data_6O6
#

_chem_comp.id                                   6O6
_chem_comp.name                                 "Plicamycin, mithramycin analogue MTM SA-Trp"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C61 H82 N2 O24"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "methyl (2S)-2-({(2S)-2-[(2R,3S)-3-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4-{[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-7-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-2-methoxyacetyl}amino)-3-(1H-indol-3-yl)propanoate (non-preferred name)"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2016-05-12
_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                       1227.303
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    6O6
_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       5JVW
_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
6O6  C    C1   C  0  1  N  N  R   1.011   98.623  88.608  -1.648    3.349   0.257  C    6O6    1  
6O6  N1   N1   N  0  1  Y  N  N   2.638   96.333  85.203  -1.844   10.581   1.037  N1   6O6    2  
6O6  C1   C2   C  0  1  N  N  S  -0.500   98.750  88.329  -1.156    4.604  -0.465  C1   6O6    3  
6O6  N    N2   N  0  1  N  N  N  -1.399   97.189  86.670  -0.871    5.981   1.571  N    6O6    4  
6O6  C2   C3   C  0  1  N  N  N  -0.760   98.358  86.894  -0.313    5.426   0.476  C2   6O6    5  
6O6  C3   C4   C  0  1  N  N  S  -1.654   96.711  85.321  -0.052    6.780   2.486  C3   6O6    6  
6O6  C4   C5   C  0  1  N  N  N  -0.960   95.335  85.267  -0.945    7.769   3.237  C4   6O6    7  
6O6  C17  C6   C  0  1  Y  N  N   2.760   96.884  89.435   0.182    1.924  -0.682  C17  6O6    8  
6O6  C18  C7   C  0  1  Y  N  N   3.375   95.660  89.167   1.475    1.510  -0.628  C18  6O6    9  
6O6  C6   C8   C  0  1  Y  N  N   1.331   96.604  85.000  -1.044    9.971   1.965  C6   6O6   10  
6O6  C5   C9   C  0  1  Y  N  N   0.537   95.492  85.313  -1.532    8.757   2.263  C5   6O6   11  
6O6  C7   C10  C  0  1  Y  N  N   2.824   95.058  85.634  -2.893    9.752   0.706  C7   6O6   12  
6O6  C8   C11  C  0  1  Y  N  N   1.488   94.441  85.736  -2.744    8.573   1.459  C8   6O6   13  
6O6  C9   C12  C  0  1  Y  N  N   1.306   93.133  86.170  -3.674    7.540   1.329  C9   6O6   14  
6O6  C10  C13  C  0  1  Y  N  N   2.455   92.398  86.498  -4.727    7.680   0.469  C10  6O6   15  
6O6  C11  C14  C  0  1  Y  N  N   3.735   92.964  86.392  -4.878    8.842  -0.276  C11  6O6   16  
6O6  C14  C15  C  0  1  N  N  N  -5.228   96.103  86.132   2.064    5.449   5.331  C14  6O6   17  
6O6  C12  C16  C  0  1  Y  N  N   3.931   94.290  85.971  -3.974    9.874  -0.160  C12  6O6   18  
6O6  C13  C17  C  0  1  N  N  N  -3.087   96.556  84.948   0.632    5.870   3.473  C13  6O6   19  
6O6  C16  C18  C  0  1  N  N  N   1.497   97.181  88.658  -0.461    2.446   0.576  C16  6O6   20  
6O6  C15  C19  C  0  1  N  N  N  -2.638   98.449  89.303  -0.628    5.006  -2.768  C15  6O6   21  
6O6  O2   O1   O  0  1  N  N  N  -0.360   99.117  86.019   0.867    5.589   0.249  O2   6O6   22  
