data_12F
#

_chem_comp.id                                   12F
_chem_comp.name                                 "[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(1R,3R,3aS)-3-[2-(benzyloxy)-3-fluorophenyl]-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C43 H48 F N9 O17 P2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL (2R,3S,4S)-5-[(1R,3R,3AS)-1-HYDROXY-10,11-DIMETHYL-4,6-DIOXO-3-(3-FLUORO-2-BENZYLOXYPHENYL)-2,3,5,6-TETRAHYDRO-1H-BENZO[G] PYRROLO[2,1-E]PTERIDIN-8(4H)-YL]-2,3,4-TRIHYDROXYPENTYL DIHYDROGEN DIPHOSPHATE"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2010-01-06
_chem_comp.pdbx_modified_date                   2021-03-13
_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                       1043.837
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    12F
_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       3ABU
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
12F  C01     C01     C  0  1  Y  N  N  33.733  53.423  42.267  -5.539   4.407  -1.992  C01     12F    1  
12F  O01     O01     O  0  1  N  N  N  33.115  51.716  40.443  -6.715   2.345  -2.328  O01     12F    2  
12F  C02     C02     C  0  1  Y  N  N  32.579  53.588  43.027  -5.306   4.733  -0.669  C02     12F    3  
12F  C03     C03     C  0  1  Y  N  N  32.681  54.012  44.347  -5.394   6.049  -0.255  C03     12F    4  
12F  C04     C04     C  0  1  Y  N  N  33.927  54.270  44.911  -5.715   7.039  -1.164  C04     12F    5  
12F  C05     C05     C  0  1  Y  N  N  35.077  54.104  44.149  -5.948   6.714  -2.487  C05     12F    6  
12F  C06     C06     C  0  1  Y  N  N  34.978  53.684  42.826  -5.861   5.398  -2.901  C06     12F    7  
12F  C07     C07     C  0  1  N  N  N  33.652  52.909  40.827  -5.437   2.974  -2.444  C07     12F    8  
12F  "C1'"   "C1'"   C  0  1  N  N  R  21.461  38.150  31.908   9.652   1.168  -1.106  "C1'"   12F    9  
12F  "C2'"   "C2'"   C  0  1  N  N  R  21.483  39.668  32.078  10.689   0.334  -1.900  "C2'"   12F   10  
12F  "O2'"   "O2'"   O  0  1  N  N  N  20.740  40.274  31.017  11.575   1.184  -2.631  "O2'"   12F   11  
12F  "C3'"   "C3'"   C  0  1  N  N  S  22.981  39.906  31.882   9.786  -0.479  -2.859  "C3'"   12F   12  
12F  "O3'"   "O3'"   O  0  1  N  N  N  23.290  39.993  30.488   9.729   0.147  -4.142  "O3'"   12F   13  
12F  "C4'"   "C4'"   C  0  1  N  N  R  23.605  38.642  32.484   8.401  -0.454  -2.185  "C4'"   12F   14  
12F  "O4'"   "O4'"   O  0  1  N  N  N  22.516  37.755  32.796   8.541   0.260  -0.945  "O4'"   12F   15  
12F  "C5'"   "C5'"   C  0  1  N  N  N  24.359  38.964  33.775   7.931  -1.884  -1.911  "C5'"   12F   16  
12F  "O5'"   "O5'"   O  0  1  N  N  N  25.472  39.825  33.526   6.599  -1.857  -1.393  "O5'"   12F   17  
12F  CAL     CAL     C  0  1  Y  N  N  30.912  49.423  42.226  -6.718  -1.289  -2.136  CAL     12F   18  
12F  CAM     CAM     C  0  1  Y  N  N  31.332  50.402  41.330  -6.633   0.037  -1.756  CAM     12F   19  
