data_KGA
#

_chem_comp.id                                   KGA
_chem_comp.name                                 "[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]ethoxy]-1-oxidanylidene-propan-2-ylidene]-bis(oxidanidyl)azanium"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C24 H38 N8 O20 P3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "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]ethyl 2-nitropropanoate"
_chem_comp.pdbx_formal_charge                   -1
_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                       851.521
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    KGA
_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       6N93
_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
KGA  N1     N1   N   0  1  Y  N  N  50.300   7.574  -18.325   -7.382   6.552   2.104  N1     KGA   1  
KGA  C2     C1   C   0  1  Y  N  N  49.379   7.451  -19.305   -8.101   5.458   2.271  C2     KGA   2  
KGA  N3     N2   N   0  1  Y  N  N  49.682   7.310  -20.609   -7.714   4.283   1.821  N3     KGA   3  
KGA  C4     C2   C   0  1  Y  N  N  50.981   7.316  -21.004   -6.564   4.153   1.168  C4     KGA   4  
KGA  C5     C3   C   0  1  Y  N  N  52.042   7.473  -19.998   -5.762   5.289   0.964  C5     KGA   5  
KGA  C6     C4   C   0  1  Y  N  N  51.618   7.576  -18.592   -6.218   6.520   1.463  C6     KGA   6  
KGA  N6     N3   N   0  1  N  N  N  52.493   7.682  -17.593   -5.472   7.673   1.292  N6     KGA   7  
KGA  N7     N4   N   0  1  Y  N  N  53.207   7.453  -20.659   -4.663   4.885   0.283  N7     KGA   8  
KGA  C8     C5   C   0  1  Y  N  N  52.913   7.297  -21.984   -4.737   3.604   0.062  C8     KGA   9  
KGA  N9     N5   N   0  1  Y  N  N  51.591   7.214  -22.178   -5.891   3.106   0.589  N9     KGA  10  
KGA  "C1'"  C6   C   0  1  N  N  R  50.880   7.072  -23.473   -6.334   1.710   0.544  "C1'"  KGA  11  
KGA  "C2'"  C7   C   0  1  N  N  R  51.010   8.345  -24.333   -7.240   1.464  -0.690  "C2'"  KGA  12  
KGA  "O2'"  O1   O   0  1  N  N  N  50.074   9.415  -23.986   -8.601   1.783  -0.394  "O2'"  KGA  13  
KGA  "C3'"  C8   C   0  1  N  N  S  50.832   7.681  -25.703   -7.066  -0.056  -0.921  "C3'"  KGA  14  
KGA  "O3'"  O2   O   0  1  N  N  N  49.455   7.545  -25.968   -8.150  -0.781  -0.337  "O3'"  KGA  15  
KGA  "C4'"  C9   C   0  1  N  N  R  51.381   6.243  -25.630   -5.742  -0.398  -0.209  "C4'"  KGA  16  
KGA  "O4'"  O3   O   0  1  N  N  N  51.383   5.936  -24.218   -5.212   0.829   0.323  "O4'"  KGA  17  
KGA  "C5'"  C10  C   0  1  N  N  N  52.780   6.171  -26.224   -4.755  -1.004  -1.209  "C5'"  KGA  18  
KGA  "O5'"  O4   O   0  1  N  N  N  53.416   7.286  -25.562   -3.576  -1.424  -0.519  "O5'"  KGA  19  
KGA  O31    O5   O   0  1  N  N  N  49.442   7.621  -28.487   -8.199  -2.830  -1.811  O31    KGA  20  
KGA  P3     P1   P   0  1  N  N  N  48.787   8.239  -27.245   -9.063  -1.814  -1.169  P3     KGA  21  
KGA  O33    O6   O   0  1  N  N  N  47.329   7.839  -27.089  -10.095  -2.542  -0.170  O33    KGA  22  
KGA  O32    O7   O   0  1  N  N  N  49.056   9.740  -27.076   -9.883  -1.015  -2.300  O32    KGA  23  
KGA  P1     P2   P   0  1  N  N  N  54.435   8.329  -26.233   -2.322  -2.108  -1.262  P1     KGA  24  