6O6  O1   O2   O  0  1  N  N  N  -3.386   96.051  83.880   0.453    4.676   3.418  O1   6O6   23  
6O6  O    O3   O  0  1  N  N  N  -4.155   97.007  85.823   1.439    6.385   4.413  O    6O6   24  
6O6  O3   O4   O  0  1  N  N  N  -1.296   97.971  89.232  -0.372    4.226  -1.598  O3   6O6   25  
6O6  C21  C20  C  0  1  N  N  S   1.485   99.483  89.814  -2.633    2.593  -0.646  C21  6O6   26  
6O6  O4   O5   O  0  1  N  N  N   1.262  100.878  89.667  -3.013    1.362  -0.027  O4   6O6   27  
6O6  C22  C21  C  0  1  N  N  S   0.821  101.570  90.801  -4.329    0.923  -0.366  C22  6O6   28  
6O6  C23  C22  C  0  1  N  N  N   1.304  102.975  90.519  -4.582   -0.456   0.250  C23  6O6   29  
6O6  C24  C23  C  0  1  N  N  R   0.676  103.980  91.473  -6.015   -0.893  -0.067  C24  6O6   30  
6O6  O7   O6   O  0  1  N  N  N   0.938  105.253  90.874  -6.284   -2.146   0.565  O7   6O6   31  
6O6  C28  C24  C  0  1  N  N  S   1.420  106.222  91.788  -5.967   -3.283  -0.240  C28  6O6   32  
6O6  C29  C25  C  0  1  N  N  N   2.077  107.371  91.016  -6.176   -4.561   0.577  C29  6O6   33  
6O6  C30  C26  C  0  1  N  N  R   2.372  108.533  91.971  -5.892   -5.777  -0.310  C30  6O6   34  
6O6  O10  O7   O  0  1  N  N  N   2.687  109.701  91.175  -6.156   -6.975   0.422  O10  6O6   35  
6O6  C34  C27  C  0  1  N  N  S   4.035  109.916  90.860  -5.027   -7.479   1.138  C34  6O6   36  
6O6  C35  C28  C  0  1  N  N  N   4.185  110.721  89.584  -5.452   -8.686   1.979  C35  6O6   37  
6O6  C36  C29  C  0  1  N  N  S   5.667  111.007  89.341  -4.225   -9.257   2.697  C36  6O6   38  
6O6  C40  C30  C  0  1  N  N  N   5.845  112.125  88.294  -4.626  -10.510   3.477  C40  6O6   39  
6O6  O11  O8   O  0  1  N  N  N   6.219  109.748  88.912  -3.700   -8.279   3.596  O11  6O6   40  
6O6  C37  C31  C  0  1  N  N  R   6.414  111.394  90.626  -3.162   -9.620   1.656  C37  6O6   41  
6O6  O13  O9   O  0  1  N  N  N   7.812  111.529  90.335  -1.985  -10.086   2.318  O13  6O6   42  
6O6  C38  C32  C  0  1  N  N  R   6.110  110.382  91.759  -2.825   -8.377   0.827  C38  6O6   43  
6O6  C39  C33  C  0  1  N  N  N   6.830  110.771  93.049  -1.807   -8.746  -0.254  C39  6O6   44  
6O6  O12  O10  O  0  1  N  N  N   4.724  110.638  91.882  -4.015   -7.879   0.212  O12  6O6   45  
6O6  O9   O11  O  0  1  N  N  N   0.748  109.504  91.834  -8.167   -5.803  -1.133  O9   6O6   46  
6O6  C31  C34  C  0  1  N  N  S   1.156  108.699  92.879  -6.800   -5.719  -1.543  C31  6O6   47  
6O6  C32  C35  C  0  1  N  N  R   0.463  107.552  93.526  -6.567   -4.397  -2.277  C32  6O6   48  
6O6  C33  C36  C  0  1  N  N  N  -0.831  108.029  94.175  -7.513   -4.305  -3.476  C33  6O6   49  
6O6  O8   O12  O  0  1  N  N  N   0.247  106.630  92.473  -6.818   -3.308  -1.387  O8   6O6   50  
6O6  C25  C37  C  0  1  N  N  R  -0.810  103.737  91.684  -6.989    0.166   0.459  C25  6O6   51  
6O6  O6   O13  O  0  1  N  N  N  -1.263  104.501  92.799  -8.325   -0.196   0.105  O6   6O6   52  
