG1 CBW    CBW  C 0 1 N N R 0.139  -29.421 13.517 -6.228 0.148  1.003  CBW    DG1 40 
DG1 OBH    OBH  O 0 1 N N N -0.334 -28.158 13.048 -6.695 1.435  1.416  OBH    DG1 41 
DG1 PCB    PCB  P 0 1 N N N -0.421 -27.755 11.579 -8.257 1.821  1.483  PCB    DG1 42 
DG1 OAK    OAK  O 0 1 N N N -0.598 -26.310 11.556 -8.983 0.924  2.606  OAK    DG1 43 
DG1 OAL    OAL  O 0 1 N N N -1.633 -28.472 11.090 -8.408 3.379  1.860  OAL    DG1 44 
DG1 OAE    OAE  O 0 1 N N N 0.677  -28.033 10.740 -8.885 1.568  0.167  OAE    DG1 45 
DG1 CBY    CBY  C 0 1 N N R -0.371 -29.701 14.883 -5.244 0.283  -0.180 CBY    DG1 46 
DG1 N9     N9   N 0 1 Y N N -0.135 -28.560 15.677 -5.933 0.029  -1.448 N9     DG1 47 
DG1 C8     C8   C 0 1 Y N N 0.573  -27.538 15.294 -6.038 -1.173 -2.082 C8     DG1 48 
DG1 N7     N7   N 0 1 Y N N 0.552  -26.620 16.216 -6.717 -1.036 -3.184 N7     DG1 49 
DG1 C5     C5   C 0 1 Y N N -0.195 -27.065 17.187 -7.089 0.258  -3.326 C5     DG1 50 
DG1 C4     C4   C 0 1 Y N N -0.641 -28.291 16.834 -6.596 0.956  -2.212 C4     DG1 51 
DG1 N3     N3   N 0 1 Y N N -1.434 -28.959 17.637 -6.834 2.260  -2.109 N3     DG1 52 
DG1 C2     C2   C 0 1 Y N N -1.776 -28.463 18.777 -7.525 2.891  -3.034 C2     DG1 53 
DG1 N1     N1   N 0 1 Y N N -1.375 -27.287 19.145 -8.011 2.277  -4.098 N1     DG1 54 
DG1 C6     C6   C 0 1 Y N N -0.587 -26.559 18.393 -7.817 0.977  -4.291 C6     DG1 55 
DG1 N6     N6   N 0 1 N N N -0.206 -25.389 18.816 -8.332 0.342  -5.407 N6     DG1 56 
DG1 HAT    HAT  H 0 1 N N N 11.907 -36.032 10.506 3.516  4.639  0.873  HAT    DG1 57 
DG1 HAR    HAR  H 0 1 N N N 14.250 -36.641 10.114 3.271  6.208  2.755  HAR    DG1 58 
DG1 HAS    HAS  H 0 1 N N N 13.393 -40.640 10.560 7.153  5.488  4.028  HAS    DG1 59 
DG1 HAU    HAU  H 0 1 N N N 11.028 -40.143 10.932 7.541  3.897  2.190  HAU    DG1 60 
DG1 HBT    HBT  H 0 1 N N N 8.964  -39.663 11.120 7.866  3.121  0.462  HBT    DG1 61 
DG1 HAQ    HAQ  H 0 1 N N N 5.862  -37.036 12.080 7.291  0.799  -2.932 HAQ    DG1 62 
DG1 HAA1   1HAA H 0 0 N N N 5.580  -37.121 10.358 7.702  4.671  -0.782 HAA1   DG1 63 
DG1 HAA2   2HAA H 0 0 N N N 5.663  -37.358 8.601  8.121  5.226  -2.312 HAA2   DG1 64 
DG1 HAO    HAO  H 0 1 N N N 10.061 -39.281 13.342 7.154  1.253  1.956  HAO    DG1 65 
DG1 HAP    HAP  H 0 1 N N N 8.697  -38.165 14.978 6.883  -0.859 0.912  HAP    DG1 66 
DG1 "H1'"  H1*  H 0 1 N N N 6.946  -37.167 15.659 6.043  -1.164 -2.730 "H1'"  DG1 67 
DG1 "H2'"  H2*  H 0 1 N N N 6.186  -35.577 13.119 7.616  -2.427 -0.415 "H2'"  DG1 68 
DG1 "HO2'" HO2* H 0 0 N N N 7.834  -34.627 14.000 8.791  -3.304 -2.301 "HO2'" DG1 69 
DG1 "H3'"  H3*  H 0 1 N N N 4.489  -34.442 14.747 6.436  -4.435 -0.725 "H3'"  DG1 70 
DG1 "HO3'" HO3* H 0 0 N N N 6.546  -35.164 16.237 7.130  -4.645 -3.024 "HO3'" DG1 71 
DG1 "H4'"  H4*  H 0 1 N N N 3.635  -36.620 15.811 4.180  -3.224 -2.126 "H4'"  DG1 72 
DG1 "H5'1" 1H5* H 0 0 N N N 3.454  -37.701 13.327 4.120  -4.831 -0.183 "H5'1" DG1 73 