KGA  O11    O8   O   0  1  N  N  N  54.877   9.425  -25.227   -1.652  -1.047  -2.270  O11    KGA  25  
KGA  O12    O9   O   0  1  N  N  N  53.707   8.806  -27.492   -2.785  -3.289  -2.024  O12    KGA  26  
KGA  O6     O10  O   0  1  N  N  N  55.702   7.429  -26.759   -1.236  -2.568  -0.167  O6     KGA  27  
KGA  P2     P3   P   0  1  N  N  N  57.241   7.930  -26.811    0.043  -3.547  -0.202  P2     KGA  28  
KGA  O21    O11  O   0  1  N  N  N  57.354   9.081  -27.790    0.840  -3.272  -1.418  O21    KGA  29  
KGA  O22    O12  O   0  1  N  N  N  58.094   6.783  -27.279   -0.454  -5.078  -0.220  O22    KGA  30  
KGA  O7     O13  O   0  1  N  N  N  57.808   8.423  -25.370    0.950  -3.292   1.104  O7     KGA  31  
KGA  CPB    C11  C   0  1  N  N  N  58.181   7.411  -24.438    2.210  -3.933   1.313  CPB    KGA  32  
KGA  CPA    C12  C   0  1  N  N  N  58.251   8.100  -23.084    2.802  -3.469   2.645  CPA    KGA  33  
KGA  CP9    C13  C   0  1  N  N  N  59.528   8.946  -23.038    3.000  -1.952   2.616  CP9    KGA  34  
KGA  CP8    C14  C   0  1  N  N  N  58.285   7.040  -21.969    1.848  -3.837   3.783  CP8    KGA  35  
KGA  CP7    C15  C   0  1  N  N  R  57.025   9.003  -22.911    4.151  -4.155   2.869  CP7    KGA  36  
KGA  OP3    O14  O   0  1  N  N  N  55.849   8.291  -23.296    3.950  -5.561   3.030  OP3    KGA  37  
KGA  CP6    C16  C   0  1  N  N  N  56.868   9.388  -21.469    5.044  -3.908   1.681  CP6    KGA  38  
KGA  OP2    O15  O   0  1  N  N  N  57.629  10.147  -20.948    5.346  -4.826   0.948  OP2    KGA  39  
KGA  NP2    N6   N   0  1  N  N  N  55.903   8.834  -20.774    5.506  -2.667   1.431  NP2    KGA  40  
KGA  CP5    C17  C   0  1  N  N  N  55.754   9.137  -19.364    6.294  -2.408   0.223  CP5    KGA  41  
KGA  CP4    C18  C   0  1  N  N  N  56.973   8.697  -18.573    6.692  -0.931   0.182  CP4    KGA  42  
KGA  CP3    C19  C   0  1  N  N  N  56.741   9.126  -17.151    7.502  -0.664  -1.061  CP3    KGA  43  
KGA  OP1    O16  O   0  1  N  N  N  57.031  10.264  -16.841    7.737  -1.566  -1.837  OP1    KGA  44  
KGA  NP1    N7   N   0  1  N  N  N  56.272   8.234  -16.279    7.964   0.577  -1.310  NP1    KGA  45  
KGA  CP2    C20  C   0  1  N  N  N  56.096   8.535  -14.854    8.751   0.837  -2.518  CP2    KGA  46  
KGA  CP1    C21  C   0  1  N  N  N  54.626   8.763  -14.477    9.149   2.314  -2.560  CP1    KGA  47  
KGA  O      O17  O   0  1  N  N  N  54.458   8.932  -13.054   10.026   2.602  -1.468  O      KGA  48  
KGA  CS1    C22  C   0  1  N  N  N  54.608   7.924  -11.939   10.475   3.878  -1.359  CS1    KGA  49  
KGA  OS1    O18  O   0  1  N  N  N  54.596   6.685  -12.089   10.096   4.797  -2.249  OS1    KGA  50  
KGA  CS2    C23  C   0  1  N  N  N  54.797   8.474  -10.531   11.300   4.215  -0.357  CS2    KGA  51  
KGA  CS3    C24  C   0  1  N  N  N  55.480   7.756   -9.382   11.799   5.632  -0.236  CS3    KGA  52  
KGA  NS4    N8   N   1  1  N  N  N  54.358   9.617  -10.266   11.718   3.203   0.622  NS4    KGA  53  
KGA  OS5    O19  O  -1  1  N  N  N  53.686   9.705   -9.203   11.315   2.058   0.524  OS5    KGA  54  
KGA  OS4    O20  O  -1  1  N  N  N  54.589  10.582  -11.065   12.467   3.509   1.532  OS4    KGA  55  
KGA  H1     H1   H   0  1  N  N  N  48.336   7.467  -19.026   -9.041   5.529   2.798  H1     KGA  56  