6O6  C26  C38  C  0  1  N  N  R  -1.055  102.267  91.985  -6.643    1.521  -0.164  C26  6O6   53  
6O6  C27  C39  C  0  1  N  N  N  -2.505  101.930  92.247  -7.573    2.595   0.402  C27  6O6   54  
6O6  O5   O14  O  0  1  N  N  N  -0.592  101.488  90.871  -5.288    1.853   0.143  O5   6O6   55  
6O6  C20  C40  C  0  1  N  N  N   2.644   99.070  90.659  -1.926    2.314  -1.955  C20  6O6   56  
6O6  O14  O15  O  0  1  N  N  N   3.160   99.962  91.364  -2.492    2.465  -3.018  O14  6O6   57  
6O6  C19  C41  C  0  1  Y  N  N   3.281   97.733  90.423  -0.533    1.855  -1.895  C19  6O6   58  
6O6  C43  C42  C  0  1  Y  N  N   4.519   95.271  89.854   2.117    1.002  -1.775  C43  6O6   59  
6O6  C42  C43  C  0  1  Y  N  N   5.045   96.127  90.826   1.408    0.921  -3.000  C42  6O6   60  
6O6  C41  C44  C  0  1  Y  N  N   4.427   97.353  91.094   0.072    1.354  -3.053  C41  6O6   61  
6O6  O15  O16  O  0  1  N  N  N   5.012   98.126  92.030  -0.623    1.287  -4.212  O15  6O6   62  
6O6  C44  C45  C  0  1  Y  N  N   5.161   94.056  89.587   3.450    0.573  -1.722  C44  6O6   63  
6O6  C45  C46  C  0  1  Y  N  N   6.313   93.722  90.303   4.059    0.078  -2.856  C45  6O6   64  
6O6  C58  C47  C  0  1  Y  N  N   6.833   94.574  91.273   3.363   -0.003  -4.063  C58  6O6   65  
6O6  C59  C48  C  0  1  N  N  N   8.064   94.205  92.081   4.052   -0.549  -5.287  C59  6O6   66  
6O6  C60  C49  C  0  1  Y  N  N   6.198   95.771  91.541   2.053    0.411  -4.146  C60  6O6   67  
6O6  O23  O17  O  0  1  N  N  N   6.716   96.583  92.503   1.384    0.327  -5.324  O23  6O6   68  
6O6  O16  O18  O  0  1  N  N  N   6.988   92.555  90.099   5.351   -0.335  -2.798  O16  6O6   69  
6O6  C46  C50  C  0  1  N  N  S   7.015   91.883  88.840   6.010   -0.227  -1.534  C46  6O6   70  
6O6  C47  C51  C  0  1  N  N  N   8.357   91.152  88.727   7.405   -0.850  -1.631  C47  6O6   71  
6O6  C48  C52  C  0  1  N  N  R   8.344   90.072  87.651   8.128   -0.677  -0.292  C48  6O6   72  
6O6  C49  C53  C  0  1  N  N  R   7.142   89.161  87.803   8.180    0.813   0.058  C49  6O6   73  
6O6  O18  O19  O  0  1  N  N  N   7.208   88.182  86.745   8.789    0.982   1.340  O18  6O6   74  
6O6  C50  C54  C  0  1  N  N  R   5.890   90.032  87.728   6.755    1.372   0.090  C50  6O6   75  
6O6  C51  C55  C  0  1  N  N  N   4.637   89.202  87.835   6.802    2.874   0.380  C51  6O6   76  
6O6  O17  O20  O  0  1  N  N  N   5.877   90.989  88.814   6.129    1.151  -1.175  O17  6O6   77  
6O6  O19  O21  O  0  1  N  N  N   9.544   89.266  87.647   9.457   -1.190  -0.396  O19  6O6   78  
6O6  C52  C56  C  0  1  N  N  S  10.590   89.839  86.866   9.576   -2.571  -0.048  C52  6O6   79  
6O6  C53  C57  C  0  1  N  N  N  11.889   89.083  87.162  11.007   -3.044  -0.314  C53  6O6   80  
6O6  C54  C58  C  0  1  N  N  R  13.003   89.568  86.243  11.142   -4.507   0.118  C54  6O6   81  
6O6  O22  O22  O  0  1  N  N  N  14.194   88.797  86.388  12.495   -4.935  -0.058  O22  6O6   82  
6O6  C55  C59  C  0  1  N  N  S  12.538   89.471  84.796  10.754   -4.630   1.595  C55  6O6   83  