12F  CAN     CAN     C  0  1  Y  N  N  31.777  48.885  43.173  -6.964  -1.617  -3.456  CAN     12F   20  
12F  CAO     CAO     C  0  1  Y  N  N  32.650  50.857  41.391  -6.797   1.040  -2.700  CAO     12F   21  
12F  CAP     CAP     C  0  1  Y  N  N  33.090  49.334  43.227  -7.128  -0.621  -4.400  CAP     12F   22  
12F  CAQ     CAQ     C  0  1  Y  N  N  33.519  50.314  42.338  -7.044   0.708  -4.026  CAQ     12F   23  
12F  CAR     CAR     C  0  1  Y  N  N  19.602  36.487  31.835  10.979   2.652   0.458  CAR     12F   24  
12F  CAS     CAS     C  0  1  Y  N  N  19.188  34.451  30.400  12.216   4.581   0.282  CAS     12F   25  
12F  CAT     CAT     C  0  1  Y  N  N  17.635  35.166  32.263  12.049   3.636   2.382  CAT     12F   26  
12F  CAU     CAU     C  0  1  Y  N  N  18.429  36.272  32.547  11.251   2.616   1.836  CAU     12F   27  
12F  CAV     CAV     C  0  1  Y  N  N  19.389  38.034  33.323  10.007   0.899   1.378  CAV     12F   28  
12F  CAW     CAW     C  0  1  N  N  N  28.746  42.307  36.843   0.719  -3.314   1.170  CAW     12F   29  
12F  CAX     CAX     C  0  1  N  N  R  29.305  43.698  36.534  -0.461  -2.387   0.875  CAX     12F   30  
12F  CAY     CAY     C  0  1  N  N  S  29.004  44.616  37.721  -1.686  -2.853   1.665  CAY     12F   31  
12F  CAZ     CAZ     C  0  1  N  N  S  29.356  46.089  37.495  -2.874  -1.943   1.348  CAZ     12F   32  
12F  CBA     CBA     C  0  1  N  N  N  28.876  46.857  38.728  -4.081  -2.370   2.186  CBA     12F   33  
12F  CBB     CBB     C  0  1  N  N  N  30.308  48.898  38.838  -6.143  -1.693   1.038  CBB     12F   34  
12F  CBC     CBC     C  0  1  N  N  N  32.689  48.638  38.359  -7.275  -3.268  -0.229  CBC     12F   35  
12F  CBD     CBD     C  0  1  N  N  N  31.745  50.879  38.226  -8.279  -1.159  -0.084  CBD     12F   36  
12F  CBE     CBE     C  0  1  N  N  S  30.426  50.423  38.855  -7.077  -0.600   0.626  CBE     12F   37  
12F  CBF     CBF     C  0  1  Y  N  N  27.968  49.152  38.325  -5.281  -0.245   2.701  CBF     12F   38  
12F  CBG     CBG     C  0  1  Y  N  N  28.117  50.532  38.264  -6.411   0.559   2.598  CBG     12F   39  
12F  CBH     CBH     C  0  1  Y  N  N  26.719  48.579  38.099  -4.235   0.126   3.533  CBH     12F   40  
12F  CBI     CBI     C  0  1  Y  N  N  26.989  51.312  38.030  -6.477   1.741   3.330  CBI     12F   41  
12F  CBJ     CBJ     C  0  1  Y  N  N  25.735  50.748  37.821  -5.431   2.106   4.154  CBJ     12F   42  
12F  CBK     CBK     C  0  1  N  N  N  24.530  51.671  37.622  -5.510   3.387   4.944  CBK     12F   43  
12F  CBL     CBL     C  0  1  N  N  R  30.292  50.885  40.311  -6.365   0.393  -0.316  CBL     12F   44  
12F  CBM     CBM     C  0  1  N  N  N  30.209  52.395  40.110  -6.987   1.765   0.024  CBM     12F   45  
12F  CBN     CBN     C  0  1  N  N  R  29.145  52.392  39.010  -8.004   1.472   1.150  CBN     12F   46  
12F  CBO     CBO     C  0  1  N  N  N  24.398  48.745  37.511  -3.175   1.704   5.161  CBO     12F   47  
