data_UJG
#

_chem_comp.id                                   UJG
_chem_comp.name                                 "[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-{7,8-dimethyl-2,4-dioxo-5-[(2R)-tetrahydrothiophen-2-yl]-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl}-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C31 H41 N9 O15 P2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-05-18
_chem_comp.pdbx_modified_date                   2021-09-24
_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                       873.721
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UJG
_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       6X0G
_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
UJG  PA     P1   P  0  1  N  N  N  -38.323  43.470  82.486    4.618   3.212  -0.039  PA     UJG   1  
UJG  O1A    O1   O  0  1  N  N  N  -39.251  42.275  82.874    5.284   3.590  -1.305  O1A    UJG   2  
UJG  O2A    O2   O  0  1  N  N  N  -36.910  43.207  82.309    4.423   4.522   0.876  O2A    UJG   3  
UJG  O5B    O3   O  0  1  N  N  N  -38.200  44.535  83.525    5.525   2.139   0.746  O5B    UJG   4  
UJG  C5B    C1   C  0  1  N  N  N  -37.283  45.616  83.522    6.894   2.375   1.083  C5B    UJG   5  
UJG  C4B    C2   C  0  1  N  N  R  -37.754  46.623  84.574    7.455   1.158   1.821  C4B    UJG   6  
UJG  O4B    O4   O  0  1  N  N  N  -37.760  46.134  85.901    7.507   0.029   0.933  O4B    UJG   7  
UJG  C3B    C3   C  0  1  N  N  S  -36.958  47.891  84.662    8.897   1.444   2.283  C3B    UJG   8  
UJG  O3B    O5   O  0  1  N  N  N  -37.204  48.748  83.632    8.995   1.350   3.705  O3B    UJG   9  
UJG  C2B    C4   C  0  1  N  N  R  -37.407  48.443  85.949    9.739   0.335   1.607  C2B    UJG  10  
UJG  O2B    O6   O  0  1  N  N  N  -38.611  49.118  85.821   10.731  -0.170   2.504  O2B    UJG  11  
UJG  C1B    C5   C  0  1  N  N  R  -37.590  47.220  86.771    8.669  -0.744   1.301  C1B    UJG  12  
UJG  N9A    N1   N  0  1  Y  N  N  -36.468  46.997  87.667    9.097  -1.595   0.188  N9A    UJG  13  
UJG  C8A    C6   C  0  1  Y  N  N  -35.144  46.733  87.360    8.839  -1.384  -1.134  C8A    UJG  14  
UJG  N7A    N2   N  0  1  Y  N  N  -34.446  46.590  88.499    9.369  -2.335  -1.847  N7A    UJG  15  
UJG  C5A    C7   C  0  1  Y  N  N  -35.291  46.761  89.584   10.000  -3.213  -1.031  C5A    UJG  16  
UJG  C6A    C8   C  0  1  Y  N  N  -35.117  46.718  90.954   10.727  -4.398  -1.230  C6A    UJG  17  
UJG  N6A    N3   N  0  1  N  N  N  -33.814  46.441  91.505   10.924  -4.904  -2.503  N6A    UJG  18  
UJG  N1A    N4   N  0  1  Y  N  N  -36.167  46.934  91.766   11.222  -5.023  -0.166  N1A    UJG  19  
UJG  C2A    C9   C  0  1  Y  N  N  -37.407  47.186  91.277   11.040  -4.548   1.052  C2A    UJG  20  
