data_JB0
#

_chem_comp.id                                   JB0
_chem_comp.name                                 "(6~{R})-3-methyl-8-[(2~{S},4~{R},5~{S},6~{R})-6-methyl-5-[(2~{S},4~{R},5~{R},6~{R})-6-methyl-4-[(2~{S},5~{S},6~{S})-6-methyl-5-[(2~{S},4~{R},5~{S},6~{R})-6-methyl-5-[(2~{S},4~{S},5~{S},6~{R})-6-methyl-4-[(2~{S},5~{S},6~{S})-6-methyl-5-oxidanyl-oxan-2-yl]oxy-5-oxidanyl-oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-oxan-2-yl]oxy-5-oxidanyl-oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-1,6,11-tris(oxidanyl)-5,6-dihydrobenzo[a]anthracene-7,12-dione"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C55 H74 O22"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-05-11
_chem_comp.pdbx_modified_date                   2022-04-22
_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                       1087.163
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JB0
_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       7EQF
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
JB0  C10  C1   C  0  1  N  N  S  22.489  -25.786  28.143   13.868  -2.086  -0.304  C10  JB0    1  
JB0  C15  C2   C  0  1  N  N  R  22.592  -25.507  32.970    8.836  -1.808   2.884  C15  JB0    2  
JB0  C17  C3   C  0  1  N  N  N  22.469  -25.564  34.437    7.313  -1.923   2.758  C17  JB0    3  
JB0  C20  C4   C  0  1  N  N  S  23.517  -27.869  36.860    4.674   0.561   1.886  C20  JB0    4  
JB0  C21  C5   C  0  1  N  N  N  24.788  -27.154  37.067    4.632   0.786   0.372  C21  JB0    5  
JB0  C22  C6   C  0  1  N  N  N  25.774  -27.974  37.770    3.863   2.078   0.079  C22  JB0    6  
JB0  C26  C7   C  0  1  N  N  N  26.566  -30.137  41.868   -0.497   2.698  -0.243  C26  JB0    7  
JB0  C01  C8   C  0  1  N  N  N  22.468  -25.182  23.645   15.852   1.549  -1.967  C01  JB0    8  
JB0  C02  C9   C  0  1  N  N  S  21.677  -24.100  24.361   14.332   1.723  -1.961  C02  JB0    9  
JB0  C04  C10  C  0  1  N  N  S  21.037  -25.475  26.253   14.026  -0.643  -2.211  C04  JB0   10  
JB0  C05  C11  C  0  1  N  N  N  19.555  -25.374  25.843   13.524  -0.475  -3.648  C05  JB0   11  
JB0  C06  C12  C  0  1  N  N  N  19.422  -25.228  24.393   14.168   0.772  -4.263  C06  JB0   12  
JB0  C07  C13  C  0  1  N  N  S  20.215  -24.118  23.852   13.842   1.986  -3.387  C07  JB0   13  
JB0  C11  C14  C  0  1  N  N  N  22.327  -26.309  29.524   13.043  -1.328   0.741  C11  JB0   14  
JB0  C12  C15  C  0  1  N  N  S  23.613  -26.774  30.214   11.588  -1.799   0.671  C12  JB0   15  
JB0  C14  C16  C  0  1  N  N  S  23.902  -26.102  32.543    9.412  -1.317   1.553  C14  JB0   16  
JB0  C18  C17  C  0  1  N  N  S  22.494  -26.991  34.922    6.740  -0.566   2.341  C18  JB0   17  
JB0  C23  C18  C  0  1  N  N  S  25.247  -28.484  39.102    2.463   1.978   0.691  C23  JB0   18  
JB0  C25  C19  C  0  1  N  N  R  25.619  -30.174  40.734    0.397   3.176   0.905  C25  JB0   19  
JB0  C27  C20  C  0  1  N  N  S  26.816  -31.443  42.656   -1.960   2.746   0.206  C27  JB0   20  