12F  CBP     CBP     C  0  1  Y  N  N  25.603  49.363  37.832  -4.311   1.301   4.257  CBP     12F   48  
12F  FBR     FBR     F  0  1  N  N  N  34.823  50.654  42.365  -7.204   1.682  -4.948  FBR     12F   49  
12F  NBS     NBS     N  0  1  Y  N  N  20.168  37.578  32.343  10.193   1.558   0.199  NBS     12F   50  
12F  NBT     NBT     N  0  1  Y  N  N  19.993  35.626  30.803  11.477   3.644  -0.273  NBT     12F   51  
12F  NBU     NBU     N  0  1  Y  N  N  17.983  34.274  31.241  12.499   4.589   1.572  NBU     12F   52  
12F  NBV     NBV     N  0  1  N  N  N  16.539  34.953  32.986  12.350   3.653   3.732  NBV     12F   53  
12F  NBW     NBW     N  0  1  Y  N  N  18.328  37.240  33.453  10.628   1.522   2.337  NBW     12F   54  
12F  NBX     NBX     N  0  1  N  N  N  29.046  48.327  38.670  -5.186  -1.433   1.963  NBX     12F   55  
12F  NBY     NBY     N  0  1  N  N  N  31.437  48.091  38.662  -6.261  -2.908   0.566  NBY     12F   56  
12F  NBZ     NBZ     N  0  1  N  N  N  32.840  50.011  38.135  -8.300  -2.440  -0.490  NBZ     12F   57  
12F  NCA     NCA     N  0  1  N  N  N  29.302  51.145  38.237  -7.498   0.217   1.781  NCA     12F   58  
12F  OCF     OCF     O  0  1  N  N  N  26.692  42.012  33.904   5.519  -4.071  -2.311  OCF     12F   59  
12F  OCG     OCG     O  0  1  N  N  N  24.440  41.567  35.005   6.579  -3.976  -0.022  OCG     12F   60  
12F  OCH     OCH     O  0  1  N  N  N  26.477  40.373  35.772   4.378  -2.777  -0.327  OCH     12F   61  
12F  OCI     OCI     O  0  1  N  N  N  28.400  39.347  36.985   3.194  -4.947   0.181  OCI     12F   62  
12F  OCJ     OCJ     O  0  1  N  N  N  28.354  39.344  34.446   3.846  -3.500   2.144  OCJ     12F   63  
12F  OCK     OCK     O  0  1  N  N  N  28.775  41.465  35.690   1.892  -2.812   0.525  OCK     12F   64  
12F  OCL     OCL     O  0  1  N  N  N  28.697  44.201  35.340  -0.756  -2.420  -0.523  OCL     12F   65  
12F  OCM     OCM     O  0  1  N  N  N  29.703  44.141  38.874  -1.401  -2.794   3.064  OCM     12F   66  
12F  OCN     OCN     O  0  1  N  N  N  28.688  46.588  36.333  -3.197  -2.048  -0.041  OCN     12F   67  
12F  OCO     OCO     O  0  1  N  N  N  33.666  47.897  38.281  -7.268  -4.377  -0.730  OCO     12F   68  
12F  OCP     OCP     O  0  1  N  N  N  31.911  52.067  37.957  -9.238  -0.447  -0.292  OCP     12F   69  
12F  OCQ     OCQ     O  0  1  N  N  N  29.358  53.503  38.135  -9.309   1.268   0.605  OCQ     12F   70  
12F  PCR     PCR     P  0  1  N  N  N  25.741  41.060  34.520   5.786  -3.188  -0.992  PCR     12F   71  
12F  PCS     PCS     P  0  1  N  N  N  28.048  40.029  35.722   3.325  -3.540   0.621  PCS     12F   72  
12F  H02     H02     H  0  1  N  N  N  31.610  53.388  42.594  -5.055   3.959   0.042  H02     12F   73  
12F  H03     H03     H  0  1  N  N  N  31.787  54.142  44.939  -5.212   6.303   0.779  H03     12F   74  
12F  H04     H04     H  0  1  N  N  N  34.000  54.598  45.937  -5.785   8.067  -0.840  H04     12F   75  