KGA  H2     H2   H   0  1  N  N  N  52.002   7.750  -16.725   -4.624   7.637   0.823  H2     KGA  57  
KGA  H3     H3   H   0  1  N  N  N  53.083   6.875  -17.580   -5.797   8.518   1.642  H3     KGA  58  
KGA  H4     H4   H   0  1  N  N  N  53.650   7.247  -22.772   -3.993   3.022  -0.462  H4     KGA  59  
KGA  H5     H5   H   0  1  N  N  N  49.811   6.916  -23.266   -6.856   1.445   1.463  H5     KGA  60  
KGA  H6     H6   H   0  1  N  N  N  52.042   8.717  -24.254   -6.887   2.032  -1.551  H6     KGA  61  
KGA  H7     H7   H   0  1  N  N  N  50.280   9.748  -23.121   -8.745   2.708  -0.153  H7     KGA  62  
KGA  H8     H8   H   0  1  N  N  N  51.356   8.254  -26.482   -6.992  -0.272  -1.987  H8     KGA  63  
KGA  H9     H9   H   0  1  N  N  N  50.709   5.565  -26.177   -5.929  -1.101   0.602  H9     KGA  64  
KGA  H10    H10  H   0  1  N  N  N  53.275   5.220  -25.979   -5.214  -1.862  -1.699  H10    KGA  65  
KGA  H11    H11  H   0  1  N  N  N  52.763   6.305  -27.316   -4.491  -0.256  -1.957  H11    KGA  66  
KGA  H12    H12  H   0  1  N  N  N  47.079   7.266  -27.804  -10.679  -3.179  -0.604  H12    KGA  67  
KGA  H13    H13  H   0  1  N  N  N  49.601  10.047  -27.791  -10.472  -0.331  -1.950  H13    KGA  68  
KGA  H14    H14  H   0  1  N  N  N  54.619  10.279  -25.554   -1.325  -0.246  -1.838  H14    KGA  69  
KGA  H15    H15  H   0  1  N  N  N  58.526   7.020  -28.091   -0.984  -5.329   0.549  H15    KGA  70  
KGA  H16    H16  H   0  1  N  N  N  57.428   6.609  -24.421    2.069  -5.013   1.334  H16    KGA  71  
KGA  H17    H17  H   0  1  N  N  N  59.161   6.988  -24.704    2.889  -3.671   0.502  H17    KGA  72  
KGA  H18    H18  H   0  1  N  N  N  59.597   9.454  -22.065    2.028  -1.460   2.571  H18    KGA  73  
KGA  H19    H19  H   0  1  N  N  N  60.404   8.295  -23.175    3.525  -1.637   3.517  H19    KGA  74  
KGA  H20    H20  H   0  1  N  N  N  59.500   9.697  -23.842    3.586  -1.679   1.738  H20    KGA  75  
KGA  H21    H21  H   0  1  N  N  N  58.336   7.539  -20.990    1.755  -4.922   3.843  H21    KGA  76  
KGA  H22    H22  H   0  1  N  N  N  57.375   6.425  -22.020    2.241  -3.454   4.725  H22    KGA  77  
KGA  H23    H23  H   0  1  N  N  N  59.169   6.399  -22.100    0.869  -3.398   3.593  H23    KGA  78  
KGA  H24    H24  H   0  1  N  N  N  57.151   9.907  -23.524    4.620  -3.750   3.766  H24    KGA  79  
KGA  H25    H25  H   0  1  N  N  N  55.090   8.851  -23.188    3.536  -5.989   2.269  H25    KGA  80  
KGA  H26    H26  H   0  1  N  N  N  55.269   8.201  -21.218    5.318  -1.946   2.052  H26    KGA  81  
KGA  H27    H27  H   0  1  N  N  N  55.621  10.222  -19.243    7.191  -3.026   0.235  H27    KGA  82  
KGA  H28    H28  H   0  1  N  N  N  54.868   8.613  -18.977    5.698  -2.648  -0.657  H28    KGA  83  
KGA  H29    H29  H   0  1  N  N  N  57.085   7.604  -18.626    5.794  -0.313   0.170  H29    KGA  84  
KGA  H30    H30  H   0  1  N  N  N  57.878   9.179  -18.972    7.287  -0.690   1.062  H30    KGA  85  
KGA  H31    H31  H   0  1  N  N  N  56.030   7.322  -16.610    7.776   1.299  -0.690  H31    KGA  86  
KGA  H32    H32  H   0  1  N  N  N  56.484   7.691  -14.265    9.649   0.219  -2.506  H32    KGA  87  