UJG  N3A    N5   N  0  1  Y  N  N  -37.621  47.230  89.925   10.365  -3.441   1.286  N3A    UJG  21  
UJG  C4A    C10  C  0  1  Y  N  N  -36.597  47.020  89.073    9.838  -2.746   0.284  C4A    UJG  22  
UJG  N1     N6   N  0  1  N  N  N  -41.173  53.753  81.243   -7.406   2.462  -0.114  N1     UJG  23  
UJG  C2     C11  C  0  1  N  N  N  -41.589  54.911  81.977   -8.235   3.100   0.733  C2     UJG  24  
UJG  O2     O7   O  0  1  N  N  N  -41.111  55.118  83.228   -8.274   4.315   0.728  O2     UJG  25  
UJG  N3     N7   N  0  1  N  N  N  -42.491  55.831  81.420   -9.020   2.417   1.586  N3     UJG  26  
UJG  C4     C12  C  0  1  N  N  N  -43.001  55.618  80.135   -8.996   1.069   1.611  C4     UJG  27  
UJG  O4     O8   O  0  1  N  N  N  -43.876  56.544  79.623   -9.710   0.454   2.386  O4     UJG  28  
UJG  C4X    C13  C  0  1  N  N  N  -42.574  54.411  79.343   -8.142   0.380   0.737  C4X    UJG  29  
UJG  N5     N8   N  0  1  N  N  N  -43.080  54.152  78.002   -8.096  -1.037   0.739  N5     UJG  30  
UJG  C5X    C14  C  0  1  Y  N  N  -42.928  52.790  77.481   -7.456  -1.691  -0.325  C5X    UJG  31  
UJG  C6     C15  C  0  1  Y  N  N  -43.734  52.364  76.303   -7.615  -3.051  -0.520  C6     UJG  32  
UJG  C7     C16  C  0  1  Y  N  N  -43.596  51.053  75.787   -6.973  -3.674  -1.577  C7     UJG  33  
UJG  C7M    C17  C  0  1  N  N  N  -44.422  50.642  74.592   -7.145  -5.156  -1.792  C7M    UJG  34  
UJG  C8     C18  C  0  1  Y  N  N  -42.689  50.128  76.392   -6.177  -2.942  -2.436  C8     UJG  35  
UJG  C8M    C19  C  0  1  N  N  N  -42.545  48.729  75.844   -5.483  -3.628  -3.584  C8M    UJG  36  
UJG  C9     C20  C  0  1  Y  N  N  -41.917  50.526  77.519   -6.015  -1.579  -2.247  C9     UJG  37  
UJG  C9A    C21  C  0  1  Y  N  N  -42.064  51.909  78.058   -6.653  -0.950  -1.194  C9A    UJG  38  
UJG  N10    N9   N  0  1  N  N  N  -41.295  52.323  79.220   -6.500   0.431  -0.986  N10    UJG  39  
UJG  C10    C22  C  0  1  N  N  N  -41.687  53.523  79.907   -7.348   1.088  -0.122  C10    UJG  40  
UJG  "C1'"  C23  C  0  1  N  N  N  -40.173  51.521  79.740   -5.444   1.168  -1.684  "C1'"  UJG  41  
UJG  "C2'"  C24  C  0  1  N  N  S  -40.675  50.500  80.740   -4.135   1.047  -0.902  "C2'"  UJG  42  
UJG  "O2'"  O9   O  0  1  N  N  N  -41.127  51.148  81.873   -4.309   1.598   0.405  "O2'"  UJG  43  
UJG  "C3'"  C25  C  0  1  N  N  S  -39.585  49.503  81.139   -3.030   1.811  -1.635  "C3'"  UJG  44  
UJG  "O3'"  O10  O  0  1  N  N  N  -38.470  50.184  81.589   -2.857   1.260  -2.942  "O3'"  UJG  45  
UJG  "C4'"  C26  C  0  1  N  N  R  -39.109  48.557  80.044   -1.721   1.691  -0.852  "C4'"  UJG  46  
UJG  "O4'"  O11  O  0  1  N  N  N  -40.083  48.328  79.066   -1.895   2.241   0.455  "O4'"  UJG  47  