DG1 "H5'2" 2H5* H 0 0 N N N 2.304  -36.587 14.220 4.740  -3.531 0.862  "H5'2" DG1 74 
DG1 HOAM   HOAM H 0 0 N N N 1.623  -36.990 10.806 2.569  -2.326 2.829  HOAM   DG1 75 
DG1 HOAN   HOAN H 0 0 N N N 4.473  -33.027 11.919 -1.783 -4.610 0.091  HOAN   DG1 76 
DG1 HAY1   1HAY H 0 0 N N N -0.064 -33.286 12.670 -3.949 -2.840 1.577  HAY1   DG1 77 
DG1 HAY2   2HAY H 0 0 N N N 0.108  -33.571 14.492 -3.334 -2.026 3.036  HAY2   DG1 78 
DG1 HBV    HBV  H 0 1 N N N -1.506 -32.043 14.015 -3.345 0.154  1.731  HBV    DG1 79 
DG1 HBS    HBS  H 0 1 N N N -0.174 -30.892 11.893 -5.805 -1.470 2.404  HBS    DG1 80 
DG1 HOAJ   HOAJ H 0 0 N N N -2.277 -29.973 13.572 -4.738 0.023  3.965  HOAJ   DG1 81 
DG1 HBW    HBW  H 0 1 N N N 1.228  -29.360 13.378 -7.068 -0.493 0.733  HBW    DG1 82 
DG1 HOAK   HOAK H 0 0 N N N -0.637 -25.981 12.446 -8.622 1.039  3.496  HOAK   DG1 83 
DG1 HOAL   HOAL H 0 0 N N N -2.226 -28.625 11.816 -9.325 3.682  1.918  HOAL   DG1 84 
DG1 HBY    HBY  H 0 1 N N N -1.426 -29.756 15.190 -4.791 1.275  -0.185 HBY    DG1 85 
DG1 H8     H8   H 0 1 N N N 1.098  -27.463 14.353 -5.620 -2.102 -1.722 H8     DG1 86 
DG1 H2     H2   H 0 1 N N N -2.408 -29.038 19.437 -7.701 3.951  -2.920 H2     DG1 87 
DG1 HN61   1HN6 H 0 0 N N N -0.108 -25.409 19.811 -8.193 -0.610 -5.531 HN61   DG1 88 
DG1 HN62   2HN6 H 0 0 N N N 0.672  -25.154 18.400 -8.833 0.849  -6.065 HN62   DG1 89 
# 
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 
DG1 CAT   CAR    SING Y N 1  
DG1 CAT   CBN    DOUB Y N 2  
DG1 CAT   HAT    SING N N 3  
DG1 CAR   NAZ    DOUB Y N 4  
DG1 CAR   HAR    SING N N 5  
DG1 NAZ   CAS    SING Y N 6  
DG1 CAS   CAU    DOUB Y N 7  
DG1 CAS   HAS    SING N N 8  
DG1 CAU   CBN    SING Y N 9  
DG1 CAU   HAU    SING N N 10 
DG1 CBN   CBK    SING N N 11 
DG1 CBK   OAD    DOUB N N 12 
DG1 CBK   CBT    SING N N 13 
DG1 CBT   CBL    SING N N 14 
DG1 CBT   CAO    SING N N 15 
DG1 CBT   HBT    SING N N 16 
DG1 CBL   CBJ    SING N N 17 
DG1 CBL   CAQ    DOUB N N 18 
DG1 CAQ   NBZ    SING N N 19 
DG1 CAQ   HAQ    SING N N 20 
DG1 CBJ   OAC    DOUB N N 21 
DG1 CBJ   NAA    SING N N 22 
DG1 NAA   HAA1   SING N N 23 
DG1 NAA   HAA2   SING N N 24 
DG1 CAO   CAP    DOUB N N 25 
DG1 CAO   HAO    SING N N 26 
DG1 CAP   NBZ    SING N N 27 
DG1 CAP   HAP    SING N N 28 
DG1 NBZ   "C1'"  SING N N 29 
DG1 "C1'" "C2'"  SING N N 30 
DG1 "C1'" "O4'"  SING N N 31 
DG1 "C1'" "H1'"  SING N N 32 
DG1 "O4'" "C4'"  SING N N 33 
DG1 "C2'" "O2'"  SING N N 34 
DG1 "C2'" "C3'"  SING N N 35 
DG1 "C2'" "H2'"  SING N N 36 
DG1 "O2'" "HO2'" SING N N 37 
DG1 "C3'" "C4'"  SING N N 38 
DG1 "C3'" "O3'"  SING N N 39 
DG1 "C3'" "H3'"  SING N N 40 
DG1 "O3'" "HO3'" SING N N 41 
DG1 "C4'" "C5'"  SING N N 42 
DG1 "C4'" "H4'"  SING N N 43 
DG1 "C5'" "O5'"  SING N N 44 
DG1 "C5'" "H5'1" SING N N 45 
DG1 "C5'" "H5'2" SING N N 46 
DG1 "O5'" PCC    SING N N 47 
DG1 PCC   OAF    DOUB N N 48 
DG1 PCC   OAM    SING N N 49 