JB0  C29  C21  C  0  1  N  N  S  28.255  -33.275  42.849   -4.166   2.136  -0.505  C29  JB0   21  
JB0  C30  C22  C  0  1  N  N  R  28.587  -34.140  41.665   -5.081   3.017  -1.361  C30  JB0   22  
JB0  C32  C23  C  0  1  N  N  N  28.700  -35.549  42.083   -6.540   2.717  -1.005  C32  JB0   23  
JB0  C33  C24  C  0  1  N  N  S  29.805  -35.722  43.109   -6.812   1.225  -1.211  C33  JB0   24  
JB0  C35  C25  C  0  1  Y  N  N  29.936  -37.808  44.040   -8.592  -0.337  -1.047  C35  JB0   25  
JB0  C36  C26  C  0  1  Y  N  N  31.178  -38.150  44.693   -9.892  -0.699  -0.697  C36  JB0   26  
JB0  C37  C27  C  0  1  N  N  N  31.953  -37.085  45.563  -10.814   0.275  -0.082  C37  JB0   27  
JB0  C39  C28  C  0  1  N  N  N  33.276  -37.471  46.248  -12.247  -0.036  -0.003  C39  JB0   28  
JB0  C40  C29  C  0  1  N  N  N  33.836  -38.822  46.104  -12.685  -1.297  -0.254  C40  JB0   29  
JB0  C41  C30  C  0  1  N  N  N  33.055  -39.850  45.250  -11.718  -2.379  -0.564  C41  JB0   30  
JB0  C43  C31  C  0  1  Y  N  N  31.708  -39.452  44.551  -10.338  -2.016  -0.932  C43  JB0   31  
JB0  C44  C32  C  0  1  Y  N  N  31.015  -40.427  43.764   -9.475  -2.949  -1.508  C44  JB0   32  
JB0  C46  C33  C  0  1  Y  N  N  29.802  -40.093  43.128   -8.175  -2.568  -1.851  C46  JB0   33  
JB0  C47  C34  C  0  1  Y  N  N  29.263  -38.779  43.269   -7.743  -1.282  -1.630  C47  JB0   34  
JB0  C48  C35  C  0  1  Y  N  N  35.173  -39.162  46.820  -14.131  -1.584  -0.223  C48  JB0   35  
JB0  C49  C36  C  0  1  Y  N  N  35.972  -40.285  46.464  -14.598  -2.903  -0.145  C49  JB0   36  
JB0  C51  C37  C  0  1  Y  N  N  37.174  -40.546  47.146  -15.964  -3.141  -0.106  C51  JB0   37  
JB0  C52  C38  C  0  1  Y  N  N  37.606  -39.693  48.197  -16.853  -2.085  -0.142  C52  JB0   38  
JB0  C53  C39  C  0  1  N  N  N  38.917  -39.981  48.939  -18.335  -2.353  -0.092  C53  JB0   39  
JB0  C54  C40  C  0  1  Y  N  N  36.837  -38.600  48.549  -16.393  -0.780  -0.223  C54  JB0   40  
JB0  C55  C41  C  0  1  Y  N  N  35.612  -38.332  47.861  -15.040  -0.524  -0.269  C55  JB0   41  
JB0  C56  C42  C  0  1  N  N  N  34.767  -37.059  48.300  -14.533   0.889  -0.381  C56  JB0   42  
JB0  C57  C43  C  0  1  N  N  R  34.017  -36.411  47.098  -13.222   1.044   0.385  C57  JB0   43  
JB0  C60  C44  C  0  1  N  N  R  29.336  -33.360  43.912   -4.529   0.666  -0.731  C60  JB0   44  
JB0  C61  C45  C  0  1  N  N  N  28.692  -33.604  45.255   -3.660  -0.218   0.166  C61  JB0   45  
JB0  C63  C46  C  0  1  N  N  R  24.806  -32.388  41.443   -1.517   4.559   1.712  C63  JB0   46  
JB0  C64  C47  C  0  1  N  N  N  24.328  -33.696  40.941   -1.974   5.973   2.074  C64  JB0   47  
JB0  C65  C48  C  0  1  N  N  R  25.318  -31.565  40.266   -0.036   4.584   1.323  C65  JB0   48  
JB0  C68  C49  C  0  1  N  N  S  22.947  -28.411  38.172    3.242   0.520   2.428  C68  JB0   49  
JB0  C69  C50  C  0  1  N  N  N  22.390  -27.260  38.986    2.494  -0.660   1.804  C69  JB0   50  
