data_KGP
#

_chem_comp.id                                   KGP
_chem_comp.name                                 "(2R)-sulfonatepropionyl-amino(dethia)-CoA"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C24 H41 N8 O20 P3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "(2~{R})-1-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylamino]-1-oxidanylidene-propane-2-sulfonic acid"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-12-03
_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                       886.610
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    KGP
_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       6N97
_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
KGP  O33    O1   O  0  1  N  N  N  20.370  27.728  13.605   -9.293   0.335  -1.764  O33    KGP   1  
KGP  P3     P1   P  0  1  N  N  N  19.631  26.968  14.670   -9.417   1.601  -1.009  P3     KGP   2  
KGP  O31    O2   O  0  1  N  N  N  19.201  27.939  15.708   -9.656   2.818  -2.036  O31    KGP   3  
KGP  O32    O3   O  0  1  N  N  N  18.499  26.064  14.221  -10.664   1.502   0.005  O32    KGP   4  
KGP  "O3'"  O4   O  0  1  N  N  N  20.792  25.973  15.253   -8.066   1.862  -0.173  "O3'"  KGP   5  
KGP  "C3'"  C1   C  0  1  N  N  S  20.631  25.197  16.434   -6.771   1.895  -0.777  "C3'"  KGP   6  
KGP  "C2'"  C2   C  0  1  N  N  R  21.418  23.918  16.210   -6.049   3.222  -0.439  "C2'"  KGP   7  
KGP  "O2'"  O5   O  0  1  N  N  N  21.372  23.397  14.847   -6.986   4.226  -0.041  "O2'"  KGP   8  
KGP  "C1'"  C3   C  0  1  N  N  R  22.786  24.478  16.607   -5.146   2.807   0.750  "C1'"  KGP   9  
KGP  N9     N1   N  0  1  Y  N  N  23.695  23.384  16.982   -3.989   3.700   0.857  N9     KGP  10  
KGP  C4     C4   C  0  1  Y  N  N  24.846  23.192  16.336   -3.952   4.905   1.511  C4     KGP  11  
KGP  N3     N2   N  0  1  Y  N  N  25.424  23.710  15.234   -4.830   5.624   2.204  N3     KGP  12  
KGP  C2     C5   C  0  1  Y  N  N  26.607  23.208  14.814   -4.484   6.781   2.728  C2     KGP  13  
KGP  N1     N3   N  0  1  Y  N  N  27.254  22.155  15.424   -3.269   7.283   2.599  N1     KGP  14  
KGP  C6     C6   C  0  1  Y  N  N  26.739  21.586  16.515   -2.325   6.636   1.924  C6     KGP  15  
KGP  N6     N4   N  0  1  N  N  N  27.331  20.552  17.165   -1.055   7.170   1.794  N6     KGP  16  
KGP  C5     C7   C  0  1  Y  N  N  25.486  22.073  17.034   -2.646   5.396   1.346  C5     KGP  17  
KGP  N7     N5   N  0  1  Y  N  N  24.679  21.692  18.057   -1.967   4.482   0.612  N7     KGP  18  
KGP  C8     C8   C  0  1  Y  N  N  23.592  22.519  18.037   -2.752   3.484   0.328  C8     KGP  19  
KGP  "O4'"  O6   O  0  1  N  N  N  22.681  25.447  17.681   -4.725   1.470   0.402  "O4'"  KGP  20  
KGP  "C4'"  C9   C  0  1  N  N  R  21.281  25.880  17.642   -5.865   0.807  -0.170  "C4'"  KGP  21  
KGP  "C5'"  C10  C  0  1  N  N  N  20.539  25.479  18.937   -5.409  -0.160  -1.264  "C5'"  KGP  22  
KGP  "O5'"  O7   O  0  1  N  N  N  20.099  24.132  18.776   -4.667  -1.230  -0.676  "O5'"  KGP  23  
KGP  P1     P2   P  0  1  N  N  N  18.881  23.474  19.477   -4.032  -2.434  -1.536  P1     KGP  24  
KGP  O11    O8   O  0  1  N  N  N  18.597  22.071  19.058   -3.164  -1.879  -2.598  O11    KGP  25  
KGP  O12    O9   O  0  1  N  N  N  17.705  24.349  19.174   -5.215  -3.296  -2.206  O12    KGP  26  
