data_UJJ
#

_chem_comp.id                                   UJJ
_chem_comp.name                                 "[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[5-(1,3-dithiolan-2-yl)-7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C30 H39 N9 O15 P2 S2"
_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                       891.759
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UJJ
_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       6X0E
_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
UJJ  C4     C1   C  0  1  N  N  N  -43.023  55.727  80.193   -8.622   1.237   1.710  C4     UJJ   1  
UJJ  C6     C2   C  0  1  Y  N  N  -43.884  52.700  76.393   -7.602  -2.826  -0.712  C6     UJJ   2  
UJJ  C8     C3   C  0  1  Y  N  N  -43.076  50.371  76.509   -6.243  -2.691  -2.685  C8     UJJ   3  
UJJ  C9     C4   C  0  1  Y  N  N  -42.213  50.709  77.584   -5.984  -1.356  -2.425  C9     UJJ   4  
UJJ  C10    C5   C  0  1  N  N  N  -41.740  53.629  79.911   -7.049   1.257  -0.091  C10    UJJ   5  
UJJ  C4X    C6   C  0  1  N  N  N  -42.592  54.561  79.378   -7.851   0.549   0.761  C4X    UJJ   6  
UJJ  C5X    C7   C  0  1  Y  N  N  -42.985  53.056  77.513   -7.347  -1.492  -0.448  C5X    UJJ   7  
UJJ  PA     P1   P  0  1  N  N  N  -38.493  43.479  82.611    4.879   3.197  -0.062  PA     UJJ   8  
UJJ  O1A    O1   O  0  1  N  N  N  -39.486  42.329  82.955    5.556   3.556  -1.328  O1A    UJJ   9  
UJJ  O2A    O2   O  0  1  N  N  N  -37.097  43.167  82.446    4.703   4.515   0.845  O2A    UJJ  10  
UJJ  O5B    O3   O  0  1  N  N  N  -38.414  44.565  83.625    5.766   2.113   0.732  O5B    UJJ  11  
UJJ  C5B    C8   C  0  1  N  N  N  -37.467  45.617  83.677    7.137   2.329   1.072  C5B    UJJ  12  
UJJ  C4B    C9   C  0  1  N  N  R  -37.966  46.631  84.709    7.675   1.107   1.819  C4B    UJJ  13  
UJJ  O4B    O4   O  0  1  N  N  N  -38.018  46.148  86.035    7.712  -0.028   0.937  O4B    UJJ  14  
UJJ  C3B    C10  C  0  1  N  N  S  -37.139  47.866  84.814    9.120   1.371   2.284  C3B    UJJ  15  
UJJ  O3B    O5   O  0  1  N  N  N  -37.304  48.677  83.722    9.212   1.284   3.707  O3B    UJJ  16  
UJJ  C2B    C11  C  0  1  N  N  R  -37.619  48.441  86.080    9.946   0.244   1.617  C2B    UJJ  17  
UJJ  O2B    O6   O  0  1  N  N  N  -38.844  49.085  85.922   10.926  -0.272   2.520  O2B    UJJ  18  
UJJ  C1B    C12  C  0  1  N  N  R  -37.821  47.222  86.910    8.860  -0.818   1.314  C1B    UJJ  19  
UJJ  N9A    N1   N  0  1  Y  N  N  -36.689  46.927  87.763    9.277  -1.682   0.207  N9A    UJJ  20  
UJJ  C8A    C13  C  0  1  Y  N  N  -35.406  46.563  87.393    9.026  -1.475  -1.117  C8A    UJJ  21  
UJJ  N7A    N2   N  0  1  Y  N  N  -34.672  46.372  88.495    9.543  -2.438  -1.824  N7A    UJJ  22  
UJJ  C5A    C14  C  0  1  Y  N  N  -35.448  46.626  89.628   10.156  -3.322  -1.001  C5A    UJJ  23  
UJJ  C6A    C15  C  0  1  Y  N  N  -35.249  46.588  90.996   10.865  -4.521  -1.190  C6A    UJJ  24  
UJJ  N6A    N3   N  0  1  N  N  N  -33.978  46.225  91.559   11.058  -5.036  -2.459  N6A    UJJ  25  
UJJ  N1A    N4   N  0  1  Y  N  N  -36.265  46.897  91.816   11.346  -5.147  -0.121  N1A    UJJ  26  