12F  H05     H05     H  0  1  N  N  N  36.046  54.301  44.583  -6.200   7.488  -3.197  H05     12F   76  
12F  H06     H06     H  0  1  N  N  N  35.871  53.561  42.232  -6.043   5.143  -3.934  H06     12F   77  
12F  H07     H07     H  0  1  N  N  N  33.050  53.664  40.299  -5.110   2.943  -3.484  H07     12F   78  
12F  H07A    H07A    H  0  0  N  N  N  34.699  52.859  40.494  -4.714   2.447  -1.821  H07A    12F   79  
12F  "H1'"   "H1'"   H  0  1  N  N  N  21.587  37.813  30.868   9.350   2.047  -1.675  "H1'"   12F   80  
12F  "H2'"   "H2'"   H  0  1  N  N  N  21.059  40.063  33.013  11.247  -0.327  -1.236  "H2'"   12F   81  
12F  "HO2'"  "HO2'"  H  0  0  N  N  N  20.752  41.218  31.120  12.243   0.709  -3.144  "HO2'"  12F   82  
12F  "H3'"   "H3'"   H  0  1  N  N  N  23.342  40.838  32.342  10.151  -1.502  -2.950  "H3'"   12F   83  
12F  "HO3'"  "HO3'"  H  0  0  N  N  N  24.222  40.141  30.378  10.585   0.212  -4.587  "HO3'"  12F   84  
12F  "H4'"   "H4'"   H  0  1  N  N  N  24.318  38.197  31.774   7.685   0.057  -2.828  "H4'"   12F   85  
12F  "H5'"   "H5'"   H  0  1  N  N  N  23.672  39.464  34.473   7.948  -2.457  -2.838  "H5'"   12F   86  
12F  "H5'A"  "H5'A"  H  0  0  N  N  N  24.727  38.026  34.215   8.594  -2.352  -1.183  "H5'A"  12F   87  
12F  HAL     HAL     H  0  1  N  N  N  29.891  49.073  42.185  -6.586  -2.070  -1.401  HAL     12F   88  
12F  HAN     HAN     H  0  1  N  N  N  31.431  48.126  43.859  -7.029  -2.655  -3.750  HAN     12F   89  
12F  HAP     HAP     H  0  1  N  N  N  33.774  48.924  43.955  -7.320  -0.880  -5.431  HAP     12F   90  
12F  HAS     HAS     H  0  1  N  N  N  19.451  33.796  29.583  12.606   5.372  -0.340  HAS     12F   91  
12F  HAV     HAV     H  0  1  N  N  N  19.587  38.912  33.920   9.429  -0.005   1.498  HAV     12F   92  
12F  HAW     HAW     H  0  1  N  N  N  29.356  41.847  37.634   0.887  -3.357   2.246  HAW     12F   93  
12F  HAWA    HAWA    H  0  0  N  N  N  27.704  42.410  37.181   0.498  -4.314   0.796  HAWA    12F   94  
12F  HAX     HAX     H  0  1  N  N  N  30.393  43.651  36.376  -0.206  -1.368   1.168  HAX     12F   95  
12F  HAY     HAY     H  0  1  N  N  N  27.913  44.580  37.860  -1.929  -3.878   1.387  HAY     12F   96  
12F  HAZ     HAZ     H  0  1  N  N  N  30.439  46.208  37.344  -2.615  -0.911   1.583  HAZ     12F   97  
12F  HBA     HBA     H  0  1  N  N  N  27.802  46.653  38.848  -4.391  -3.373   1.893  HBA     12F   98  
12F  HBAA    HBAA    H  0  0  N  N  N  29.452  46.491  39.591  -3.810  -2.367   3.241  HBAA    12F   99  
12F  HBH     HBH     H  0  1  N  N  N  26.616  47.504  38.132  -3.360  -0.502   3.615  HBH     12F  100  
12F  HBI     HBI     H  0  1  N  N  N  27.090  52.387  38.010  -7.348   2.374   3.253  HBI     12F  101  
12F  HBK     HBK     H  0  1  N  N  N  24.402  51.882  36.550  -5.965   3.188   5.914  HBK     12F  102  