JB0  C71  C51  C  0  1  N  N  R  23.991  -27.574  32.931    8.757   0.016   1.182  C71  JB0   51  
JB0  C72  C52  C  0  1  N  N  N  25.402  -28.075  32.814    9.284   0.483  -0.176  C72  JB0   52  
JB0  C74  C53  C  0  1  N  N  R  24.275  -27.597  27.975   12.249  -3.974  -0.093  C74  JB0   53  
JB0  C75  C54  C  0  1  N  N  N  25.474  -27.770  27.133   12.099  -5.465   0.216  C75  JB0   54  
JB0  C76  C55  C  0  1  N  N  S  23.308  -26.665  27.244   13.731  -3.591  -0.053  C76  JB0   55  
JB0  O03  O1   O  0  1  N  N  N  21.780  -24.299  25.806   13.718   0.533  -1.460  O03  JB0   56  
JB0  O08  O2   O  0  1  N  N  N  20.237  -24.228  22.414   14.498   3.142  -3.912  O08  JB0   57  
JB0  O09  O3   O  0  1  N  N  N  21.122  -25.598  27.625   13.387  -1.772  -1.612  O09  JB0   58  
JB0  O13  O4   O  0  1  N  N  N  24.083  -25.807  31.090   10.824  -1.137   1.681  O13  JB0   59  
JB0  O16  O5   O  0  1  N  N  N  22.534  -24.127  32.544    9.387  -3.087   3.203  O16  JB0   60  
JB0  O19  O6   O  0  1  N  N  N  22.549  -26.951  36.302    5.326  -0.679   2.167  O19  JB0   61  
JB0  O24  O7   O  0  1  N  N  N  26.188  -29.405  39.611    1.759   3.202   0.471  O24  JB0   62  
JB0  O28  O8   O  0  1  N  N  N  28.096  -31.864  42.405   -2.804   2.354  -0.878  O28  JB0   63  
JB0  O31  O9   O  0  1  N  N  N  27.543  -34.020  40.668   -4.799   4.394  -1.101  O31  JB0   64  
JB0  O34  O10  O  0  1  N  N  N  29.365  -36.500  44.156   -8.155   0.927  -0.827  O34  JB0   65  
JB0  O38  O11  O  0  1  N  N  N  31.540  -35.991  45.704  -10.390   1.327   0.358  O38  JB0   66  
JB0  O42  O12  O  0  1  N  N  N  33.464  -40.952  45.105  -12.058  -3.544  -0.515  O42  JB0   67  
JB0  O45  O13  O  0  1  N  N  N  31.542  -41.719  43.625   -9.895  -4.218  -1.732  O45  JB0   68  
JB0  O50  O14  O  0  1  N  N  N  35.593  -41.169  45.424  -13.722  -3.938  -0.110  O50  JB0   69  
JB0  O58  O15  O  0  1  N  N  N  34.941  -35.755  46.292  -13.484   0.959   1.787  O58  JB0   70  
JB0  O59  O16  O  0  1  N  N  N  30.343  -34.415  43.642   -5.907   0.462  -0.410  O59  JB0   71  
JB0  O62  O17  O  0  1  N  N  N  25.872  -32.601  42.429   -2.289   4.076   0.611  O62  JB0   72  
JB0  O66  O18  O  0  1  N  N  N  24.293  -31.509  39.270    0.744   5.011   2.442  O66  JB0   73  
JB0  O67  O19  O  0  1  N  N  N  23.925  -29.140  38.974    2.574   1.738   2.095  O67  JB0   74  
JB0  O70  O20  O  0  1  N  N  N  23.604  -27.833  34.339    7.340  -0.154   1.112  O70  JB0   75  
JB0  O73  O21  O  0  1  N  N  N  24.724  -27.047  29.265   11.535  -3.211   0.882  O73  JB0   76  
JB0  O77  O22  O  0  1  N  N  N  24.080  -25.855  26.395   14.273  -3.912   1.229  O77  JB0   77  
JB0  H1   H1   H  0  1  N  N  N  22.979  -24.803  28.200   14.915  -1.796  -0.222  H1   JB0   78  
JB0  H2   H2   H  0  1  N  N  N  21.770  -26.076  32.510    9.084  -1.097   3.673  H2   JB0   79  
JB0  H3   H3   H  0  1  N  N  N  23.307  -25.014  34.891    7.066  -2.670   2.004  H3   JB0   80  
