data_A02
#

_chem_comp.id                                   A02
_chem_comp.name                                 "(10R,20R,23R)-10-(4-aminobutyl)-1-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-20,23-bis(3-carbamimidamidopropyl)-1,8,11,18,21-pentaoxo-2,9,12,19,22-pentaazatetracosan-24-amide"
_chem_comp.type                                 peptide-like
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C40 H70 N18 O9"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ARC-1012
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2010-05-27
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       947.099
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    A02
_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       3AG9
_chem_comp.pdbx_subcomponent_list               "44A ACA DLY ACA DAR DAR NH2"
_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
A02  N1    N1    N  0  1  Y  N  N   8.133   4.103  17.198  -20.116  -2.086   0.427  N1    44A    1  
A02  C2    C2    C  0  1  Y  N  N   7.326   4.763  16.356  -19.373  -1.752   1.466  C2    44A    2  
A02  N3    N3    N  0  1  Y  N  N   7.733   5.107  15.141  -18.108  -1.408   1.348  N3    44A    3  
A02  C4    C4    C  0  1  Y  N  N   8.969   4.792  14.723  -17.521  -1.384   0.156  C4    44A    4  
A02  C5    C5    C  0  1  Y  N  N   9.831   4.117  15.577  -18.270  -1.731  -0.982  C5    44A    5  
A02  C6    C6    C  0  1  Y  N  N   9.385   3.773  16.842  -19.616  -2.091  -0.804  C6    44A    6  
A02  N6    N6    N  0  1  N  N  N  10.190   3.130  17.681  -20.403  -2.443  -1.887  N6    44A    7  
A02  N7    N7    N  0  1  Y  N  N  10.987   3.930  14.943  -17.445  -1.624  -2.051  N7    44A    8  
A02  C8    C8    C  0  1  Y  N  N  10.847   4.467  13.726  -16.266  -1.243  -1.652  C8    44A    9  
A02  N9    N9    N  0  1  Y  N  N   9.626   5.008  13.588  -16.262  -1.081  -0.299  N9    44A   10  
A02  OAL   OAL   O  0  1  N  N  N  11.519   4.303  10.537  -11.962   0.457  -1.660  OAL   44A   11  
A02  OAN   OAN   O  0  1  N  N  N   8.391   7.599  10.228  -12.283  -1.475   2.281  OAN   44A   12  
A02  OAO   OAO   O  0  1  N  N  N   9.735   8.068  12.479  -14.719  -2.215   2.364  OAO   44A   13  
A02  OBV   OBV   O  0  1  N  N  N   8.910   4.817  11.234  -14.174   0.079  -0.279  OBV   44A   14  
A02  CCC   CCC   C  0  1  N  N  N  10.826   4.824   9.651  -11.767   0.282  -0.475  CCC   44A   15  
A02  CCK   CCK   C  0  1  N  N  S   9.651   6.915  10.373  -12.861  -1.444   0.974  CCK   44A   16  
A02  CCL   CCL   C  0  1  N  N  R  10.024   6.832  11.842  -14.339  -1.893   1.024  CCL   44A   17  
A02  CCM   CCM   C  0  1  N  N  S   9.464   5.438  10.026  -12.927   0.006   0.446  CCM   44A   18  
A02  CCN   CCN   C  0  1  N  N  R   9.081   5.728  12.359  -15.122  -0.661   0.521  CCN   44A   19  