12F  HBKA    HBKA    H  0  0  N  N  N  23.625  51.180  38.009  -4.506   3.787   5.089  HBKA    12F  103  
12F  HBKB    HBKB    H  0  0  N  N  N  24.697  52.614  38.164  -6.115   4.113   4.400  HBKB    12F  104  
12F  HBL     HBL     H  0  1  N  N  N  29.428  50.431  40.818  -5.293   0.401  -0.121  HBL     12F  105  
12F  HBM     HBM     H  0  1  N  N  N  29.908  52.945  41.014  -6.219   2.453   0.377  HBM     12F  106  
12F  HBMA    HBMA    H  0  0  N  N  N  31.161  52.853  39.803  -7.495   2.178  -0.847  HBMA    12F  107  
12F  HBO     HBO     H  0  1  N  N  N  23.811  48.587  38.428  -2.462   2.309   4.601  HBO     12F  108  
12F  HBOA    HBOA    H  0  0  N  N  N  23.831  49.385  36.818  -3.564   2.283   5.999  HBOA    12F  109  
12F  HBOB    HBOB    H  0  0  N  N  N  24.600  47.775  37.033  -2.676   0.810   5.538  HBOB    12F  110  
12F  HNBV    HNBV    H  0  0  N  N  N  16.087  34.120  32.669  12.009   2.956   4.314  HNBV    12F  111  
12F  HNBA    HNBA    H  0  0  N  N  N  16.790  34.850  33.949  12.902   4.363   4.097  HNBA    12F  112  
12F  HNBZ    HNBZ    H  0  0  N  N  N  33.742  50.377  37.907  -9.068  -2.773  -0.980  HNBZ    12F  113  
12F  HOCL    HOCL    H  0  0  N  N  N  29.043  45.064  35.147  -0.992  -3.297  -0.854  HOCL    12F  114  
12F  HOCM    HOCM    H  0  0  N  N  N  29.518  44.709  39.613  -1.176  -1.909   3.382  HOCM    12F  115  
12F  HOCN    HOCN    H  0  0  N  N  N  28.915  47.502  36.205  -3.510  -2.924  -0.306  HOCN    12F  116  
12F  HOCF    HOCF    H  0  0  N  N  N  26.313  42.883  33.902   5.004  -3.617  -2.992  HOCF    12F  117  
12F  HOCJ    HOCJ    H  0  0  N  N  N  28.761  38.505  34.626   3.955  -2.607   2.499  HOCJ    12F  118  
12F  HOCQ    HOCQ    H  0  0  N  N  N  30.232  53.453  37.766  -9.662   2.033   0.132  HOCQ    12F  119  
12F  HCBN    HCBN    H  0  0  N  N  N  28.140  52.462  39.451  -8.016   2.286   1.875  HCBN    12F  120  
#   #
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
12F  C01    C02     DOUB  Y  N    1  
12F  C01    C06     SING  Y  N    2  
12F  C01    C07     SING  N  N    3  
12F  O01    C07     SING  N  N    4  
12F  O01    CAO     SING  N  N    5  
12F  C02    C03     SING  Y  N    6  
12F  C03    C04     DOUB  Y  N    7  
12F  C04    C05     SING  Y  N    8  
12F  C05    C06     DOUB  Y  N    9  
12F  "C1'"  "C2'"   SING  N  N   10  
12F  "C1'"  "O4'"   SING  N  N   11  
12F  "C1'"  NBS     SING  N  N   12  
12F  "C2'"  "O2'"   SING  N  N   13  
12F  "C2'"  "C3'"   SING  N  N   14  
12F  "C3'"  "O3'"   SING  N  N   15  
12F  "C3'"  "C4'"   SING  N  N   16  
12F  "C4'"  "O4'"   SING  N  N   17  
12F  "C4'"  "C5'"   SING  N  N   18  
12F  "C5'"  "O5'"   SING  N  N   19  
12F  "O5'"  PCR     SING  N  N   20  
12F  CAL    CAM     DOUB  Y  N   21  
12F  CAL    CAN     SING  Y  N   22  
12F  CAM    CAO     SING  Y  N   23  
12F  CAM    CBL     SING  N  N   24  
12F  CAN    CAP     DOUB  Y  N   25  
12F  CAO    CAQ     DOUB  Y  N   26  
12F  CAP    CAQ     SING  Y  N   27  