UJG  "C5'"  C27  C  0  1  N  N  N  -38.608  47.252  80.646   -0.617   2.455  -1.585  "C5'"  UJG  48  
UJG  "O5'"  O12  O  0  1  N  N  N  -39.659  46.439  81.100    0.630   2.246  -0.918  "O5'"  UJG  49  
UJG  P      P2   P  0  1  N  N  N  -39.792  44.957  80.494    2.012   2.903  -1.418  P      UJG  50  
UJG  O1P    O13  O  0  1  N  N  N  -39.950  44.847  78.928    1.852   4.371  -1.521  O1P    UJG  51  
UJG  O2P    O14  O  0  1  N  N  N  -40.982  44.433  81.392    2.401   2.303  -2.860  O2P    UJG  52  
UJG  O3P    O15  O  0  1  N  N  N  -38.487  44.241  81.208    3.180   2.564  -0.362  O3P    UJG  53  
UJG  C01    C28  C  0  1  N  N  N  -40.952  57.036  77.498  -10.228  -3.844   1.967  C01    UJG  54  
UJG  C02    C29  C  0  1  N  N  N  -42.163  56.217  77.056  -10.023  -2.458   1.368  C02    UJG  55  
UJG  C03    C30  C  0  1  N  N  R  -41.787  54.752  76.894   -8.705  -1.803   1.829  C03    UJG  56  
UJG  C05    C31  C  0  1  N  N  N  -39.893  56.113  78.038   -9.069  -4.267   2.893  C05    UJG  57  
UJG  S04    S1   S  0  1  N  N  N  -39.982  54.655  77.006   -7.666  -3.257   2.265  S04    UJG  58  
UJG  H1     H1   H  0  1  N  N  N  -36.737  42.286  82.464    3.991   4.349   1.724  H1     UJG  59  
UJG  H2     H2   H  0  1  N  N  N  -36.275  45.254  83.774    7.468   2.544   0.172  H2     UJG  60  
UJG  H3     H3   H  0  1  N  N  N  -37.265  46.090  82.530    6.964   3.253   1.724  H3     UJG  61  
UJG  H4     H4   H  0  1  N  N  N  -38.783  46.904  84.306    6.827   0.925   2.681  H4     UJG  62  
UJG  H5     H5   H  0  1  N  N  N  -35.888  47.641  84.723    9.218   2.429   1.944  H5     UJG  63  
UJG  H6     H6   H  0  1  N  N  N  -36.676  49.531  83.738    9.881   1.521   4.051  H6     UJG  64  
UJG  H7     H7   H  0  1  N  N  N  -36.626  49.082  86.386   10.198   0.700   0.688  H7     UJG  65  
UJG  H8     H8   H  0  1  N  N  N  -38.873  49.462  86.667   11.371   0.493   2.795  H8     UJG  66  
UJG  H9     H9   H  0  1  N  N  N  -38.500  47.347  87.375    8.465  -1.345   2.188  H9     UJG  67  
UJG  H10    H10  H  0  1  N  N  N  -34.737  46.654  86.363    8.276  -0.552  -1.530  H10    UJG  68  
UJG  H11    H11  H  0  1  N  N  N  -33.866  46.446  92.504   10.558  -4.439  -3.271  H11    UJG  69  
UJG  H12    H12  H  0  1  N  N  N  -33.504  45.543  91.192   11.428  -5.723  -2.627  H12    UJG  70  
UJG  H13    H13  H  0  1  N  N  N  -38.229  47.353  91.957   11.459  -5.087   1.889  H13    UJG  71  
UJG  H14    H14  H  0  1  N  N  N  -40.530  53.105  81.651   -6.851   2.973  -0.724  H14    UJG  72  
UJG  H15    H15  H  0  1  N  N  N  -42.769  56.638  81.941   -9.609   2.899   2.187  H15    UJG  73  
UJG  H16    H16  H  0  1  N  N  N  -44.424  53.056  75.842   -8.237  -3.625   0.152  H16    UJG  74  
UJG  H17    H17  H  0  1  N  N  N  -43.870  50.869  73.668   -8.000  -5.332  -2.444  H17    UJG  75  