KGA  H33    H33  H   0  1  N  N  N  56.667   9.444  -14.613    8.156   0.596  -3.399  H33    KGA  88  
KGA  H34    H34  H   0  1  N  N  N  54.263   9.667  -14.988    9.658   2.526  -3.500  H34    KGA  89  
KGA  H35    H35  H   0  1  N  N  N  54.036   7.895  -14.805    8.256   2.933  -2.482  H35    KGA  90  
KGA  H37    H37  H   0  1  N  N  N  55.467   8.398   -8.489   11.110   6.208   0.381  H37    KGA  91  
KGA  H38    H38  H   0  1  N  N  N  54.947   6.818   -9.167   12.787   5.631   0.226  H38    KGA  92  
KGA  H39    H39  H   0  1  N  N  N  56.521   7.531   -9.657   11.862   6.081  -1.227  H39    KGA  93  
#   #
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
KGA  O31    P3     DOUB  N  N   1  
KGA  O21    P2     DOUB  N  N   2  
KGA  O12    P1     DOUB  N  N   3  
KGA  O22    P2     SING  N  N   4  
KGA  P3     O33    SING  N  N   5  
KGA  P3     O32    SING  N  N   6  
KGA  P3     "O3'"  SING  N  N   7  
KGA  P2     O6     SING  N  N   8  
KGA  P2     O7     SING  N  N   9  
KGA  O6     P1     SING  N  N  10  
KGA  P1     "O5'"  SING  N  N  11  
KGA  P1     O11    SING  N  N  12  
KGA  "C5'"  "C4'"  SING  N  N  13  
KGA  "C5'"  "O5'"  SING  N  N  14  
KGA  "O3'"  "C3'"  SING  N  N  15  
KGA  "C3'"  "C4'"  SING  N  N  16  
KGA  "C3'"  "C2'"  SING  N  N  17  
KGA  "C4'"  "O4'"  SING  N  N  18  
KGA  O7     CPB    SING  N  N  19  
KGA  CPB    CPA    SING  N  N  20  
KGA  "C2'"  "O2'"  SING  N  N  21  
KGA  "C2'"  "C1'"  SING  N  N  22  
KGA  "O4'"  "C1'"  SING  N  N  23  
KGA  "C1'"  N9     SING  N  N  24  
KGA  OP3    CP7    SING  N  N  25  
KGA  CPA    CP9    SING  N  N  26  
KGA  CPA    CP7    SING  N  N  27  
KGA  CPA    CP8    SING  N  N  28  
KGA  CP7    CP6    SING  N  N  29  
KGA  N9     C8     SING  Y  N  30  
KGA  N9     C4     SING  Y  N  31  
KGA  C8     N7     DOUB  Y  N  32  
KGA  CP6    OP2    DOUB  N  N  33  
KGA  CP6    NP2    SING  N  N  34  
KGA  C4     N3     DOUB  Y  N  35  
KGA  C4     C5     SING  Y  N  36  
KGA  NP2    CP5    SING  N  N  37  
KGA  N7     C5     SING  Y  N  38  
KGA  N3     C2     SING  Y  N  39  
KGA  C5     C6     DOUB  Y  N  40  
KGA  CP5    CP4    SING  N  N  41  
KGA  C2     N1     DOUB  Y  N  42  
KGA  C6     N1     SING  Y  N  43  
KGA  C6     N6     SING  N  N  44  
KGA  CP4    CP3    SING  N  N  45  
KGA  CP3    OP1    DOUB  N  N  46  
KGA  CP3    NP1    SING  N  N  47  
KGA  NP1    CP2    SING  N  N  48  
KGA  CP2    CP1    SING  N  N  49  
KGA  CP1    O      SING  N  N  50  
KGA  O      CS1    SING  N  N  51  
KGA  OS1    CS1    DOUB  N  N  52  
KGA  CS1    CS2    SING  N  N  53  
KGA  OS4    NS4    SING  N  N  54  
KGA  CS2    NS4    DOUB  N  N  55  
KGA  CS2    CS3    SING  N  N  56  
KGA  NS4    OS5    SING  N  N  57  
KGA  C2     H1     SING  N  N  58  
KGA  N6     H2     SING  N  N  59  
KGA  N6     H3     SING  N  N  60  
KGA  C8     H4     SING  N  N  61  
KGA  "C1'"  H5     SING  N  N  62  
KGA  "C2'"  H6     SING  N  N  63  
KGA  "O2'"  H7     SING  N  N  64  
KGA  "C3'"  H8     SING  N  N  65  
KGA  "C4'"  H9     SING  N  N  66  
KGA  "C5'"  H10    SING  N  N  67  
KGA  "C5'"  H11    SING  N  N  68  
KGA  O33    H12    SING  N  N  69  
KGA  O32    H13    SING  N  N  70  
KGA  O11    H14    SING  N  N  71  
KGA  O22    H15    SING  N  N  72  
KGA  CPB    H16    SING  N  N  73  