A02  CBZ   C1    C  0  1  N  N  N  16.325   1.585   5.822   -3.147   1.181  -0.349  C1    ACA   20  
A02  OAI   O1    O  0  1  N  N  N  15.948   1.304   4.678   -3.173   0.980   0.847  O1    ACA   21  
A02  CBG   C21   C  0  1  N  N  N  15.784   0.810   7.041   -4.429   1.175  -1.142  C2    ACA   22  
A02  CAX   C3    C  0  1  N  N  N  14.284   1.079   7.273   -5.606   0.895  -0.206  C3    ACA   23  
A02  CAU   C41   C  0  1  N  N  N  13.976   2.580   7.234   -6.907   0.889  -1.011  C4    ACA   24  
A02  CAW   C51   C  0  1  N  N  N  12.593   2.919   7.797   -8.085   0.609  -0.075  C5    ACA   25  
A02  CBD   C61   C  0  1  N  N  N  12.469   4.444   7.827   -9.386   0.603  -0.880  C6    ACA   26  
A02  NBR   N61   N  0  1  N  N  N  11.175   4.898   8.366  -10.513   0.335   0.016  N6    ACA   27  
A02  NBS   N     N  0  1  N  N  N  17.172   2.585   6.114   -1.972   1.408  -0.969  N     DLY   28  
A02  CCI   CA    C  0  1  N  N  R  17.788   3.424   5.054   -0.726   1.414  -0.198  CA    DLY   29  
A02  CCB   C     C  0  1  N  N  N  16.723   4.327   4.385    0.428   1.075  -1.106  C     DLY   30  
A02  OAK   O     O  0  1  N  N  N  15.731   4.685   5.008    0.229   0.851  -2.282  O     DLY   31  
A02  CBJ   CB    C  0  1  N  N  N  19.006   4.214   5.584   -0.508   2.801   0.408  CB    DLY   32  
A02  CAZ   CG    C  0  1  N  N  N  18.676   5.354   6.553   -1.614   3.094   1.424  CG    DLY   33  
A02  CAS   CD    C  0  1  N  N  N  19.963   6.110   6.945   -1.395   4.481   2.030  CD    DLY   34  
A02  CAR   CE    C  0  1  N  N  N  19.814   6.785   8.317   -2.501   4.774   3.047  CE    DLY   35  
A02  NAC   NZ    N  0  1  N  N  N  20.210   8.202   8.227   -2.291   6.106   3.629  NZ    DLY   36  
A02  CCA   C11   C  0  1  N  N  N  16.333  11.155   1.408    9.029   0.020  -0.937  C1    ACA   37  
A02  OAJ   O11   O  0  1  N  N  N  17.531  11.424   1.274    9.008   0.274   0.249  O1    ACA   38  
A02  CBH   C22   C  0  1  N  N  N  15.639  10.158   0.465    7.748   0.015  -1.729  C2    ACA   39  
A02  CAY   C31   C  0  1  N  N  N  16.353   8.796   0.452    6.576   0.359  -0.807  C3    ACA   40  
A02  CAT   C42   C  0  1  N  N  N  15.632   7.769   1.331    5.275   0.353  -1.612  C4    ACA   41  
A02  CAV   C52   C  0  1  N  N  N  16.619   6.880   2.097    4.103   0.697  -0.690  C5    ACA   42  
A02  CBC   C62   C  0  1  N  N  N  16.023   5.486   2.323    2.802   0.691  -1.495  C6    ACA   43  
A02  NBQ   N62   N  0  1  N  N  N  16.952   4.645   3.112    1.681   1.021  -0.613  N6    ACA   44  
A02  NBT   N2    N  0  1  N  N  N  15.541  11.690   2.345   10.199  -0.257  -1.545  N     DAR   45  
A02  CCJ   CA1   C  0  1  N  N  R  16.022  12.668   3.352   11.445  -0.252  -0.774  CA    DAR   46  