JB0  H4   H4   H  0  1  N  N  N  21.519  -25.098  34.737    6.890  -2.218   3.718  H4   JB0   81  
JB0  H5   H5   H  0  1  N  N  N  23.677  -28.710  36.169    5.220   1.376   2.361  H5   JB0   82  
JB0  H6   H6   H  0  1  N  N  N  25.198  -26.869  36.087    5.648   0.872  -0.012  H6   JB0   83  
JB0  H7   H7   H  0  1  N  N  N  24.593  -26.248  37.660    4.129  -0.054  -0.108  H7   JB0   84  
JB0  H8   H8   H  0  1  N  N  N  26.034  -28.836  37.138    4.392   2.924   0.517  H8   JB0   85  
JB0  H9   H9   H  0  1  N  N  N  26.674  -27.368  37.953    3.781   2.217  -0.998  H9   JB0   86  
JB0  H10  H10  H  0  1  N  N  N  27.537  -29.805  41.471   -0.360   3.349  -1.107  H10  JB0   87  
JB0  H11  H11  H  0  1  N  N  N  26.188  -29.392  42.584   -0.232   1.675  -0.512  H11  JB0   88  
JB0  H12  H12  H  0  1  N  N  N  23.508  -25.174  24.003   16.119   0.706  -2.605  H12  JB0   89  
JB0  H13  H13  H  0  1  N  N  N  22.017  -26.164  23.852   16.320   2.456  -2.349  H13  JB0   90  
JB0  H14  H14  H  0  1  N  N  N  22.452  -24.992  22.562   16.200   1.360  -0.952  H14  JB0   91  
JB0  H15  H15  H  0  1  N  N  N  22.114  -23.124  24.101   14.065   2.566  -1.324  H15  JB0   92  
JB0  H16  H16  H  0  1  N  N  N  21.460  -26.367  25.769   15.105  -0.798  -2.219  H16  JB0   93  
JB0  H17  H17  H  0  1  N  N  N  19.104  -24.500  26.336   13.797  -1.352  -4.234  H17  JB0   94  
JB0  H18  H18  H  0  1  N  N  N  19.030  -26.286  26.163   12.440  -0.362  -3.644  H18  JB0   95  
JB0  H19  H19  H  0  1  N  N  N  18.363  -25.051  24.154   15.248   0.637  -4.312  H19  JB0   96  
JB0  H20  H20  H  0  1  N  N  N  19.754  -26.161  23.915   13.774   0.928  -5.267  H20  JB0   97  
JB0  H21  H21  H  0  1  N  N  N  19.743  -23.167  24.138   12.765   2.150  -3.378  H21  JB0   98  
JB0  H22  H22  H  0  1  N  N  N  21.884  -25.511  30.138   13.443  -1.528   1.735  H22  JB0   99  
JB0  H23  H23  H  0  1  N  N  N  21.637  -27.165  29.482   13.090  -0.259   0.536  H23  JB0  100  
JB0  H24  H24  H  0  1  N  N  N  23.387  -27.700  30.764   11.177  -1.562  -0.310  H24  JB0  101  
JB0  H25  H25  H  0  1  N  N  N  24.697  -25.574  33.090    9.207  -2.052   0.774  H25  JB0  102  
JB0  H26  H26  H  0  1  N  N  N  21.543  -27.454  34.619    6.953   0.172   3.115  H26  JB0  103  
JB0  H27  H27  H  0  1  N  N  N  25.154  -27.629  39.788    1.919   1.157   0.223  H27  JB0  104  
JB0  H28  H28  H  0  1  N  N  N  24.677  -29.700  41.046    0.298   2.497   1.751  H28  JB0  105  
JB0  H29  H29  H  0  1  N  N  N  26.740  -31.179  43.721   -2.105   2.064   1.044  H29  JB0  106  
JB0  H30  H30  H  0  1  N  N  N  27.307  -33.621  43.285   -4.300   2.387   0.548  H30  JB0  107  
JB0  H31  H31  H  0  1  N  N  N  29.546  -33.809  41.239   -4.912   2.802  -2.416  H31  JB0  108  
JB0  H32  H32  H  0  1  N  N  N  27.745  -35.872  42.524   -6.722   2.980   0.038  H32  JB0  109  
JB0  H33  H33  H  0  1  N  N  N  28.925  -36.169  41.203   -7.200   3.300  -1.648  H33  JB0  110  