KGP  O6     O10  O  0  1  N  N  N  19.098  23.647  21.046   -3.159  -3.382  -0.570  O6     KGP  27  
KGP  P2     P3   P  0  1  N  N  N  18.617  22.584  22.079   -1.986  -4.456  -0.819  P2     KGP  28  
KGP  O21    O11  O  0  1  N  N  N  18.773  23.281  23.393   -2.616  -5.808  -1.425  O21    KGP  29  
KGP  O22    O12  O  0  1  N  N  N  17.242  22.182  21.733   -1.002  -3.899  -1.774  O22    KGP  30  
KGP  O7     O13  O  0  1  N  N  N  19.477  21.202  22.076   -1.253  -4.784   0.576  O7     KGP  31  
KGP  CPB    C11  C  0  1  N  N  N  20.881  21.274  22.319   -0.101  -5.623   0.672  CPB    KGP  32  
KGP  CPA    C12  C  0  1  N  N  N  21.541  19.998  21.835    0.338  -5.723   2.134  CPA    KGP  33  
KGP  CP9    C13  C  0  1  N  N  N  21.061  18.868  22.743    0.679  -4.327   2.660  CP9    KGP  34  
KGP  CP8    C14  C  0  1  N  N  N  23.062  20.221  21.966   -0.798  -6.319   2.968  CP8    KGP  35  
KGP  CP7    C15  C  0  1  N  N  R  21.204  19.711  20.355    1.572  -6.622   2.236  CP7    KGP  36  
KGP  OP3    O14  O  0  1  N  N  N  21.368  20.931  19.702    1.220  -7.957   1.869  OP3    KGP  37  
KGP  CP6    C16  C  0  1  N  N  N  22.059  18.615  19.756    2.643  -6.111   1.307  CP6    KGP  38  
KGP  OP2    O15  O  0  1  N  N  N  21.931  17.424  20.077    2.926  -6.736   0.307  OP2    KGP  39  
KGP  NP2    N6   N  0  1  N  N  N  22.990  19.017  18.934    3.287  -4.961   1.589  NP2    KGP  40  
KGP  CP5    C17  C  0  1  N  N  N  23.976  18.135  18.364    4.254  -4.411   0.635  CP5    KGP  41  
KGP  CP4    C18  C  0  1  N  N  N  24.986  17.684  19.398    4.837  -3.111   1.193  CP4    KGP  42  
KGP  CP3    C19  C  0  1  N  N  N  25.970  16.776  18.729    5.831  -2.545   0.212  CP3    KGP  43  
KGP  OP1    O16  O  0  1  N  N  N  25.586  15.796  18.159    6.051  -3.124  -0.831  OP1    KGP  44  
KGP  NP1    N7   N  0  1  N  N  N  27.233  17.074  18.737    6.475  -1.395   0.493  NP1    KGP  45  
KGP  CP2    C20  C  0  1  N  N  N  28.218  16.290  18.079    7.441  -0.844  -0.461  CP2    KGP  46  
KGP  CP1    C21  C  0  1  N  N  N  28.828  17.093  16.946    8.024   0.456   0.097  CP1    KGP  47  
KGP  N      N8   N  0  1  N  N  N  29.671  16.239  16.176    8.990   1.007  -0.857  N      KGP  48  
KGP  CS1    C22  C  0  1  N  N  N  31.005  15.927  16.629    9.634   2.157  -0.575  CS1    KGP  49  
KGP  OS1    O17  O  0  1  N  N  N  31.445  16.465  17.653    9.414   2.736   0.467  OS1    KGP  50  
KGP  CS2    C23  C  0  1  N  N  R  31.771  14.927  15.816   10.628   2.723  -1.556  CS2    KGP  51  
KGP  CS3    C24  C  0  1  N  N  N  33.282  15.080  15.950    9.892   3.562  -2.602  CS3    KGP  52  
KGP  SS4    S1   S  0  1  N  N  N  31.325  13.375  16.298   11.821   3.767  -0.674  SS4    KGP  53  
KGP  O56    O18  O  0  1  N  N  N  31.716  13.315  17.670   12.681   4.374  -1.773  O56    KGP  54  
KGP  OS5    O19  O  0  1  N  N  N  31.962  12.537  15.344   11.167   4.882  -0.084  OS5    KGP  55  
KGP  OS4    O20  O  0  1  N  N  N  29.885  13.235  16.293   12.725   2.967   0.076  OS4    KGP  56  
KGP  H1     H1   H  0  1  N  N  N  19.488  28.811  15.465   -9.747   3.681  -1.610  H1     KGP  57  
KGP  H2     H2   H  0  1  N  N  N  18.413  26.109  13.276  -11.513   1.345  -0.430  H2     KGP  58  