A02  CBK   CB1   C  0  1  N  N  N  14.985  12.864   4.490   11.991   1.175  -0.698  CB    DAR   47  
A02  CBB   CG1   C  0  1  N  N  N  13.528  12.591   4.078   11.020   2.051   0.096  CG    DAR   48  
A02  CBF   CD1   C  0  1  N  N  N  12.921  13.754   3.277   11.567   3.478   0.172  CD    DAR   49  
A02  NBP   NE    N  0  1  N  N  N  12.756  13.316   1.878   10.637   4.317   0.933  NE    DAR   50  
A02  CBX   CZ    C  0  1  N  N  N  12.438  14.136   0.867   10.919   5.648   1.134  CZ    DAR   51  
A02  NAB   NH1   N  0  1  N  N  N  12.255  15.444   1.040   10.046   6.435   1.848  NH1   DAR   52  
A02  NAE   NH2   N  0  1  N  N  N  12.312  13.620  -0.352   12.013   6.163   0.648  NH2   DAR   53  
A02  CCD   C7    C  0  1  N  N  N  16.370  14.016   2.675   12.457  -1.141  -1.449  C     DAR   54  
A02  OAM   O2    O  0  1  N  N  N  16.280  14.154   1.455   12.166  -1.723  -2.473  O     DAR   55  
A02  N     N4    N  0  1  N  N  N  16.769  14.985   3.502   13.685  -1.291  -0.915  N     DAR   56  
A02  CA    CA2   C  0  1  N  N  R  17.148  16.341   3.046   14.669  -2.156  -1.571  CA    DAR   57  
A02  CB    CB2   C  0  1  N  N  N  17.841  17.095   4.188   15.681  -2.654  -0.536  CB    DAR   58  
A02  CG    CG2   C  0  1  N  N  N  17.088  16.925   5.509   14.971  -3.548   0.482  CG    DAR   59  
A02  CD    CD2   C  0  1  N  N  N  18.052  16.745   6.677   15.982  -4.046   1.517  CD    DAR   60  
A02  NE    NE1   N  0  1  N  N  N  18.343  18.071   7.213   15.302  -4.902   2.492  NE    DAR   61  
A02  CZ    CZ1   C  0  1  N  N  N  17.812  18.584   8.322   16.014  -5.469   3.523  CZ    DAR   62  
A02  NH1   NH11  N  0  1  N  N  N  16.967  17.909   9.101   15.375  -6.272   4.438  NH1   DAR   63  
A02  NH2   NH21  N  0  1  N  N  N  18.178  19.816   8.648   17.293  -5.244   3.633  NH2   DAR   64  
A02  C     C9    C  0  1  N  N  N  15.917  17.140   2.560   15.388  -1.377  -2.642  C     DAR   65  
A02  O     O3    O  0  1  N  N  N  14.818  17.037   3.109   15.106  -0.214  -2.838  O     DAR   66  
A02  NAF   N5    N  0  1  N  N  N  16.150  17.951   1.530   16.344  -1.973  -3.382  N     NH2   67  
A02  H2    H2    H  0  1  N  N  N   6.326   5.020  16.672  -19.819  -1.761   2.449  H2    44A   68  
A02  H1N6  HN6   H  0  0  N  N  N   9.710   2.964  18.543  -21.332  -2.690  -1.752  HN6   44A   69  
A02  H2N6  HN6A  H  0  0  N  N  N  10.463   2.257  17.278  -20.027  -2.443  -2.781  HN6A  44A   70  
A02  H8    H8    H  0  1  N  N  N  11.610   4.466  12.961  -15.416  -1.080  -2.298  H8    44A   71  
A02  HOAN  HOAN  H  0  0  N  N  N   8.161   7.649   9.308  -11.356  -1.203   2.308  HOAN  44A   72  
A02  HOAO  HOAO  H  0  0  N  N  N   9.969   8.014  13.398  -14.215  -2.944   2.751  HOAO  44A   73  