UJJ  C2A    C16  C  0  1  Y  N  N  -37.489  47.230  91.374   11.167  -4.662   1.094  C2A    UJJ  27  
UJJ  N3A    N5   N  0  1  Y  N  N  -37.730  47.269  90.039   10.511  -3.544   1.319  N3A    UJJ  28  
UJJ  C4A    C17  C  0  1  Y  N  N  -36.753  46.974  89.166    9.998  -2.845   0.312  C4A    UJJ  29  
UJJ  N1     N6   N  0  1  N  N  N  -41.267  53.762  81.256   -7.016   2.629  -0.002  N1     UJJ  30  
UJJ  C2     C18  C  0  1  N  N  N  -41.676  54.900  82.018   -7.766   3.266   0.917  C2     UJJ  31  
UJJ  O2     O7   O  0  1  N  N  N  -41.234  55.044  83.274   -7.727   4.479   0.983  O2     UJJ  32  
UJJ  N3     N7   N  0  1  N  N  N  -42.542  55.875  81.487   -8.559   2.583   1.763  N3     UJJ  33  
UJJ  O4     O8   O  0  1  N  N  N  -43.860  56.664  79.686   -9.346   0.624   2.477  O4     UJJ  34  
UJJ  N5     N8   N  0  1  N  N  N  -42.997  54.430  78.001   -7.899  -0.864   0.679  N5     UJJ  35  
UJJ  C7     C19  C  0  1  Y  N  N  -43.904  51.370  75.923   -7.047  -3.424  -1.832  C7     UJJ  36  
UJJ  C7M    C20  C  0  1  N  N  N  -44.834  51.033  74.779   -7.322  -4.877  -2.122  C7M    UJJ  37  
UJJ  C8M    C21  C  0  1  N  N  N  -43.081  48.945  76.011   -5.645  -3.349  -3.901  C8M    UJJ  38  
UJJ  C9A    C22  C  0  1  Y  N  N  -42.194  52.103  78.075   -6.533  -0.752  -1.308  C9A    UJJ  39  
UJJ  N10    N9   N  0  1  N  N  N  -41.358  52.456  79.196   -6.282   0.601  -1.028  N10    UJJ  40  
UJJ  "C1'"  C23  C  0  1  N  N  N  -40.275  51.594  79.722   -5.210   1.311  -1.730  "C1'"  UJJ  41  
UJJ  "C2'"  C24  C  0  1  N  N  S  -40.776  50.589  80.750   -3.906   1.173  -0.943  "C2'"  UJJ  42  
UJJ  "O2'"  O9   O  0  1  N  N  N  -41.087  51.240  81.927   -4.075   1.734   0.361  "O2'"  UJJ  43  
UJJ  "C3'"  C25  C  0  1  N  N  S  -39.725  49.524  81.053   -2.786   1.914  -1.676  "C3'"  UJJ  44  
UJJ  "O3'"  O10  O  0  1  N  N  N  -38.546  50.140  81.478   -2.617   1.353  -2.980  "O3'"  UJJ  45  
UJJ  "C4'"  C26  C  0  1  N  N  R  -39.406  48.584  79.894   -1.482   1.776  -0.888  "C4'"  UJJ  46  
UJJ  "O4'"  O11  O  0  1  N  N  N  -40.544  48.296  79.125   -1.651   2.337   0.415  "O4'"  UJJ  47  
UJJ  "C5'"  C27  C  0  1  N  N  N  -38.702  47.310  80.371   -0.362   2.518  -1.622  "C5'"  UJJ  48  
UJJ  "O5'"  O12  O  0  1  N  N  N  -39.539  46.493  81.158    0.878   2.293  -0.950  "O5'"  UJJ  49  
UJJ  P      P2   P  0  1  N  N  N  -39.913  45.039  80.605    2.273   2.924  -1.448  P      UJJ  50  
UJJ  O1P    O13  O  0  1  N  N  N  -40.034  44.902  79.052    2.137   4.393  -1.561  O1P    UJJ  51  
UJJ  O2P    O14  O  0  1  N  N  N  -41.207  44.751  81.459    2.657   2.309  -2.885  O2P    UJJ  52  
UJJ  O3P    O15  O  0  1  N  N  N  -38.705  44.173  81.300    3.431   2.571  -0.387  O3P    UJJ  53  
UJJ  C01    C28  C  0  1  N  N  N  -39.347  55.974  77.794   -8.792  -4.156   2.897  C01    UJJ  54  
UJJ  C02    C29  C  0  1  N  N  N  -40.011  57.262  77.392  -10.034  -4.031   2.008  C02    UJJ  55  
UJJ  C04    C30  C  0  1  N  N  N  -41.824  55.279  76.943   -8.511  -1.655   1.750  C04    UJJ  56  
UJJ  S03    S1   S  0  1  N  N  N  -41.805  57.020  77.356  -10.077  -2.414   1.185  S03    UJJ  57  