12F  CAQ    FBR     SING  N  N   28  
12F  CAR    CAU     DOUB  Y  N   29  
12F  CAR    NBS     SING  Y  N   30  
12F  CAR    NBT     SING  Y  N   31  
12F  CAS    NBT     DOUB  Y  N   32  
12F  CAS    NBU     SING  Y  N   33  
12F  CAT    CAU     SING  Y  N   34  
12F  CAT    NBU     DOUB  Y  N   35  
12F  CAT    NBV     SING  N  N   36  
12F  CAU    NBW     SING  Y  N   37  
12F  CAV    NBS     SING  Y  N   38  
12F  CAV    NBW     DOUB  Y  N   39  
12F  CAW    CAX     SING  N  N   40  
12F  CAW    OCK     SING  N  N   41  
12F  CAX    CAY     SING  N  N   42  
12F  CAX    OCL     SING  N  N   43  
12F  CAY    CAZ     SING  N  N   44  
12F  CAY    OCM     SING  N  N   45  
12F  CAZ    CBA     SING  N  N   46  
12F  CAZ    OCN     SING  N  N   47  
12F  CBA    NBX     SING  N  N   48  
12F  CBB    CBE     SING  N  N   49  
12F  CBB    NBX     SING  N  N   50  
12F  CBB    NBY     DOUB  N  N   51  
12F  CBC    NBY     SING  N  N   52  
12F  CBC    NBZ     SING  N  N   53  
12F  CBC    OCO     DOUB  N  N   54  
12F  CBD    CBE     SING  N  N   55  
12F  CBD    NBZ     SING  N  N   56  
12F  CBD    OCP     DOUB  N  N   57  
12F  CBE    CBL     SING  N  N   58  
12F  CBE    NCA     SING  N  N   59  
12F  CBF    CBG     DOUB  Y  N   60  
12F  CBF    CBH     SING  Y  N   61  
12F  CBF    NBX     SING  N  N   62  
12F  CBG    CBI     SING  Y  N   63  
12F  CBG    NCA     SING  N  N   64  
12F  CBH    CBP     DOUB  Y  N   65  
12F  CBI    CBJ     DOUB  Y  N   66  
12F  CBJ    CBK     SING  N  N   67  
12F  CBJ    CBP     SING  Y  N   68  
12F  CBL    CBM     SING  N  N   69  
12F  CBM    CBN     SING  N  N   70  
12F  CBN    NCA     SING  N  N   71  
12F  CBN    OCQ     SING  N  N   72  
12F  CBO    CBP     SING  N  N   73  
12F  OCF    PCR     SING  N  N   74  
12F  OCG    PCR     DOUB  N  N   75  
12F  OCH    PCR     SING  N  N   76  
12F  OCH    PCS     SING  N  N   77  
12F  OCI    PCS     DOUB  N  N   78  
12F  OCJ    PCS     SING  N  N   79  
12F  OCK    PCS     SING  N  N   80  
12F  C02    H02     SING  N  N   81  
12F  C03    H03     SING  N  N   82  
12F  C04    H04     SING  N  N   83  
12F  C05    H05     SING  N  N   84  
12F  C06    H06     SING  N  N   85  
12F  C07    H07     SING  N  N   86  
12F  C07    H07A    SING  N  N   87  
12F  "C1'"  "H1'"   SING  N  N   88  
12F  "C2'"  "H2'"   SING  N  N   89  
12F  "O2'"  "HO2'"  SING  N  N   90  
12F  "C3'"  "H3'"   SING  N  N   91  
12F  "O3'"  "HO3'"  SING  N  N   92  
12F  "C4'"  "H4'"   SING  N  N   93  
12F  "C5'"  "H5'"   SING  N  N   94  
12F  "C5'"  "H5'A"  SING  N  N   95  
12F  CAL    HAL     SING  N  N   96  
12F  CAN    HAN     SING  N  N   97  
12F  CAP    HAP     SING  N  N   98  
12F  CAS    HAS     SING  N  N   99  
12F  CAV    HAV     SING  N  N  100  
12F  CAW    HAW     SING  N  N  101  
12F  CAW    HAWA    SING  N  N  102  
12F  CAX    HAX     SING  N  N  103  
12F  CAY    HAY     SING  N  N  104  
12F  CAZ    HAZ     SING  N  N  105  