6O6  O21  O23  O  0  1  N  N  N  13.578   89.955  83.939  10.808   -6.003   1.990  O21  6O6   84  
6O6  C56  C60  C  0  1  N  N  R  11.267   90.289  84.594   9.332   -4.097   1.787  C56  6O6   85  
6O6  O20  O24  O  0  1  N  N  N  10.233   89.822  85.473   9.269   -2.742   1.337  O20  6O6   86  
6O6  C57  C61  C  0  1  N  N  N  10.805   90.175  83.133   8.959   -4.161   3.269  C57  6O6   87  
6O6  H1   H1   H  0  1  N  N  N   1.504   99.066  87.730  -2.149    3.633   1.182  H1   6O6   88  
6O6  H2   H2   H  0  1  N  N  N   3.378   96.989  85.055  -1.697   11.466   0.669  H2   6O6   89  
6O6  H3   H3   H  0  1  N  N  N  -0.769   99.811  88.443  -2.011    5.193  -0.795  H3   6O6   90  
6O6  H4   H4   H  0  1  N  N  N  -1.703   96.641  87.449  -1.815    5.851   1.752  H4   6O6   91  
6O6  H5   H5   H  0  1  N  N  N  -1.163   97.376  84.595   0.699    7.328   1.916  H5   6O6   92  
6O6  H6   H6   H  0  1  N  N  N  -1.241   94.825  84.334  -1.749    7.227   3.735  H6   6O6   93  
6O6  H7   H7   H  0  1  N  N  N  -1.286   94.732  86.127  -0.351    8.302   3.981  H7   6O6   94  
6O6  H8   H8   H  0  1  N  N  N   2.956   95.007  88.416   2.017    1.572   0.304  H8   6O6   95  
6O6  H9   H9   H  0  1  N  N  N   0.949   97.550  84.645  -0.153   10.404   2.394  H9   6O6   96  
6O6  H10  H10  H  0  1  N  N  N   0.320   92.700  86.251  -3.562    6.634   1.906  H10  6O6   97  
6O6  H11  H11  H  0  1  N  N  N   2.353   91.378  86.838  -5.446    6.881   0.368  H11  6O6   98  
6O6  H12  H12  H  0  1  N  N  N   4.596   92.362  86.642  -5.716    8.937  -0.952  H12  6O6   99  
6O6  H13  H13  H  0  1  N  N  N  -5.946   96.600  86.801   1.293    4.902   5.874  H13  6O6  100  
6O6  H14  H14  H  0  1  N  N  N  -5.737   95.808  85.203   2.680    4.746   4.769  H14  6O6  101  
6O6  H15  H15  H  0  1  N  N  N  -4.823   95.209  86.628   2.689    5.995   6.037  H15  6O6  102  
6O6  H16  H16  H  0  1  N  N  N   4.926   94.705  85.910  -4.104   10.776  -0.741  H16  6O6  103  
6O6  H17  H17  H  0  1  N  N  N   0.690   96.579  89.102   0.276    3.013   1.145  H17  6O6  104  
6O6  H18  H18  H  0  1  N  N  N   1.667   96.857  87.621  -0.803    1.604   1.178  H18  6O6  105  
6O6  H19  H19  H  0  1  N  N  N  -3.213   97.826  90.004   0.086    4.738  -3.547  H19  6O6  106  
6O6  H20  H20  H  0  1  N  N  N  -2.638   99.491  89.654  -1.641    4.809  -3.121  H20  6O6  107  
6O6  H21  H21  H  0  1  N  N  N  -3.098   98.398  88.305  -0.526    6.064  -2.529  H21  6O6  108  
6O6  H22  H22  H  0  1  N  N  N   0.671   99.245  90.514  -3.516    3.206  -0.825  H22  6O6  109  
6O6  H23  H23  H  0  1  N  N  N   1.291  101.188  91.719  -4.424    0.860  -1.450  H23  6O6  110  
6O6  H24  H24  H  0  1  N  N  N   2.397  103.007  90.634  -3.880   -1.176  -0.170  H24  6O6  111  
6O6  H25  H25  H  0  1  N  N  N   1.036  103.245  89.487  -4.448   -0.402   1.330  H25  6O6  112  
6O6  H26  H26  H  0  1  N  N  N   1.187  103.911  92.445  -6.135   -0.994  -1.146  H26  6O6  113  