JB0  H34  H34  H  0  1  N  N  N  30.637  -36.236  42.606   -6.669   0.971  -2.262  H34  JB0  111  
JB0  H35  H35  H  0  1  N  N  N  29.281  -40.830  42.535   -7.507  -3.288  -2.301  H35  JB0  112  
JB0  H36  H36  H  0  1  N  N  N  28.333  -38.526  42.782   -6.736  -1.001  -1.902  H36  JB0  113  
JB0  H37  H37  H  0  1  N  N  N  37.773  -41.401  46.869  -16.333  -4.155  -0.047  H37  JB0  114  
JB0  H38  H38  H  0  1  N  N  N  39.747  -39.467  48.432  -18.668  -2.362   0.946  H38  JB0  115  
JB0  H39  H39  H  0  1  N  N  N  38.839  -39.618  49.975  -18.865  -1.571  -0.636  H39  JB0  116  
JB0  H40  H40  H  0  1  N  N  N  39.105  -41.065  48.943  -18.545  -3.320  -0.549  H40  JB0  117  
JB0  H41  H41  H  0  1  N  N  N  37.162  -37.947  49.345  -17.097   0.039  -0.250  H41  JB0  118  
JB0  H42  H42  H  0  1  N  N  N  35.449  -36.314  48.736  -14.368   1.131  -1.431  H42  JB0  119  
JB0  H43  H43  H  0  1  N  N  N  34.028  -37.367  49.055  -15.274   1.572   0.035  H43  JB0  120  
JB0  H44  H44  H  0  1  N  N  N  33.276  -35.702  47.494  -12.788   2.018   0.160  H44  JB0  121  
JB0  H45  H45  H  0  1  N  N  N  29.851  -32.389  43.951   -4.357   0.405  -1.775  H45  JB0  122  
JB0  H46  H46  H  0  1  N  N  N  29.471  -33.667  46.030   -3.778   0.092   1.205  H46  JB0  123  
JB0  H47  H47  H  0  1  N  N  N  28.008  -32.775  45.489   -3.969  -1.258   0.060  H47  JB0  124  
JB0  H48  H48  H  0  1  N  N  N  28.128  -34.548  45.225   -2.615  -0.117  -0.127  H48  JB0  125  
JB0  H49  H49  H  0  1  N  N  N  23.970  -31.850  41.915   -1.656   3.901   2.570  H49  JB0  126  
JB0  H50  H50  H  0  1  N  N  N  23.956  -34.299  41.783   -3.028   5.955   2.350  H50  JB0  127  
JB0  H51  H51  H  0  1  N  N  N  23.515  -33.536  40.217   -1.385   6.341   2.914  H51  JB0  128  
JB0  H52  H52  H  0  1  N  N  N  25.158  -34.225  40.450   -1.834   6.631   1.217  H52  JB0  129  
JB0  H53  H53  H  0  1  N  N  N  26.230  -32.029  39.863    0.110   5.273   0.491  H53  JB0  130  
JB0  H54  H54  H  0  1  N  N  N  22.116  -29.088  37.925    3.267   0.403   3.511  H54  JB0  131  
JB0  H55  H55  H  0  1  N  N  N  21.979  -27.644  39.931    3.005  -1.589   2.057  H55  JB0  132  
JB0  H56  H56  H  0  1  N  N  N  23.194  -26.541  39.202    1.475  -0.689   2.189  H56  JB0  133  
JB0  H57  H57  H  0  1  N  N  N  21.593  -26.760  38.416    2.469  -0.542   0.720  H57  JB0  134  
JB0  H58  H58  H  0  1  N  N  N  23.344  -28.158  32.260    8.997   0.762   1.941  H58  JB0  135  
JB0  H59  H59  H  0  1  N  N  N  25.439  -29.137  33.099    9.089  -0.285  -0.925  H59  JB0  136  
JB0  H60  H60  H  0  1  N  N  N  25.746  -27.962  31.775    8.780   1.406  -0.463  H60  JB0  137  
JB0  H61  H61  H  0  1  N  N  N  26.054  -27.493  33.482   10.357   0.661  -0.108  H61  JB0  138  
JB0  H62  H62  H  0  1  N  N  N  23.787  -28.570  28.133   11.847  -3.766  -1.084  H62  JB0  139  
JB0  H63  H63  H  0  1  N  N  N  26.185  -28.438  27.640   11.044  -5.738   0.189  H63  JB0  140  