KGA  CPB    H17    SING  N  N  74  
KGA  CP9    H18    SING  N  N  75  
KGA  CP9    H19    SING  N  N  76  
KGA  CP9    H20    SING  N  N  77  
KGA  CP8    H21    SING  N  N  78  
KGA  CP8    H22    SING  N  N  79  
KGA  CP8    H23    SING  N  N  80  
KGA  CP7    H24    SING  N  N  81  
KGA  OP3    H25    SING  N  N  82  
KGA  NP2    H26    SING  N  N  83  
KGA  CP5    H27    SING  N  N  84  
KGA  CP5    H28    SING  N  N  85  
KGA  CP4    H29    SING  N  N  86  
KGA  CP4    H30    SING  N  N  87  
KGA  NP1    H31    SING  N  N  88  
KGA  CP2    H32    SING  N  N  89  
KGA  CP2    H33    SING  N  N  90  
KGA  CP1    H34    SING  N  N  91  
KGA  CP1    H35    SING  N  N  92  
KGA  CS3    H37    SING  N  N  93  
KGA  CS3    H38    SING  N  N  94  
KGA  CS3    H39    SING  N  N  95  
#   #
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
KGA  SMILES            ACDLabs               12.01  "n1cnc2c(c1N)ncn2C3C(O)C(C(O3)COP(O)(=O)OP(OCC(C)(C(C(=O)NCCC(=O)NCCOC(\C(=[N+](\[O-])[O-])C)=O)O)C)(=O)O)OP(=O)(O)O"  
KGA  InChI             InChI                 1.03   "InChI=1S/C24H38N8O20P3/c1-12(32(38)39)23(37)47-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-49-55(45,46)52-54(43,44)48-8-13-17(51-53(40,41)42)16(34)22(50-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-11,13,16-18,22,34-35H,4-9H2,1-3H3,(H8-,25,26,27,28,29,33,36,37,38,39,40,41,42,43,44,45,46)/q-1/t13-,16-,17-,18+,22-/m1/s1"  
KGA  InChIKey          InChI                 1.03   JOSUZLPXQGIVES-ZSJPKINUSA-N  
KGA  SMILES_CANONICAL  CACTVS                3.385  "CC(C(=O)OCCNC(=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)=[N+]([O-])[O-]"  
KGA  SMILES            CACTVS                3.385  "CC(C(=O)OCCNC(=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)=[N+]([O-])[O-]"  
KGA  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(=[N+]([O-])[O-])C(=O)OCCNC(=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"  
KGA  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(=[N+]([O-])[O-])C(=O)OCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(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
KGA  "SYSTEMATIC NAME"  ACDLabs               12.01  "[(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-20-(dioxido-lambda~5~-azanylidene)-3,5,9-trihydroxy-8,8,20-trimethyl-3,5-dioxido-10,14,19-trioxo-2,4,6,18-tetraoxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaicos-1-yl]oxidanide (non-preferred name)"  
KGA  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "[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]ethoxy]-1-oxidanylidene-propan-2-ylidene]-bis(oxidanidyl)azanium"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
KGA  "Create component"      2018-12-03  RCSB  
KGA  "Other modification"    2019-02-21  RCSB  
KGA  "Modify name"           2019-02-25  RCSB  
KGA  "Modify synonyms"       2019-02-25  RCSB  
KGA  "Modify formal charge"  2019-03-07  RCSB  
KGA  "Initial release"       2019-04-10  RCSB  
KGA  "Modify synonyms"       2021-03-13  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     KGA
_pdbx_chem_comp_synonyms.name        "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]ethyl 2-nitropropanoate"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
##