A02  HCK   HCK   H  0  1  N  N  N  10.383   7.448   9.749  -12.293  -2.076   0.292  HCK   44A   74  
A02  HCL   HCL   H  0  1  N  N  N  11.088   6.623  12.026  -14.501  -2.747   0.366  HCL   44A   75  
A02  HCM   HCM   H  0  1  N  N  N   8.794   5.284   9.167  -12.929   0.714   1.275  HCM   44A   76  
A02  HCN   HCN   H  0  1  N  N  N   8.125   6.155  12.697  -15.463  -0.056   1.361  HCN   44A   77  
A02  H1BG  H21   H  0  0  N  N  N  15.926  -0.267   6.865   -4.566   2.146  -1.618  H21   ACA   78  
A02  H2BG  H22   H  0  0  N  N  N  16.341   1.126   7.935   -4.380   0.400  -1.906  H22   ACA   79  
A02  H1AX  H31   H  0  0  N  N  N  13.706   0.576   6.484   -5.469  -0.076   0.270  H31   ACA   80  
A02  H2AX  H32   H  0  0  N  N  N  14.000   0.683   8.259   -5.655   1.670   0.558  H32   ACA   81  
A02  H1AU  H41   H  0  0  N  N  N  14.733   3.105   7.836   -7.044   1.860  -1.487  H41   ACA   82  
A02  H2AU  H42   H  0  0  N  N  N  14.015   2.914   6.187   -6.858   0.114  -1.776  H42   ACA   83  
A02  H1AW  H51   H  0  0  N  N  N  11.808   2.488   7.158   -7.948  -0.362   0.401  H51   ACA   84  
A02  H2AW  H52   H  0  0  N  N  N  12.487   2.511   8.813   -8.134   1.384   0.689  H52   ACA   85  
A02  H1BD  H61   H  0  0  N  N  N  13.271   4.845   8.464   -9.523   1.574  -1.356  H61   ACA   86  
A02  H2BD  H62   H  0  0  N  N  N  12.569   4.821   6.798   -9.337  -0.172  -1.645  H62   ACA   87  
A02  HNBR  HN61  H  0  0  N  N  N  10.514   5.288   7.725  -10.357   0.195   0.963  HN61  ACA   88  
A02  HNBS  H     H  0  0  N  N  N  17.394   2.770   7.071   -1.952   1.569  -1.926  H     DLY   89  
A02  HCI   HA    H  0  1  N  N  N  18.182   2.760   4.271   -0.790   0.674   0.600  HA    DLY   90  
A02  H1BJ  HB2   H  0  0  N  N  N  19.656   3.504   6.116    0.461   2.831   0.907  HB2   DLY   91  
A02  H2BJ  HB3   H  0  0  N  N  N  19.520   4.654   4.716   -0.533   3.551  -0.382  HB3   DLY   92  
A02  H1AZ  HG2   H  0  0  N  N  N  17.979   6.053   6.067   -2.582   3.064   0.925  HG2   DLY   93  
A02  H2AZ  HG3   H  0  0  N  N  N  18.211   4.937   7.458   -1.588   2.344   2.215  HG3   DLY   94  
A02  H1AS  HD2   H  0  0  N  N  N  20.797   5.395   6.988   -0.426   4.511   2.529  HD2   DLY   95  
A02  H2AS  HD3   H  0  0  N  N  N  20.168   6.882   6.188   -1.420   5.231   1.240  HD3   DLY   96  
A02  H1AR  HE2   H  0  0  N  N  N  18.765   6.721   8.642   -3.470   4.744   2.548  HE2   DLY   97  
A02  H2AR  HE3   H  0  0  N  N  N  20.459   6.273   9.046   -2.476   4.024   3.837  HE3   DLY   98  
A02  H1AC  HZ1   H  0  0  N  N  N  20.110   8.634   9.123   -3.009   6.323   4.304  HZ1   DLY   99  
A02  H2AC  HZ2   H  0  0  N  N  N  21.163   8.263   7.932   -1.373   6.180   4.041  HZ2   DLY  100  
A02  H1BH  H211  H  0  0  N  N  N  14.604  10.011   0.806    7.811   0.754  -2.528  H21   ACA  101  