JB0  H64  H64  H  0  1  N  N  N  25.183  -28.209  26.167   12.644  -6.047  -0.527  H64  JB0  141  
JB0  H65  H65  H  0  1  N  N  N  25.947  -26.792  26.964   12.503  -5.673   1.207  H65  JB0  142  
JB0  H66  H66  H  0  1  N  N  N  22.624  -27.284  26.646   14.270  -4.139  -0.826  H66  JB0  143  
JB0  H67  H67  H  0  1  N  N  N  19.347  -24.241  22.083   14.235   3.368  -4.814  H67  JB0  144  
JB0  H68  H68  H  0  1  N  N  N  21.706  -23.747  32.813    9.060  -3.460   4.033  H68  JB0  145  
JB0  H69  H69  H  0  1  N  N  N  27.467  -33.113  40.396   -5.347   5.010  -1.606  H69  JB0  146  
JB0  H70  H70  H  0  1  N  N  N  32.356  -41.783  44.111  -10.299  -4.350  -2.601  H70  JB0  147  
JB0  H71  H71  H  0  1  N  N  N  34.660  -41.091  45.266  -13.450  -4.193   0.783  H71  JB0  148  
JB0  H72  H72  H  0  1  N  N  N  35.402  -35.101  46.805  -14.106   1.625   2.112  H72  JB0  149  
JB0  H73  H73  H  0  1  N  N  N  24.096  -32.388  38.968    0.522   5.897   2.760  H73  JB0  150  
JB0  H74  H74  H  0  1  N  N  N  23.511  -25.259  25.921   14.216  -4.851   1.457  H74  JB0  151  
#   #
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
JB0  O08  C07  SING  N  N    1  
JB0  C01  C02  SING  N  N    2  
JB0  C07  C02  SING  N  N    3  
JB0  C07  C06  SING  N  N    4  
JB0  C02  O03  SING  N  N    5  
JB0  C06  C05  SING  N  N    6  
JB0  O03  C04  SING  N  N    7  
JB0  C05  C04  SING  N  N    8  
JB0  C04  O09  SING  N  N    9  
JB0  O77  C76  SING  N  N   10  
JB0  C75  C74  SING  N  N   11  
JB0  C76  C74  SING  N  N   12  
JB0  C76  C10  SING  N  N   13  
JB0  O09  C10  SING  N  N   14  
JB0  C74  O73  SING  N  N   15  
JB0  C10  C11  SING  N  N   16  
JB0  O73  C12  SING  N  N   17  
JB0  C11  C12  SING  N  N   18  
JB0  C12  O13  SING  N  N   19  
JB0  O13  C14  SING  N  N   20  
JB0  C14  C71  SING  N  N   21  
JB0  C14  C15  SING  N  N   22  
JB0  O16  C15  SING  N  N   23  
JB0  C72  C71  SING  N  N   24  
JB0  C71  O70  SING  N  N   25  
JB0  C15  C17  SING  N  N   26  
JB0  O70  C18  SING  N  N   27  
JB0  C17  C18  SING  N  N   28  
JB0  C18  O19  SING  N  N   29  
JB0  O19  C20  SING  N  N   30  
JB0  C20  C21  SING  N  N   31  
JB0  C20  C68  SING  N  N   32  
JB0  C21  C22  SING  N  N   33  
JB0  C22  C23  SING  N  N   34  
JB0  C68  O67  SING  N  N   35  
JB0  C68  C69  SING  N  N   36  
JB0  O67  C23  SING  N  N   37  
JB0  C23  O24  SING  N  N   38  
JB0  O66  C65  SING  N  N   39  
JB0  O24  C25  SING  N  N   40  
JB0  C65  C25  SING  N  N   41  
JB0  C65  C63  SING  N  N   42  
JB0  O31  C30  SING  N  N   43  
JB0  C25  C26  SING  N  N   44  
JB0  C64  C63  SING  N  N   45  
JB0  C63  O62  SING  N  N   46  
JB0  C30  C32  SING  N  N   47  
JB0  C30  C29  SING  N  N   48  
JB0  C26  C27  SING  N  N   49  
JB0  C32  C33  SING  N  N   50  
JB0  O28  C27  SING  N  N   51  
JB0  O28  C29  SING  N  N   52  
JB0  O62  C27  SING  N  N   53  
JB0  C29  C60  SING  N  N   54  
JB0  C33  O59  SING  N  N   55  