UJG  H18    H18  H  0  1  N  N  N  -44.626  49.562  74.641   -6.246  -5.563  -2.254  H18    UJG  76  
UJG  H19    H19  H  0  1  N  N  N  -45.373  51.195  74.596   -7.313  -5.645  -0.832  H19    UJG  77  
UJG  H20    H20  H  0  1  N  N  N  -41.755  48.714  75.078   -6.130  -3.613  -4.462  H20    UJG  78  
UJG  H21    H21  H  0  1  N  N  N  -42.277  48.041  76.660   -4.553  -3.107  -3.810  H21    UJG  79  
UJG  H22    H22  H  0  1  N  N  N  -43.497  48.412  75.395   -5.264  -4.661  -3.312  H22    UJG  80  
UJG  H23    H23  H  0  1  N  N  N  -41.230  49.832  77.981   -5.391  -1.010  -2.920  H23    UJG  81  
UJG  H24    H24  H  0  1  N  N  N  -39.682  51.000  78.905   -5.310   0.752  -2.683  H24    UJG  82  
UJG  H25    H25  H  0  1  N  N  N  -39.449  52.187  80.233   -5.725   2.218  -1.763  H25    UJG  83  
UJG  H26    H26  H  0  1  N  N  N  -41.497  49.937  80.274   -3.857  -0.004  -0.819  H26    UJG  84  
UJG  H27    H27  H  0  1  N  N  N  -41.442  50.508  82.500   -4.485   2.549   0.411  H27    UJG  85  
UJG  H28    H28  H  0  1  N  N  N  -39.988  48.886  81.956   -3.309   2.862  -1.717  H28    UJG  86  
UJG  H29    H29  H  0  1  N  N  N  -37.796  49.561  81.835   -2.608   0.326  -2.945  H29    UJG  87  
UJG  H30    H30  H  0  1  N  N  N  -38.244  49.038  79.564   -1.443   0.640  -0.770  H30    UJG  88  
UJG  H31    H31  H  0  1  N  N  N  -39.739  47.735  78.409   -2.144   3.176   0.458  H31    UJG  89  
UJG  H32    H32  H  0  1  N  N  N  -38.041  46.703  79.880   -0.545   2.094  -2.611  H32    UJG  90  
UJG  H33    H33  H  0  1  N  N  N  -37.948  47.484  81.495   -0.853   3.519  -1.590  H33    UJG  91  
UJG  H34    H34  H  0  1  N  N  N  -41.677  44.101  80.836    2.523   1.343  -2.867  H34    UJG  92  
UJG  H35    H35  H  0  1  N  N  N  -40.551  57.591  76.637  -11.156  -3.847   2.539  H35    UJG  93  
UJG  H36    H36  H  0  1  N  N  N  -41.255  57.745  78.282  -10.314  -4.568   1.157  H36    UJG  94  
UJG  H37    H37  H  0  1  N  N  N  -42.955  56.305  77.814  -10.015  -2.541   0.282  H37    UJG  95  
UJG  H38    H38  H  0  1  N  N  N  -42.530  56.605  76.094  -10.856  -1.820   1.664  H38    UJG  96  
UJG  H39    H39  H  0  1  N  N  N  -42.056  54.409  75.884   -8.872  -1.168   2.699  H39    UJG  97  
UJG  H40    H40  H  0  1  N  N  N  -38.899  56.579  77.964   -9.292  -4.017   3.930  H40    UJG  98  
UJG  H41    H41  H  0  1  N  N  N  -40.101  55.857  79.087   -8.858  -5.331   2.787  H41    UJG  99  
#   #
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
UJG  PA     O1A    DOUB  N  N    1  
UJG  PA     O2A    SING  N  N    2  
UJG  PA     O5B    SING  N  N    3  
UJG  PA     O3P    SING  N  N    4  
UJG  O5B    C5B    SING  N  N    5  
UJG  C5B    C4B    SING  N  N    6  
UJG  C4B    O4B    SING  N  N    7  