12F  CBA    HBA     SING  N  N  106  
12F  CBA    HBAA    SING  N  N  107  
12F  CBH    HBH     SING  N  N  108  
12F  CBI    HBI     SING  N  N  109  
12F  CBK    HBK     SING  N  N  110  
12F  CBK    HBKA    SING  N  N  111  
12F  CBK    HBKB    SING  N  N  112  
12F  CBL    HBL     SING  N  N  113  
12F  CBM    HBM     SING  N  N  114  
12F  CBM    HBMA    SING  N  N  115  
12F  CBO    HBO     SING  N  N  116  
12F  CBO    HBOA    SING  N  N  117  
12F  CBO    HBOB    SING  N  N  118  
12F  NBV    HNBV    SING  N  N  119  
12F  NBV    HNBA    SING  N  N  120  
12F  NBZ    HNBZ    SING  N  N  121  
12F  OCL    HOCL    SING  N  N  122  
12F  OCM    HOCM    SING  N  N  123  
12F  OCN    HOCN    SING  N  N  124  
12F  OCF    HOCF    SING  N  N  125  
12F  OCJ    HOCJ    SING  N  N  126  
12F  OCQ    HOCQ    SING  N  N  127  
12F  CBN    HCBN    SING  N  N  128  
#   #
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
12F  SMILES_CANONICAL  CACTVS                3.352  "Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)[C@]67[C@H](C[C@@H](O)N7c2cc1C)c8cccc(F)c8OCc9ccccc9"  
12F  SMILES            CACTVS                3.352  "Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)[C]67[CH](C[CH](O)N7c2cc1C)c8cccc(F)c8OCc9ccccc9"  
12F  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  "Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)[C@@]34[N@@]2[C@@H](C[C@@H]4c5cccc(c5OCc6ccccc6)F)O)C[C@@H]([C@@H]([C@@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]7[C@H]([C@H]([C@@H](O7)n8cnc9c8ncnc9N)O)O)O)O)O"  
12F  SMILES            "OpenEye OEToolkits"  1.7.0  "Cc1cc2c(cc1C)N3C(CC(C34C(=O)NC(=O)N=C4N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6ncnc7N)O)O)O)O)O)c8cccc(c8OCc9ccccc9)F)O"  
12F  InChI             InChI                 1.03   "InChI=1S/C43H48FN9O17P2/c1-20-11-26-27(12-21(20)2)53-31(56)13-24(23-9-6-10-25(44)36(23)66-15-22-7-4-3-5-8-22)43(53)40(49-42(61)50-41(43)60)51(26)14-28(54)33(57)29(55)16-67-71(62,63)70-72(64,65)68-17-30-34(58)35(59)39(69-30)52-19-48-32-37(45)46-18-47-38(32)52/h3-12,18-19,24,28-31,33-35,39,54-59H,13-17H2,1-2H3,(H,62,63)(H,64,65)(H2,45,46,47)(H,50,60,61)/t24-,28+,29-,30-,31-,33+,34-,35-,39-,43+/m1/s1"  
12F  InChIKey          InChI                 1.03   MHNGLOZRWDKFEV-BJXRDEIQSA-N  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
12F  "Create component"      2010-01-06  PDBJ  
12F  "Modify aromatic_flag"  2011-06-04  RCSB  
12F  "Modify descriptor"     2011-06-04  RCSB  
12F  "Modify synonyms"       2021-03-13  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     12F
_pdbx_chem_comp_synonyms.name        "[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL (2R,3S,4S)-5-[(1R,3R,3AS)-1-HYDROXY-10,11-DIMETHYL-4,6-DIOXO-3-(3-FLUORO-2-BENZYLOXYPHENYL)-2,3,5,6-TETRAHYDRO-1H-BENZO[G] PYRROLO[2,1-E]PTERIDIN-8(4H)-YL]-2,3,4-TRIHYDROXYPENTYL DIHYDROGEN DIPHOSPHATE"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
##