UJJ  S05    S2   S  0  1  N  N  N  -40.169  54.611  76.968   -7.481  -3.123   2.148  S05    UJJ  58  
UJJ  H1     H1   H  0  1  N  N  N  -44.517  53.449  75.941   -8.231  -3.399  -0.048  H1     UJJ  59  
UJJ  H2     H2   H  0  1  N  N  N  -41.580  49.960  78.036   -5.355  -0.786  -3.093  H2     UJJ  60  
UJJ  H3     H3   H  0  1  N  N  N  -36.962  42.236  82.579    4.265   4.354   1.692  H3     UJJ  61  
UJJ  H4     H4   H  0  1  N  N  N  -36.485  45.224  83.980    7.717   2.483   0.162  H4     UJJ  62  
UJJ  H5     H5   H  0  1  N  N  N  -37.382  46.096  82.690    7.220   3.209   1.709  H5     UJJ  63  
UJJ  H6     H6   H  0  1  N  N  N  -38.979  46.933  84.404    7.041   0.888   2.678  H6     UJJ  64  
UJJ  H7     H7   H  0  1  N  N  N  -36.083  47.579  84.926    9.459   2.349   1.940  H7     UJJ  65  
UJJ  H8     H8   H  0  1  N  N  N  -36.765  49.453  83.819   10.100   1.442   4.055  H8     UJJ  66  
UJJ  H9     H9   H  0  1  N  N  N  -36.858  49.097  86.529   10.414   0.596   0.698  H9     UJJ  67  
UJJ  H10    H10  H  0  1  N  N  N  -39.124  49.443  86.756   11.577   0.382   2.810  H10    UJJ  68  
UJJ  H11    H11  H  0  1  N  N  N  -38.716  47.365  87.534    8.643  -1.410   2.203  H11    UJJ  69  
UJJ  H12    H12  H  0  1  N  N  N  -35.054  46.451  86.378    8.479  -0.635  -1.520  H12    UJJ  70  
UJJ  H13    H13  H  0  1  N  N  N  -34.034  46.256  92.557   10.702  -4.570  -3.232  H13    UJJ  71  
UJJ  H14    H14  H  0  1  N  N  N  -33.737  45.299  91.267   11.548  -5.865  -2.577  H14    UJJ  72  
UJJ  H15    H15  H  0  1  N  N  N  -38.276  47.465  92.076   11.575  -5.204   1.935  H15    UJJ  73  
UJJ  H16    H16  H  0  1  N  N  N  -40.662  53.072  81.654   -6.451   3.139  -0.602  H16    UJJ  74  
UJJ  H17    H17  H  0  1  N  N  N  -42.808  56.667  82.037   -9.090   3.064   2.417  H17    UJJ  75  
UJJ  H18    H18  H  0  1  N  N  N  -44.308  51.178  73.824   -8.214  -4.960  -2.744  H18    UJJ  76  
UJJ  H19    H19  H  0  1  N  N  N  -45.156  49.985  74.865   -6.471  -5.310  -2.648  H19    UJJ  77  
UJJ  H20    H20  H  0  1  N  N  N  -45.715  51.691  74.817   -7.481  -5.410  -1.186  H20    UJJ  78  
UJJ  H21    H21  H  0  1  N  N  N  -43.835  48.366  76.564   -4.675  -3.775  -3.644  H21    UJJ  79  
UJJ  H22    H22  H  0  1  N  N  N  -43.323  48.932  74.938   -6.308  -4.140  -4.250  H22    UJJ  80  
UJJ  H23    H23  H  0  1  N  N  N  -42.088  48.498  76.168   -5.518  -2.607  -4.690  H23    UJJ  81  
UJJ  H24    H24  H  0  1  N  N  N  -39.823  51.045  78.883   -5.081   0.883  -2.725  H24    UJJ  82  
UJJ  H25    H25  H  0  1  N  N  N  -39.514  52.233  80.195   -5.471   2.365  -1.820  H25    UJJ  83  
UJJ  H26    H26  H  0  1  N  N  N  -41.667  50.090  80.342   -3.645   0.118  -0.854  H26    UJJ  84  
UJJ  H27    H27  H  0  1  N  N  N  -41.399  50.609  82.565   -4.308   2.672   0.358  H27    UJJ  85  
UJJ  H28    H28  H  0  1  N  N  N  -40.117  48.905  81.874   -3.047   2.969  -1.765  H28    UJJ  86  
UJJ  H29    H29  H  0  1  N  N  N  -37.892  49.477  81.667   -2.384   0.415  -2.977  H29    UJJ  87  
UJJ  H30    H30  H  0  1  N  N  N  -38.688  49.114  79.251   -1.221   0.722  -0.799  H30    UJJ  88  