A02  H2BH  H221  H  0  0  N  N  N  15.648  10.571  -0.554    7.592  -0.974  -2.161  H22   ACA  102  
A02  H1AY  H311  H  0  0  N  N  N  16.378   8.420  -0.582    6.513  -0.381  -0.009  H31   ACA  103  
A02  H2AY  H321  H  0  0  N  N  N  17.376   8.930   0.833    6.732   1.347  -0.375  H32   ACA  104  
A02  H1AT  H411  H  0  0  N  N  N  15.004   8.306   2.057    5.338   1.092  -2.411  H41   ACA  105  
A02  H2AT  H421  H  0  0  N  N  N  15.009   7.130   0.688    5.119  -0.636  -2.044  H42   ACA  106  
A02  H1AV  H511  H  0  0  N  N  N  17.546   6.785   1.513    4.040  -0.043   0.108  H51   ACA  107  
A02  H2AV  H521  H  0  0  N  N  N  16.837   7.341   3.072    4.259   1.686  -0.258  H52   ACA  108  
A02  H1BC  H611  H  0  0  N  N  N  15.074   5.585   2.870    2.866   1.431  -2.294  H61   ACA  109  
A02  H2BC  H621  H  0  0  N  N  N  15.844   5.008   1.348    2.647  -0.297  -1.927  H62   ACA  110  
A02  HNBQ  HN62  H  0  0  N  N  N  17.783   4.303   2.673    1.839   1.200   0.327  HN61  ACA  111  
A02  HNBT  H1    H  0  0  N  N  N  14.579  11.418   2.368   10.217  -0.460  -2.493  H     DAR  112  
A02  HCJ   HA1   H  0  1  N  N  N  16.938  12.265   3.809   11.251  -0.621   0.233  HA    DAR  113  
A02  H1BK  HB21  H  0  0  N  N  N  15.241  12.169   5.303   12.962   1.167  -0.202  HB2   DAR  114  
A02  H2BK  HB31  H  0  0  N  N  N  15.049  13.909   4.828   12.102   1.577  -1.706  HB3   DAR  115  
A02  H1BB  HG21  H  0  0  N  N  N  13.505  11.686   3.453   10.050   2.060  -0.400  HG2   DAR  116  
A02  H2BB  HG31  H  0  0  N  N  N  12.929  12.443   4.989   10.910   1.650   1.104  HG3   DAR  117  
A02  H1BF  HD21  H  0  0  N  N  N  11.944  14.030   3.700   12.537   3.470   0.668  HD2   DAR  118  
A02  H2BF  HD31  H  0  0  N  N  N  13.590  14.626   3.319   11.677   3.880  -0.835  HD3   DAR  119  
A02  HNBP  HE    H  0  0  N  N  N  12.890  12.347   1.671    9.823   3.934   1.294  HE    DAR  120  
A02  H1AB  HH11  H  0  0  N  N  N  12.026  16.024   0.259    9.232   6.052   2.209  HH11  DAR  121  
A02  H2AB  HH12  H  0  0  N  N  N  12.347  15.845   1.951   10.245   7.374   1.990  HH12  DAR  122  
A02  H1AE  HH21  H  0  0  N  N  N  12.082  14.316  -1.032   12.212   7.102   0.790  HH21  DAR  123  
A02  HN    H3    H  0  1  N  N  N  16.814  14.784   4.481   13.918  -0.826  -0.096  H     DAR  124  
A02  HA    HA2   H  0  1  N  N  N  17.839  16.235   2.197   14.160  -3.009  -2.021  HA    DAR  125  
A02  H1B   HB22  H  0  1  N  N  N  18.860  16.699   4.307   16.462  -3.224  -1.038  HB2   DAR  126  
A02  H2B   HB32  H  0  1  N  N  N  17.878  18.165   3.936   16.125  -1.801  -0.023  HB3   DAR  127  
A02  H1G   HG22  H  0  1  N  N  N  16.476  17.822   5.688   14.189  -2.978   0.984  HG2   DAR  128  