JB0  C33  O34  SING  N  N   56  
JB0  C46  C47  DOUB  Y  N   57  
JB0  C46  C44  SING  Y  N   58  
JB0  C47  C35  SING  Y  N   59  
JB0  O45  C44  SING  N  N   60  
JB0  O59  C60  SING  N  N   61  
JB0  C44  C43  DOUB  Y  N   62  
JB0  C60  C61  SING  N  N   63  
JB0  C35  O34  SING  N  N   64  
JB0  C35  C36  DOUB  Y  N   65  
JB0  C43  C36  SING  Y  N   66  
JB0  C43  C41  SING  N  N   67  
JB0  C36  C37  SING  N  N   68  
JB0  O42  C41  DOUB  N  N   69  
JB0  C41  C40  SING  N  N   70  
JB0  O50  C49  SING  N  N   71  
JB0  C37  O38  DOUB  N  N   72  
JB0  C37  C39  SING  N  N   73  
JB0  C40  C39  DOUB  N  N   74  
JB0  C40  C48  SING  N  N   75  
JB0  C39  C57  SING  N  N   76  
JB0  O58  C57  SING  N  N   77  
JB0  C49  C48  DOUB  Y  N   78  
JB0  C49  C51  SING  Y  N   79  
JB0  C48  C55  SING  Y  N   80  
JB0  C57  C56  SING  N  N   81  
JB0  C51  C52  DOUB  Y  N   82  
JB0  C55  C56  SING  N  N   83  
JB0  C55  C54  DOUB  Y  N   84  
JB0  C52  C54  SING  Y  N   85  
JB0  C52  C53  SING  N  N   86  
JB0  C10  H1   SING  N  N   87  
JB0  C15  H2   SING  N  N   88  
JB0  C17  H3   SING  N  N   89  
JB0  C17  H4   SING  N  N   90  
JB0  C20  H5   SING  N  N   91  
JB0  C21  H6   SING  N  N   92  
JB0  C21  H7   SING  N  N   93  
JB0  C22  H8   SING  N  N   94  
JB0  C22  H9   SING  N  N   95  
JB0  C26  H10  SING  N  N   96  
JB0  C26  H11  SING  N  N   97  
JB0  C01  H12  SING  N  N   98  
JB0  C01  H13  SING  N  N   99  
JB0  C01  H14  SING  N  N  100  
JB0  C02  H15  SING  N  N  101  
JB0  C04  H16  SING  N  N  102  
JB0  C05  H17  SING  N  N  103  
JB0  C05  H18  SING  N  N  104  
JB0  C06  H19  SING  N  N  105  
JB0  C06  H20  SING  N  N  106  
JB0  C07  H21  SING  N  N  107  
JB0  C11  H22  SING  N  N  108  
JB0  C11  H23  SING  N  N  109  
JB0  C12  H24  SING  N  N  110  
JB0  C14  H25  SING  N  N  111  
JB0  C18  H26  SING  N  N  112  
JB0  C23  H27  SING  N  N  113  
JB0  C25  H28  SING  N  N  114  
JB0  C27  H29  SING  N  N  115  
JB0  C29  H30  SING  N  N  116  
JB0  C30  H31  SING  N  N  117  
JB0  C32  H32  SING  N  N  118  
JB0  C32  H33  SING  N  N  119  
JB0  C33  H34  SING  N  N  120  
JB0  C46  H35  SING  N  N  121  
JB0  C47  H36  SING  N  N  122  
JB0  C51  H37  SING  N  N  123  
JB0  C53  H38  SING  N  N  124  
JB0  C53  H39  SING  N  N  125  
JB0  C53  H40  SING  N  N  126  
JB0  C54  H41  SING  N  N  127  
JB0  C56  H42  SING  N  N  128  
JB0  C56  H43  SING  N  N  129  
JB0  C57  H44  SING  N  N  130  
JB0  C60  H45  SING  N  N  131  
JB0  C61  H46  SING  N  N  132  
JB0  C61  H47  SING  N  N  133  
JB0  C61  H48  SING  N  N  134  
JB0  C63  H49  SING  N  N  135  
JB0  C64  H50  SING  N  N  136  
JB0  C64  H51  SING  N  N  137  
JB0  C64  H52  SING  N  N  138  
JB0  C65  H53  SING  N  N  139  
JB0  C68  H54  SING  N  N  140  
JB0  C69  H55  SING  N  N  141  
JB0  C69  H56  SING  N  N  142  
JB0  C69  H57  SING  N  N  143  
JB0  C71  H58  SING  N  N  144  
JB0  C72  H59  SING  N  N  145  