UJG  C4B    C3B    SING  N  N    8  
UJG  O4B    C1B    SING  N  N    9  
UJG  C3B    O3B    SING  N  N   10  
UJG  C3B    C2B    SING  N  N   11  
UJG  C2B    O2B    SING  N  N   12  
UJG  C2B    C1B    SING  N  N   13  
UJG  C1B    N9A    SING  N  N   14  
UJG  N9A    C8A    SING  Y  N   15  
UJG  N9A    C4A    SING  Y  N   16  
UJG  C8A    N7A    DOUB  Y  N   17  
UJG  N7A    C5A    SING  Y  N   18  
UJG  C5A    C6A    DOUB  Y  N   19  
UJG  C5A    C4A    SING  Y  N   20  
UJG  C6A    N6A    SING  N  N   21  
UJG  C6A    N1A    SING  Y  N   22  
UJG  N1A    C2A    DOUB  Y  N   23  
UJG  C2A    N3A    SING  Y  N   24  
UJG  N3A    C4A    DOUB  Y  N   25  
UJG  N1     C2     SING  N  N   26  
UJG  N1     C10    SING  N  N   27  
UJG  C2     O2     DOUB  N  N   28  
UJG  C2     N3     SING  N  N   29  
UJG  N3     C4     SING  N  N   30  
UJG  C4     O4     DOUB  N  N   31  
UJG  C4     C4X    SING  N  N   32  
UJG  C4X    N5     SING  N  N   33  
UJG  C4X    C10    DOUB  N  N   34  
UJG  N5     C5X    SING  N  N   35  
UJG  C5X    C6     DOUB  Y  N   36  
UJG  C5X    C9A    SING  Y  N   37  
UJG  C6     C7     SING  Y  N   38  
UJG  C7     C7M    SING  N  N   39  
UJG  C7     C8     DOUB  Y  N   40  
UJG  C8     C8M    SING  N  N   41  
UJG  C8     C9     SING  Y  N   42  
UJG  C9     C9A    DOUB  Y  N   43  
UJG  C9A    N10    SING  N  N   44  
UJG  N10    C10    SING  N  N   45  
UJG  N10    "C1'"  SING  N  N   46  
UJG  "C1'"  "C2'"  SING  N  N   47  
UJG  "C2'"  "O2'"  SING  N  N   48  
UJG  "C2'"  "C3'"  SING  N  N   49  
UJG  "C3'"  "O3'"  SING  N  N   50  
UJG  "C3'"  "C4'"  SING  N  N   51  
UJG  "C4'"  "O4'"  SING  N  N   52  
UJG  "C4'"  "C5'"  SING  N  N   53  
UJG  "C5'"  "O5'"  SING  N  N   54  
UJG  "O5'"  P      SING  N  N   55  
UJG  P      O1P    DOUB  N  N   56  
UJG  P      O2P    SING  N  N   57  
UJG  P      O3P    SING  N  N   58  
UJG  C01    C02    SING  N  N   59  
UJG  C01    C05    SING  N  N   60  
UJG  C02    C03    SING  N  N   61  
UJG  C03    S04    SING  N  N   62  
UJG  C05    S04    SING  N  N   63  
UJG  N5     C03    SING  N  N   64  
UJG  O2A    H1     SING  N  N   65  
UJG  C5B    H2     SING  N  N   66  
UJG  C5B    H3     SING  N  N   67  
UJG  C4B    H4     SING  N  N   68  
UJG  C3B    H5     SING  N  N   69  
UJG  O3B    H6     SING  N  N   70  
UJG  C2B    H7     SING  N  N   71  
UJG  O2B    H8     SING  N  N   72  
UJG  C1B    H9     SING  N  N   73  
UJG  C8A    H10    SING  N  N   74  
UJG  N6A    H11    SING  N  N   75  
UJG  N6A    H12    SING  N  N   76  
UJG  C2A    H13    SING  N  N   77  
UJG  N1     H14    SING  N  N   78  
UJG  N3     H15    SING  N  N   79  
UJG  C6     H16    SING  N  N   80  
UJG  C7M    H17    SING  N  N   81  
UJG  C7M    H18    SING  N  N   82  