A02  H2G   HG32  H  0  1  N  N  N  16.444  16.036   5.439   14.526  -4.401  -0.031  HG3   DAR  129  
A02  H1D   HD22  H  0  1  N  N  N  17.593  16.115   7.453   16.764  -4.616   1.015  HD2   DAR  130  
A02  H2D   HD32  H  0  1  N  N  N  18.979  16.264   6.332   16.427  -3.193   2.030  HD3   DAR  131  
A02  HNE   HE1   H  0  1  N  N  N  18.992  18.639   6.708   14.350  -5.069   2.410  HE    DAR  132  
A02  H1H1  HH13  H  0  0  N  N  N  16.608  18.332   9.933   14.424  -6.439   4.356  HH11  DAR  133  
A02  H2H1  HH14  H  0  0  N  N  N  16.692  16.980   8.853   15.877  -6.672   5.166  HH12  DAR  134  
A02  H1H2  HH23  H  0  0  N  N  N  17.750  20.121   9.499   17.795  -5.644   4.360  HH21  DAR  135  
A02  H1AF  HN1   H  0  0  N  N  N  15.412  18.517   1.163   16.569  -2.904  -3.225  HN1   NH2  136  
A02  H2AF  HN2   H  0  0  N  N  N  17.063  17.994   1.124   16.807  -1.472  -4.071  HN2   NH2  137  
#   #
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
A02  N1   C2    DOUB  Y  N    1  
A02  N1   C6    SING  Y  N    2  
A02  C2   N3    SING  Y  N    3  
A02  C2   H2    SING  N  N    4  
A02  N3   C4    DOUB  Y  N    5  
A02  C4   C5    SING  Y  N    6  
A02  C4   N9    SING  Y  N    7  
A02  C5   C6    DOUB  Y  N    8  
A02  C5   N7    SING  Y  N    9  
A02  C6   N6    SING  N  N   10  
A02  N6   H1N6  SING  N  N   11  
A02  N6   H2N6  SING  N  N   12  
A02  N7   C8    DOUB  Y  N   13  
A02  C8   N9    SING  Y  N   14  
A02  C8   H8    SING  N  N   15  
A02  N9   CCN   SING  N  N   16  
A02  OAL  CCC   DOUB  N  N   17  
A02  OAN  CCK   SING  N  N   18  
A02  OAN  HOAN  SING  N  N   19  
A02  OAO  CCL   SING  N  N   20  
A02  OAO  HOAO  SING  N  N   21  
A02  OBV  CCM   SING  N  N   22  
A02  OBV  CCN   SING  N  N   23  
A02  CCC  CCM   SING  N  N   24  
A02  CCK  CCL   SING  N  N   25  
A02  CCK  CCM   SING  N  N   26  
A02  CCK  HCK   SING  N  N   27  
A02  CCL  CCN   SING  N  N   28  
A02  CCL  HCL   SING  N  N   29  
A02  CCM  HCM   SING  N  N   30  
A02  CCN  HCN   SING  N  N   31  
A02  CBZ  OAI   DOUB  N  N   32  
A02  CBZ  CBG   SING  N  N   33  
A02  CBG  CAX   SING  N  N   34  
A02  CBG  H1BG  SING  N  N   35  
A02  CBG  H2BG  SING  N  N   36  
A02  CAX  CAU   SING  N  N   37  
A02  CAX  H1AX  SING  N  N   38  
A02  CAX  H2AX  SING  N  N   39  
A02  CAU  CAW   SING  N  N   40  
A02  CAU  H1AU  SING  N  N   41  
A02  CAU  H2AU  SING  N  N   42  
A02  CAW  CBD   SING  N  N   43  
A02  CAW  H1AW  SING  N  N   44  
A02  CAW  H2AW  SING  N  N   45  
A02  CBD  NBR   SING  N  N   46  
A02  CBD  H1BD  SING  N  N   47  
A02  CBD  H2BD  SING  N  N   48  
A02  NBR  HNBR  SING  N  N   49  
A02  NBS  CCI   SING  N  N   50  
A02  NBS  HNBS  SING  N  N   51  
A02  CCI  CCB   SING  N  N   52  
A02  CCI  CBJ   SING  N  N   53  
A02  CCI  HCI   SING  N  N   54  