DG1 PCC   OBI    SING N N 50 
DG1 OAM   HOAM   SING N N 51 
DG1 OBI   PCD    SING N N 52 
DG1 PCD   OAG    DOUB N N 53 
DG1 PCD   OAN    SING N N 54 
DG1 PCD   OBE    SING N N 55 
DG1 OAN   HOAN   SING N N 56 
DG1 OBE   CAY    SING N N 57 
DG1 CAY   CBV    SING N N 58 
DG1 CAY   HAY1   SING N N 59 
DG1 CAY   HAY2   SING N N 60 
DG1 CBV   CBS    SING N N 61 
DG1 CBV   OBG    SING N N 62 
DG1 CBV   HBV    SING N N 63 
DG1 OBG   CBY    SING N N 64 
DG1 CBS   OAJ    SING N N 65 
DG1 CBS   CBW    SING N N 66 
DG1 CBS   HBS    SING N N 67 
DG1 OAJ   HOAJ   SING N N 68 
DG1 CBW   OBH    SING N N 69 
DG1 CBW   CBY    SING N N 70 
DG1 CBW   HBW    SING N N 71 
DG1 OBH   PCB    SING N N 72 
DG1 PCB   OAE    DOUB N N 73 
DG1 PCB   OAL    SING N N 74 
DG1 PCB   OAK    SING N N 75 
DG1 OAK   HOAK   SING N N 76 
DG1 OAL   HOAL   SING N N 77 
DG1 CBY   N9     SING N N 78 
DG1 CBY   HBY    SING N N 79 
DG1 N9    C8     SING Y N 80 
DG1 N9    C4     SING Y N 81 
DG1 C8    N7     DOUB Y N 82 
DG1 C8    H8     SING N N 83 
DG1 N7    C5     SING Y N 84 
DG1 C5    C4     DOUB Y N 85 
DG1 C5    C6     SING Y N 86 
DG1 C4    N3     SING Y N 87 
DG1 N3    C2     DOUB Y N 88 
DG1 C2    N1     SING Y N 89 
DG1 C2    H2     SING N N 90 
DG1 N1    C6     DOUB Y N 91 
DG1 C6    N6     SING N N 92 
DG1 N6    HN61   SING N N 93 
DG1 N6    HN62   SING N N 94 
# 
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 
DG1 InChI            InChI                1.02b 
;InChI=1/C27H33N8O18P3/c28-23-17-25(32-10-31-23)35(11-33-17)27-22(52-54(41,42)43)20(38)16(51-27)9-49-56(46,47)53-55(44,45)48-8-15-19(37)21(39)26(50-15)34-6-3-13(14(7-34)24(29)40)18(36)12-1-4-30-5-2-12/h1-7,10-11,13,15-16,19-22,26-27,37-39H,8-9H2,(H2,29,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t13-,15+,16+,19+,20+,21+,22+,26+,27+/m0/s1/f/h41-42,44,46H,28-29H2
;
DG1 InChIKey         InChI                1.02b FPZCWRGJBUDVSB-WAAVSCBDDC 
DG1 SMILES_CANONICAL CACTVS               3.341 NC(=O)C1=CN(C=C[C@@H]1C(=O)c2ccncc2)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O[P](O)(O)=O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O 
DG1 SMILES           CACTVS               3.341 NC(=O)C1=CN(C=C[CH]1C(=O)c2ccncc2)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O[P](O)(O)=O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O 
DG1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cnccc1C(=O)[C@H]2C=CN(C=C2C(=O)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)OP(=O)(O)O)O)O)O 
DG1 SMILES           "OpenEye OEToolkits" 1.5.0 c1cnccc1C(=O)C2C=CN(C=C2C(=O)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)OP(=O)(O)O)O)O)O 
# 
_pdbx_chem_comp_identifier.comp_id           DG1 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   1.5.0 
_pdbx_chem_comp_identifier.identifier        
"[(2R,3S,4R,5R)-5-[(4S)-3-aminocarbonyl-4-pyridin-4-ylcarbonyl-4H-pyridin-1-yl]-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate" 
# 