UJG  C7M    H19    SING  N  N   83  
UJG  C8M    H20    SING  N  N   84  
UJG  C8M    H21    SING  N  N   85  
UJG  C8M    H22    SING  N  N   86  
UJG  C9     H23    SING  N  N   87  
UJG  "C1'"  H24    SING  N  N   88  
UJG  "C1'"  H25    SING  N  N   89  
UJG  "C2'"  H26    SING  N  N   90  
UJG  "O2'"  H27    SING  N  N   91  
UJG  "C3'"  H28    SING  N  N   92  
UJG  "O3'"  H29    SING  N  N   93  
UJG  "C4'"  H30    SING  N  N   94  
UJG  "O4'"  H31    SING  N  N   95  
UJG  "C5'"  H32    SING  N  N   96  
UJG  "C5'"  H33    SING  N  N   97  
UJG  O2P    H34    SING  N  N   98  
UJG  C01    H35    SING  N  N   99  
UJG  C01    H36    SING  N  N  100  
UJG  C02    H37    SING  N  N  101  
UJG  C02    H38    SING  N  N  102  
UJG  C03    H39    SING  N  N  103  
UJG  C05    H40    SING  N  N  104  
UJG  C05    H41    SING  N  N  105  
#   #
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
UJG  SMILES            ACDLabs               12.01  "P(=O)(O)(OCC1OC(C(C1O)O)n2cnc3c(N)ncnc23)OP(OCC(C(C(CN5c7c(N(C=4C(NC(NC=45)=O)=O)C6CCCS6)cc(C)c(C)c7)O)O)O)(=O)O"  
UJG  InChI             InChI                 1.03   "InChI=1S/C31H41N9O15P2S/c1-13-6-15-16(7-14(13)2)40(20-4-3-5-58-20)22-28(36-31(47)37-29(22)46)38(15)8-17(41)23(43)18(42)9-52-56(48,49)55-57(50,51)53-10-19-24(44)25(45)30(54-19)39-12-35-21-26(32)33-11-34-27(21)39/h6-7,11-12,17-20,23-25,30,41-45H,3-5,8-10H2,1-2H3,(H,48,49)(H,50,51)(H2,32,33,34)(H2,36,37,46,47)/t17-,18+,19+,20+,23-,24+,25+,30+/m0/s1"  
UJG  InChIKey          InChI                 1.03   LSSZTRLJARKKDF-JFPATDFNSA-N  
UJG  SMILES_CANONICAL  CACTVS                3.385  "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=C(N([C@H]7CCCS7)c2cc1C)C(=O)NC(=O)N6"  
UJG  SMILES            CACTVS                3.385  "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=C(N([CH]7CCCS7)c2cc1C)C(=O)NC(=O)N6"  
UJG  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1cc2c(cc1C)N(C3=C(N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O)NC(=O)NC3=O)[C@H]7CCCS7"  
UJG  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1cc2c(cc1C)N(C3=C(N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O)NC(=O)NC3=O)C7CCCS7"  
#   #
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
UJG  "SYSTEMATIC NAME"  ACDLabs               12.01  "[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-{7,8-dimethyl-2,4-dioxo-5-[(2R)-tetrahydrothiophen-2-yl]-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl}-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)"  
UJG  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S})-5-[7,8-dimethyl-2,4-bis(oxidanylidene)-5-[(2~{R})-thiolan-2-yl]-1~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
UJG  "Create component"  2020-05-18  RCSB  
UJG  "Initial release"   2021-09-29  RCSB  
##