KGP  H3     H3   H  0  1  N  N  N  19.574  24.972  16.641   -6.852   1.767  -1.857  H3     KGP  59  
KGP  H4     H4   H  0  1  N  N  N  21.104  23.151  16.933   -5.449   3.565  -1.282  H4     KGP  60  
KGP  H5     H5   H  0  1  N  N  N  21.887  22.601  14.794   -6.581   5.076   0.181  H5     KGP  61  
KGP  H6     H6   H  0  1  N  N  N  23.204  24.983  15.724   -5.713   2.803   1.681  H6     KGP  62  
KGP  H7     H7   H  0  1  N  N  N  27.072  23.659  13.950   -5.221   7.340   3.285  H7     KGP  63  
KGP  H8     H8   H  0  1  N  N  N  28.181  20.308  16.699   -0.846   8.026   2.198  H8     KGP  64  
KGP  H9     H9   H  0  1  N  N  N  27.533  20.822  18.106   -0.375   6.688   1.299  H9     KGP  65  
KGP  H10    H10  H  0  1  N  N  N  22.777  22.494  18.745   -2.465   2.613  -0.244  H10    KGP  66  
KGP  H11    H11  H  0  1  N  N  N  21.224  26.971  17.517   -6.406   0.264   0.605  H11    KGP  67  
KGP  H12    H12  H  0  1  N  N  N  21.219  25.552  19.798   -6.281  -0.564  -1.779  H12    KGP  68  
KGP  H13    H13  H  0  1  N  N  N  19.675  26.141  19.095   -4.779   0.370  -1.978  H13    KGP  69  
KGP  H14    H14  H  0  1  N  N  N  17.017  23.829  18.776   -5.825  -3.692  -1.567  H14    KGP  70  
KGP  H15    H15  H  0  1  N  N  N  17.925  23.357  23.814   -3.271  -6.228  -0.851  H15    KGP  71  
KGP  H16    H16  H  0  1  N  N  N  21.061  21.394  23.397   -0.344  -6.617   0.297  H16    KGP  72  
KGP  H17    H17  H  0  1  N  N  N  21.304  22.134  21.778    0.708  -5.198   0.078  H17    KGP  73  
KGP  H18    H18  H  0  1  N  N  N  21.316  19.103  23.787    1.081  -4.408   3.670  H18    KGP  74  
KGP  H19    H19  H  0  1  N  N  N  19.971  18.759  22.647    1.421  -3.865   2.010  H19    KGP  75  
KGP  H20    H20  H  0  1  N  N  N  21.551  17.928  22.449   -0.223  -3.715   2.676  H20    KGP  76  
KGP  H21    H21  H  0  1  N  N  N  23.314  20.426  23.017   -1.122  -7.259   2.521  H21    KGP  77  
KGP  H22    H22  H  0  1  N  N  N  23.595  19.319  21.631   -0.446  -6.502   3.983  H22    KGP  78  
KGP  H23    H23  H  0  1  N  N  N  23.362  21.077  21.343   -1.635  -5.621   2.993  H23    KGP  79  
KGP  H24    H24  H  0  1  N  N  N  20.151  19.396  20.302    1.944  -6.612   3.260  H24    KGP  80  
KGP  H25    H25  H  0  1  N  N  N  20.814  21.586  20.110    0.880  -8.041   0.968  H25    KGP  81  
KGP  H26    H26  H  0  1  N  N  N  23.020  19.986  18.688    3.111  -4.498   2.422  H26    KGP  82  
KGP  H27    H27  H  0  1  N  N  N  23.468  17.251  17.952    5.057  -5.130   0.475  H27    KGP  83  
KGP  H28    H28  H  0  1  N  N  N  24.504  18.664  17.557    3.754  -4.208  -0.312  H28    KGP  84  
KGP  H29    H29  H  0  1  N  N  N  25.509  18.558  19.813    4.033  -2.391   1.352  H29    KGP  85  
KGP  H30    H30  H  0  1  N  N  N  24.473  17.145  20.208    5.336  -3.314   2.140  H30    KGP  86  
KGP  H31    H31  H  0  1  N  N  N  27.526  17.894  19.229    6.298  -0.931   1.327  H31    KGP  87  
KGP  H32    H32  H  0  1  N  N  N  27.752  15.380  17.674    8.244  -1.563  -0.620  H32    KGP  88  
KGP  H33    H33  H  0  1  N  N  N  29.004  16.011  18.796    6.942  -0.641  -1.408  H33    KGP  89  
KGP  H34    H34  H  0  1  N  N  N  29.421  17.922  17.359    7.221   1.175   0.257  H34    KGP  90  
KGP  H35    H35  H  0  1  N  N  N  28.029  17.496  16.307    8.524   0.253   1.044  H35    KGP  91  