UJJ  H31    H31  H  0  1  N  N  N  -40.307  47.710  78.415   -1.884   3.276   0.412  H31    UJJ  89  
UJJ  H32    H32  H  0  1  N  N  N  -38.376  46.737  79.491   -0.293   2.150  -2.646  H32    UJJ  90  
UJJ  H33    H33  H  0  1  N  N  N  -37.824  47.595  80.969   -0.581   3.586  -1.633  H33    UJJ  91  
UJJ  H34    H34  H  0  1  N  N  N  -41.924  44.520  80.880    2.762   1.347  -2.886  H34    UJJ  92  
UJJ  H35    H35  H  0  1  N  N  N  -38.287  55.998  77.500   -9.017  -3.797   3.901  H35    UJJ  93  
UJJ  H36    H36  H  0  1  N  N  N  -39.423  55.844  78.884   -8.467  -5.195   2.937  H36    UJJ  94  
UJJ  H37    H37  H  0  1  N  N  N  -39.760  58.048  78.119  -10.016  -4.818   1.254  H37    UJJ  95  
UJJ  H38    H38  H  0  1  N  N  N  -39.660  57.561  76.393  -10.928  -4.145   2.622  H38    UJJ  96  
UJJ  H39    H39  H  0  1  N  N  N  -42.195  55.193  75.911   -8.675  -1.042   2.636  H39    UJJ  97  
#   #
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
UJJ  C4     C4X    SING  N  N    1  
UJJ  C4     N3     SING  N  N    2  
UJJ  C4     O4     DOUB  N  N    3  
UJJ  C6     C5X    DOUB  Y  N    4  
UJJ  C6     C7     SING  Y  N    5  
UJJ  C8     C9     SING  Y  N    6  
UJJ  C8     C7     DOUB  Y  N    7  
UJJ  C8     C8M    SING  N  N    8  
UJJ  C9     C9A    DOUB  Y  N    9  
UJJ  C10    C4X    DOUB  N  N   10  
UJJ  C10    N1     SING  N  N   11  
UJJ  C10    N10    SING  N  N   12  
UJJ  C4X    N5     SING  N  N   13  
UJJ  C5X    N5     SING  N  N   14  
UJJ  C5X    C9A    SING  Y  N   15  
UJJ  PA     O1A    DOUB  N  N   16  
UJJ  PA     O2A    SING  N  N   17  
UJJ  PA     O5B    SING  N  N   18  
UJJ  PA     O3P    SING  N  N   19  
UJJ  O5B    C5B    SING  N  N   20  
UJJ  C5B    C4B    SING  N  N   21  
UJJ  C4B    O4B    SING  N  N   22  
UJJ  C4B    C3B    SING  N  N   23  
UJJ  O4B    C1B    SING  N  N   24  
UJJ  C3B    O3B    SING  N  N   25  
UJJ  C3B    C2B    SING  N  N   26  
UJJ  C2B    O2B    SING  N  N   27  
UJJ  C2B    C1B    SING  N  N   28  
UJJ  C1B    N9A    SING  N  N   29  
UJJ  N9A    C8A    SING  Y  N   30  
UJJ  N9A    C4A    SING  Y  N   31  
UJJ  C8A    N7A    DOUB  Y  N   32  
UJJ  N7A    C5A    SING  Y  N   33  
UJJ  C5A    C6A    DOUB  Y  N   34  
UJJ  C5A    C4A    SING  Y  N   35  
UJJ  C6A    N6A    SING  N  N   36  
UJJ  C6A    N1A    SING  Y  N   37  
UJJ  N1A    C2A    DOUB  Y  N   38  
UJJ  C2A    N3A    SING  Y  N   39  
UJJ  N3A    C4A    DOUB  Y  N   40  
UJJ  N1     C2     SING  N  N   41  
UJJ  C2     O2     DOUB  N  N   42  
UJJ  C2     N3     SING  N  N   43  
UJJ  C7     C7M    SING  N  N   44  
UJJ  C9A    N10    SING  N  N   45  
UJJ  N10    "C1'"  SING  N  N   46  
UJJ  "C1'"  "C2'"  SING  N  N   47  
UJJ  "C2'"  "O2'"  SING  N  N   48  
UJJ  "C2'"  "C3'"  SING  N  N   49  
UJJ  "C3'"  "O3'"  SING  N  N   50  
UJJ  "C3'"  "C4'"  SING  N  N   51  
UJJ  "C4'"  "O4'"  SING  N  N   52  
UJJ  "C4'"  "C5'"  SING  N  N   53  
UJJ  "C5'"  "O5'"  SING  N  N   54  
UJJ  "O5'"  P      SING  N  N   55  
UJJ  P      O1P    DOUB  N  N   56  
UJJ  P      O2P    SING  N  N   57  
UJJ  P      O3P    SING  N  N   58  
UJJ  C01    C02    SING  N  N   59  