JB0  C72  H60  SING  N  N  146  
JB0  C72  H61  SING  N  N  147  
JB0  C74  H62  SING  N  N  148  
JB0  C75  H63  SING  N  N  149  
JB0  C75  H64  SING  N  N  150  
JB0  C75  H65  SING  N  N  151  
JB0  C76  H66  SING  N  N  152  
JB0  O08  H67  SING  N  N  153  
JB0  O16  H68  SING  N  N  154  
JB0  O31  H69  SING  N  N  155  
JB0  O45  H70  SING  N  N  156  
JB0  O50  H71  SING  N  N  157  
JB0  O58  H72  SING  N  N  158  
JB0  O66  H73  SING  N  N  159  
JB0  O77  H74  SING  N  N  160  
#   #
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
JB0  InChI             InChI                 1.03   "InChI=1S/C55H74O22/c1-21-14-28-16-32(59)47-49(45(28)31(58)15-21)53(65)46-30(57)8-10-36(48(46)52(47)64)73-42-18-34(61)55(27(7)71-42)77-44-20-38(51(63)25(5)69-44)75-40-13-11-35(23(3)67-40)72-41-17-33(60)54(26(6)70-41)76-43-19-37(50(62)24(4)68-43)74-39-12-9-29(56)22(2)66-39/h8,10,14-15,22-27,29,32-35,37-44,50-51,54-63H,9,11-13,16-20H2,1-7H3/t22-,23-,24+,25+,26+,27+,29-,32+,33+,34+,35-,37-,38+,39-,40-,41-,42-,43-,44-,50-,51+,54+,55+/m0/s1"  
JB0  InChIKey          InChI                 1.03   YMSZNAXJMXNNPT-HUUHVTJASA-N  
JB0  SMILES_CANONICAL  CACTVS                3.385  "C[C@@H]1O[C@H](CC[C@@H]1O)O[C@H]2C[C@@H](O[C@H](C)[C@@H]2O)O[C@H]3[C@H](O)C[C@@H](O[C@@H]3C)O[C@H]4CC[C@@H](O[C@H]4C)O[C@@H]5C[C@@H](O[C@H](C)[C@H]5O)O[C@H]6[C@H](O)C[C@@H](O[C@@H]6C)Oc7ccc(O)c8C(=O)C9=C([C@H](O)Cc%10cc(C)cc(O)c9%10)C(=O)c78"  
JB0  SMILES            CACTVS                3.385  "C[CH]1O[CH](CC[CH]1O)O[CH]2C[CH](O[CH](C)[CH]2O)O[CH]3[CH](O)C[CH](O[CH]3C)O[CH]4CC[CH](O[CH]4C)O[CH]5C[CH](O[CH](C)[CH]5O)O[CH]6[CH](O)C[CH](O[CH]6C)Oc7ccc(O)c8C(=O)C9=C([CH](O)Cc%10cc(C)cc(O)c9%10)C(=O)c78"  
JB0  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1cc2c(c(c1)O)C3=C([C@@H](C2)O)C(=O)c4c(ccc(c4C3=O)O)O[C@H]5C[C@H]([C@@H]([C@H](O5)C)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)O[C@H]7CC[C@@H]([C@@H](O7)C)O[C@H]8C[C@H]([C@@H]([C@H](O8)C)O[C@H]9C[C@@H]([C@H]([C@H](O9)C)O)O[C@H]1CC[C@@H]([C@@H](O1)C)O)O)O"  
JB0  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1cc2c(c(c1)O)C3=C(C(C2)O)C(=O)c4c(ccc(c4C3=O)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)OC7CCC(C(O7)C)OC8CC(C(C(O8)C)OC9CC(C(C(O9)C)O)OC1CCC(C(O1)C)O)O)O"  
#
_pdbx_chem_comp_identifier.comp_id          JB0
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "(6~{R})-3-methyl-8-[(2~{S},4~{R},5~{S},6~{R})-6-methyl-5-[(2~{S},4~{R},5~{R},6~{R})-6-methyl-4-[(2~{S},5~{S},6~{S})-6-methyl-5-[(2~{S},4~{R},5~{S},6~{R})-6-methyl-5-[(2~{S},4~{S},5~{S},6~{R})-6-methyl-4-[(2~{S},5~{S},6~{S})-6-methyl-5-oxidanyl-oxan-2-yl]oxy-5-oxidanyl-oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-oxan-2-yl]oxy-5-oxidanyl-oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-1,6,11-tris(oxidanyl)-5,6-dihydrobenzo[a]anthracene-7,12-dione"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
JB0  "Create component"  2021-05-11  PDBJ  
JB0  "Initial release"   2022-04-27  RCSB  
##