A02  CCB  OAK   DOUB  N  N   55  
A02  CBJ  CAZ   SING  N  N   56  
A02  CBJ  H1BJ  SING  N  N   57  
A02  CBJ  H2BJ  SING  N  N   58  
A02  CAZ  CAS   SING  N  N   59  
A02  CAZ  H1AZ  SING  N  N   60  
A02  CAZ  H2AZ  SING  N  N   61  
A02  CAS  CAR   SING  N  N   62  
A02  CAS  H1AS  SING  N  N   63  
A02  CAS  H2AS  SING  N  N   64  
A02  CAR  NAC   SING  N  N   65  
A02  CAR  H1AR  SING  N  N   66  
A02  CAR  H2AR  SING  N  N   67  
A02  NAC  H1AC  SING  N  N   68  
A02  NAC  H2AC  SING  N  N   69  
A02  CCA  OAJ   DOUB  N  N   70  
A02  CCA  CBH   SING  N  N   71  
A02  CBH  CAY   SING  N  N   72  
A02  CBH  H1BH  SING  N  N   73  
A02  CBH  H2BH  SING  N  N   74  
A02  CAY  CAT   SING  N  N   75  
A02  CAY  H1AY  SING  N  N   76  
A02  CAY  H2AY  SING  N  N   77  
A02  CAT  CAV   SING  N  N   78  
A02  CAT  H1AT  SING  N  N   79  
A02  CAT  H2AT  SING  N  N   80  
A02  CAV  CBC   SING  N  N   81  
A02  CAV  H1AV  SING  N  N   82  
A02  CAV  H2AV  SING  N  N   83  
A02  CBC  NBQ   SING  N  N   84  
A02  CBC  H1BC  SING  N  N   85  
A02  CBC  H2BC  SING  N  N   86  
A02  NBQ  HNBQ  SING  N  N   87  
A02  NBT  CCJ   SING  N  N   88  
A02  NBT  HNBT  SING  N  N   89  
A02  CCJ  CBK   SING  N  N   90  
A02  CCJ  CCD   SING  N  N   91  
A02  CCJ  HCJ   SING  N  N   92  
A02  CBK  CBB   SING  N  N   93  
A02  CBK  H1BK  SING  N  N   94  
A02  CBK  H2BK  SING  N  N   95  
A02  CBB  CBF   SING  N  N   96  
A02  CBB  H1BB  SING  N  N   97  
A02  CBB  H2BB  SING  N  N   98  
A02  CBF  NBP   SING  N  N   99  
A02  CBF  H1BF  SING  N  N  100  
A02  CBF  H2BF  SING  N  N  101  
A02  NBP  CBX   SING  N  N  102  
A02  NBP  HNBP  SING  N  N  103  
A02  CBX  NAB   SING  N  N  104  
A02  CBX  NAE   DOUB  N  N  105  
A02  NAB  H1AB  SING  N  N  106  
A02  NAB  H2AB  SING  N  N  107  
A02  NAE  H1AE  SING  N  N  108  
A02  CCD  OAM   DOUB  N  N  109  
A02  N    CA    SING  N  N  110  
A02  N    HN    SING  N  N  111  
A02  CA   CB    SING  N  N  112  
A02  CA   C     SING  N  N  113  
A02  CA   HA    SING  N  N  114  
A02  CB   CG    SING  N  N  115  
A02  CB   H1B   SING  N  N  116  
A02  CB   H2B   SING  N  N  117  
A02  CG   CD    SING  N  N  118  
A02  CG   H1G   SING  N  N  119  
A02  CG   H2G   SING  N  N  120  
A02  CD   NE    SING  N  N  121  
A02  CD   H1D   SING  N  N  122  
A02  CD   H2D   SING  N  N  123  
A02  NE   CZ    SING  N  N  124  
A02  NE   HNE   SING  N  N  125  
A02  CZ   NH1   SING  N  N  126  
A02  CZ   NH2   DOUB  N  N  127  
A02  NH1  H1H1  SING  N  N  128  
A02  NH1  H2H1  SING  N  N  129  
A02  NH2  H1H2  SING  N  N  130  
A02  C    O     DOUB  N  N  131  
A02  NAF  H1AF  SING  N  N  132  
A02  NAF  H2AF  SING  N  N  133  
A02  CCC  NBR   SING  N  N  134  
A02  CBZ  NBS   SING  N  N  135  