UJJ  C01    S05    SING  N  N   60  
UJJ  C02    S03    SING  N  N   61  
UJJ  C04    S03    SING  N  N   62  
UJJ  C04    S05    SING  N  N   63  
UJJ  N5     C04    SING  N  N   64  
UJJ  C6     H1     SING  N  N   65  
UJJ  C9     H2     SING  N  N   66  
UJJ  O2A    H3     SING  N  N   67  
UJJ  C5B    H4     SING  N  N   68  
UJJ  C5B    H5     SING  N  N   69  
UJJ  C4B    H6     SING  N  N   70  
UJJ  C3B    H7     SING  N  N   71  
UJJ  O3B    H8     SING  N  N   72  
UJJ  C2B    H9     SING  N  N   73  
UJJ  O2B    H10    SING  N  N   74  
UJJ  C1B    H11    SING  N  N   75  
UJJ  C8A    H12    SING  N  N   76  
UJJ  N6A    H13    SING  N  N   77  
UJJ  N6A    H14    SING  N  N   78  
UJJ  C2A    H15    SING  N  N   79  
UJJ  N1     H16    SING  N  N   80  
UJJ  N3     H17    SING  N  N   81  
UJJ  C7M    H18    SING  N  N   82  
UJJ  C7M    H19    SING  N  N   83  
UJJ  C7M    H20    SING  N  N   84  
UJJ  C8M    H21    SING  N  N   85  
UJJ  C8M    H22    SING  N  N   86  
UJJ  C8M    H23    SING  N  N   87  
UJJ  "C1'"  H24    SING  N  N   88  
UJJ  "C1'"  H25    SING  N  N   89  
UJJ  "C2'"  H26    SING  N  N   90  
UJJ  "O2'"  H27    SING  N  N   91  
UJJ  "C3'"  H28    SING  N  N   92  
UJJ  "O3'"  H29    SING  N  N   93  
UJJ  "C4'"  H30    SING  N  N   94  
UJJ  "O4'"  H31    SING  N  N   95  
UJJ  "C5'"  H32    SING  N  N   96  
UJJ  "C5'"  H33    SING  N  N   97  
UJJ  O2P    H34    SING  N  N   98  
UJJ  C01    H35    SING  N  N   99  
UJJ  C01    H36    SING  N  N  100  
UJJ  C02    H37    SING  N  N  101  
UJJ  C02    H38    SING  N  N  102  
UJJ  C04    H39    SING  N  N  103  
#   #
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
UJJ  SMILES            ACDLabs               12.01  "C1(C2=C(NC(=O)N1)N(c4cc(c(cc4N2C3SCCS3)C)C)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC5OC(C(C5O)O)n6cnc7c(N)ncnc67)=O"  
UJJ  InChI             InChI                 1.03   "InChI=1S/C30H39N9O15P2S2/c1-12-5-14-15(6-13(12)2)39(30-57-3-4-58-30)20-26(35-29(46)36-27(20)45)37(14)7-16(40)21(42)17(41)8-51-55(47,48)54-56(49,50)52-9-18-22(43)23(44)28(53-18)38-11-34-19-24(31)32-10-33-25(19)38/h5-6,10-11,16-18,21-23,28,30,40-44H,3-4,7-9H2,1-2H3,(H,47,48)(H,49,50)(H2,31,32,33)(H2,35,36,45,46)/t16-,17+,18+,21-,22+,23+,28+/m0/s1"  
UJJ  InChIKey          InChI                 1.03   JJIDBJDGDVTJIQ-LKQKGXMZSA-N  
UJJ  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(C7SCCS7)c2cc1C)C(=O)NC(=O)N6"  
UJJ  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(C7SCCS7)c2cc1C)C(=O)NC(=O)N6"  
UJJ  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)C7SCCS7"  
UJJ  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)C7SCCS7"  
#   #
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
UJJ  "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-[5-(1,3-dithiolan-2-yl)-7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)"  
UJJ  "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-[5-(1,3-dithiolan-2-yl)-7,8-dimethyl-2,4-bis(oxidanylidene)-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
UJJ  "Create component"  2020-05-18  RCSB  
UJJ  "Initial release"   2021-09-29  RCSB  
##