KGP  H36    H36  H  0  1  N  N  N  29.336  15.854  15.316    9.167   0.543  -1.690  H36    KGP  92  
KGP  H37    H37  H  0  1  N  N  N  31.493  15.030  14.757   11.156   1.907  -2.051  H37    KGP  93  
KGP  H38    H38  H  0  1  N  N  N  33.578  16.092  15.636    9.175   2.935  -3.132  H38    KGP  94  
KGP  H39    H39  H  0  1  N  N  N  33.575  14.921  16.998    9.364   4.378  -2.107  H39    KGP  95  
KGP  H40    H40  H  0  1  N  N  N  33.784  14.337  15.312   10.611   3.972  -3.311  H40    KGP  96  
KGP  H41    H41  H  0  1  N  N  N  30.946  13.201  18.215   13.374   4.965  -1.449  H41    KGP  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
KGP  O33    P3     DOUB  N  N   1  
KGP  O32    P3     SING  N  N   2  
KGP  P3     "O3'"  SING  N  N   3  
KGP  P3     O31    SING  N  N   4  
KGP  C2     N3     DOUB  Y  N   5  
KGP  C2     N1     SING  Y  N   6  
KGP  "O2'"  "C2'"  SING  N  N   7  
KGP  N3     C4     SING  Y  N   8  
KGP  "O3'"  "C3'"  SING  N  N   9  
KGP  OS5    SS4    DOUB  N  N  10  
KGP  N1     C6     DOUB  Y  N  11  
KGP  CS2    CS3    SING  N  N  12  
KGP  CS2    SS4    SING  N  N  13  
KGP  CS2    CS1    SING  N  N  14  
KGP  N      CS1    SING  N  N  15  
KGP  N      CP1    SING  N  N  16  
KGP  "C2'"  "C3'"  SING  N  N  17  
KGP  "C2'"  "C1'"  SING  N  N  18  
KGP  OS4    SS4    DOUB  N  N  19  
KGP  SS4    O56    SING  N  N  20  
KGP  C4     N9     SING  Y  N  21  
KGP  C4     C5     DOUB  Y  N  22  
KGP  "C3'"  "C4'"  SING  N  N  23  
KGP  C6     C5     SING  Y  N  24  
KGP  C6     N6     SING  N  N  25  
KGP  "C1'"  N9     SING  N  N  26  
KGP  "C1'"  "O4'"  SING  N  N  27  
KGP  CS1    OS1    DOUB  N  N  28  
KGP  CP1    CP2    SING  N  N  29  
KGP  N9     C8     SING  Y  N  30  
KGP  C5     N7     SING  Y  N  31  
KGP  "C4'"  "O4'"  SING  N  N  32  
KGP  "C4'"  "C5'"  SING  N  N  33  
KGP  C8     N7     DOUB  Y  N  34  
KGP  CP2    NP1    SING  N  N  35  
KGP  OP1    CP3    DOUB  N  N  36  
KGP  CP5    NP2    SING  N  N  37  
KGP  CP5    CP4    SING  N  N  38  
KGP  CP3    NP1    SING  N  N  39  
KGP  CP3    CP4    SING  N  N  40  
KGP  "O5'"  "C5'"  SING  N  N  41  
KGP  "O5'"  P1     SING  N  N  42  
KGP  NP2    CP6    SING  N  N  43  
KGP  O11    P1     DOUB  N  N  44  
KGP  O12    P1     SING  N  N  45  
KGP  P1     O6     SING  N  N  46  
KGP  OP3    CP7    SING  N  N  47  
KGP  CP6    OP2    DOUB  N  N  48  
KGP  CP6    CP7    SING  N  N  49  
KGP  CP7    CPA    SING  N  N  50  
KGP  O6     P2     SING  N  N  51  
KGP  O22    P2     DOUB  N  N  52  
KGP  CPA    CP8    SING  N  N  53  
KGP  CPA    CPB    SING  N  N  54  
KGP  CPA    CP9    SING  N  N  55  
KGP  O7     P2     SING  N  N  56  
KGP  O7     CPB    SING  N  N  57  
KGP  P2     O21    SING  N  N  58  
KGP  O31    H1     SING  N  N  59  
KGP  O32    H2     SING  N  N  60  
KGP  "C3'"  H3     SING  N  N  61  
KGP  "C2'"  H4     SING  N  N  62  
KGP  "O2'"  H5     SING  N  N  63  
KGP  "C1'"  H6     SING  N  N  64  
KGP  C2     H7     SING  N  N  65  
KGP  N6     H8     SING  N  N  66  
KGP  N6     H9     SING  N  N  67  
KGP  C8     H10    SING  N  N  68  
KGP  "C4'"  H11    SING  N  N  69  
KGP  "C5'"  H12    SING  N  N  70  
KGP  "C5'"  H13    SING  N  N  71  
KGP  O12    H14    SING  N  N  72  
KGP  O21    H15    SING  N  N  73  