A02  CCB  NBQ   SING  N  N  136  
A02  CCA  NBT   SING  N  N  137  
A02  CCD  N     SING  N  N  138  
A02  C    NAF   SING  N  N  139  
#   #
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
A02  SMILES            ACDLabs               12.01  "O=C(N)C(NC(=O)C(NC(=O)CCCCCNC(=O)C(NC(=O)CCCCCNC(=O)C3OC(n2cnc1c(ncnc12)N)C(O)C3O)CCCCN)CCCNC(=[N@H])N)CCCNC(=[N@H])N"  
A02  SMILES_CANONICAL  CACTVS                3.370  "NCCCC[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(=O)NCCCCCC(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(N)=O"  
A02  SMILES            CACTVS                3.370  "NCCCC[CH](NC(=O)CCCCCNC(=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(=O)NCCCCCC(=O)N[CH](CCCNC(N)=N)C(=O)N[CH](CCCNC(N)=N)C(N)=O"  
A02  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  "[H]/N=C(\N)/NCCC[C@H](C(=O)N)NC(=O)[C@@H](CCCN/C(=N/[H])/N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCCCCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O"  
A02  SMILES            "OpenEye OEToolkits"  1.7.0  "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C(=O)NCCCCCC(=O)NC(CCCCN)C(=O)NCCCCCC(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N)O)O)N"  
A02  InChI             InChI                 1.03   "InChI=1S/C40H70N18O9/c41-16-6-5-11-24(55-26(59)14-4-2-8-18-49-37(66)31-29(61)30(62)38(67-31)58-22-54-28-32(42)52-21-53-34(28)58)35(64)48-17-7-1-3-15-27(60)56-25(13-10-20-51-40(46)47)36(65)57-23(33(43)63)12-9-19-50-39(44)45/h21-25,29-31,38,61-62H,1-20,41H2,(H2,43,63)(H,48,64)(H,49,66)(H,55,59)(H,56,60)(H,57,65)(H2,42,52,53)(H4,44,45,50)(H4,46,47,51)/t23-,24-,25-,29+,30-,31+,38-/m1/s1"  
A02  InChIKey          InChI                 1.03   LIYNJKNSBUCWCZ-SAPGASOESA-N  
#   #
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
A02  "SYSTEMATIC NAME"  ACDLabs               12.01  "(10R,20R,23R)-10-(4-aminobutyl)-1-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-20,23-bis(3-carbamimidamidopropyl)-1,8,11,18,21-pentaoxo-2,9,12,19,22-pentaazatetracosan-24-amide (non-preferred name)"  
A02  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.0  "(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[6-[[(2R)-6-azanyl-1-[[6-[[(2R)-1-[[(2R)-1-azanyl-5-carbamimidamido-1-oxo-pentan-2-yl]amino]-5-carbamimidamido-1-oxo-pentan-2-yl]amino]-6-oxo-hexyl]amino]-1-oxo-hexan-2-yl]amino]-6-oxo-hexyl]-3,4-dihydroxy-oxolane-2-carboxamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
A02  "Create component"    2010-05-27  ?     
A02  "Other modification"  2010-11-16  RCSB  
A02  "Modify descriptor"   2011-06-04  RCSB  
A02  "Modify synonyms"     2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     A02
_pdbx_chem_comp_synonyms.name        ARC-1012
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