KGP  CPB    H16    SING  N  N  74  
KGP  CPB    H17    SING  N  N  75  
KGP  CP9    H18    SING  N  N  76  
KGP  CP9    H19    SING  N  N  77  
KGP  CP9    H20    SING  N  N  78  
KGP  CP8    H21    SING  N  N  79  
KGP  CP8    H22    SING  N  N  80  
KGP  CP8    H23    SING  N  N  81  
KGP  CP7    H24    SING  N  N  82  
KGP  OP3    H25    SING  N  N  83  
KGP  NP2    H26    SING  N  N  84  
KGP  CP5    H27    SING  N  N  85  
KGP  CP5    H28    SING  N  N  86  
KGP  CP4    H29    SING  N  N  87  
KGP  CP4    H30    SING  N  N  88  
KGP  NP1    H31    SING  N  N  89  
KGP  CP2    H32    SING  N  N  90  
KGP  CP2    H33    SING  N  N  91  
KGP  CP1    H34    SING  N  N  92  
KGP  CP1    H35    SING  N  N  93  
KGP  N      H36    SING  N  N  94  
KGP  CS2    H37    SING  N  N  95  
KGP  CS3    H38    SING  N  N  96  
KGP  CS3    H39    SING  N  N  97  
KGP  CS3    H40    SING  N  N  98  
KGP  O56    H41    SING  N  N  99  
#   #
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
KGP  SMILES            ACDLabs               12.01  "O=P(OC1C(OC(C1O)n2cnc3c2ncnc3N)COP(OP(O)(=O)OCC(C)(C)C(O)C(=O)NCCC(NCCNC(=O)C(C)S(O)(=O)=O)=O)(=O)O)(O)O"  
KGP  InChI             InChI                 1.03   "InChI=1S/C24H41N8O20P3S/c1-12(56(45,46)47)21(36)28-7-6-26-14(33)4-5-27-22(37)18(35)24(2,3)9-49-55(43,44)52-54(41,42)48-8-13-17(51-53(38,39)40)16(34)23(50-13)32-11-31-15-19(25)29-10-30-20(15)32/h10-13,16-18,23,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,37)(H,28,36)(H,41,42)(H,43,44)(H2,25,29,30)(H2,38,39,40)(H,45,46,47)/t12-,13-,16-,17-,18+,23-/m1/s1"  
KGP  InChIKey          InChI                 1.03   IUFNAUQYWOGJPI-AMWHPSEWSA-N  
KGP  SMILES_CANONICAL  CACTVS                3.385  "C[C@H](C(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[S](O)(=O)=O"  
KGP  SMILES            CACTVS                3.385  "C[CH](C(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[S](O)(=O)=O"  
KGP  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "C[C@H](C(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)S(=O)(=O)O"  
KGP  SMILES            "OpenEye OEToolkits"  2.0.6  "CC(C(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)S(=O)(=O)O"  
#   #
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
KGP  "SYSTEMATIC NAME"  ACDLabs               12.01  "(3S,5R,9R,20R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-11,15,18-triaza-3,5-diphosphahenicosane-20-sulfonic acid 3,5-dioxide (non-preferred name)"  
KGP  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "(2~{R})-1-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylamino]-1-oxidanylidene-propane-2-sulfonic acid"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
KGP  "Create component"               2018-12-03  RCSB  
KGP  "Modify name"                    2018-12-04  RCSB  
KGP  "Modify synonyms"                2019-02-25  RCSB  
KGP  "Initial release"                2019-04-10  RCSB  
KGP  "Modify model coordinates code"  2020-02-03  RCSB  
KGP  "Modify synonyms"                2021-03-13  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     KGP
_pdbx_chem_comp_synonyms.name        "(2~{R})-1-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylamino]-1-oxidanylidene-propane-2-sulfonic acid"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
##