6O6  H27  H27  H  0  1  N  N  N   2.151  105.782  92.483  -4.927   -3.223  -0.560  H27  6O6  114  
6O6  H28  H28  H  0  1  N  N  N   3.017  107.019  90.567  -5.496   -4.565   1.429  H28  6O6  115  
6O6  H29  H29  H  0  1  N  N  N   1.397  107.714  90.222  -7.206   -4.602   0.932  H29  6O6  116  
6O6  H30  H30  H  0  1  N  N  N   3.239  108.264  92.592  -4.849   -5.763  -0.625  H30  6O6  117  
6O6  H31  H31  H  0  1  N  N  N   4.533  108.947  90.708  -4.634   -6.701   1.792  H31  6O6  118  
6O6  H32  H32  H  0  1  N  N  N   3.638  111.671  89.682  -6.193   -8.373   2.716  H32  6O6  119  
6O6  H33  H33  H  0  1  N  N  N   3.777  110.149  88.738  -5.884   -9.448   1.330  H33  6O6  120  
6O6  H34  H34  H  0  1  N  N  N   5.406  113.059  88.676  -5.023  -11.256   2.789  H34  6O6  121  
6O6  H35  H35  H  0  1  N  N  N   6.917  112.277  88.099  -3.752  -10.915   3.987  H35  6O6  122  
6O6  H36  H36  H  0  1  N  N  N   5.339  111.837  87.361  -5.389  -10.252   4.213  H36  6O6  123  
6O6  H37  H37  H  0  1  N  N  N   6.084  109.095  89.589  -4.323   -7.997   4.279  H37  6O6  124  
6O6  H38  H38  H  0  1  N  N  N   6.026  112.371  90.950  -3.546  -10.401   1.000  H38  6O6  125  
6O6  H39  H39  H  0  1  N  N  N   8.279  111.768  91.127  -1.268  -10.334   1.718  H39  6O6  126  
6O6  H40  H40  H  0  1  N  N  N   6.344  109.351  91.454  -2.403   -7.610   1.477  H40  6O6  127  
6O6  H41  H41  H  0  1  N  N  N   6.597  110.037  93.835  -2.229   -9.512  -0.904  H41  6O6  128  
6O6  H42  H42  H  0  1  N  N  N   7.916  110.787  92.872  -1.567   -7.861  -0.844  H42  6O6  129  
6O6  H43  H43  H  0  1  N  N  N   6.496  111.769  93.369  -0.900   -9.127   0.215  H43  6O6  130  
6O6  H44  H44  H  0  1  N  N  N  -0.108  109.867  92.029  -8.799   -5.773  -1.864  H44  6O6  131  
6O6  H45  H45  H  0  1  N  N  N   1.482  109.360  93.696  -6.567   -6.552  -2.206  H45  6O6  132  
6O6  H46  H46  H  0  1  N  N  N   1.114  107.115  94.298  -5.534   -4.351  -2.625  H46  6O6  133  
6O6  H47  H47  H  0  1  N  N  N  -0.597  108.740  94.981  -8.545   -4.350  -3.128  H47  6O6  134  
6O6  H48  H48  H  0  1  N  N  N  -1.459  108.525  93.420  -7.347   -3.363  -3.999  H48  6O6  135  
6O6  H49  H49  H  0  1  N  N  N  -1.372  107.166  94.592  -7.321   -5.136  -4.155  H49  6O6  136  
6O6  H50  H50  H  0  1  N  N  N  -1.358  104.018  90.772  -6.904    0.232   1.544  H50  6O6  137  
6O6  H51  H51  H  0  1  N  N  N  -2.191  104.349  92.931  -8.996    0.432   0.407  H51  6O6  138  
6O6  H52  H52  H  0  1  N  N  N  -0.473  102.000  92.880  -6.768    1.465  -1.246  H52  6O6  139  
6O6  H53  H53  H  0  1  N  N  N  -2.871  102.521  93.099  -7.448    2.651   1.484  H53  6O6  140  
6O6  H54  H54  H  0  1  N  N  N  -3.103  102.165  91.354  -7.327    3.560  -0.042  H54  6O6  141  
6O6  H55  H55  H  0  1  N  N  N  -2.596  100.858  92.478  -8.607    2.341   0.169  H55  6O6  142  
6O6  H56  H56  H  0  1  N  N  N   4.562   98.962  92.077  -0.553    2.081  -4.759  H56  6O6  143  
6O6  H57  H57  H  0  1  N  N  N   4.770   93.385  88.836   4.000    0.630  -0.794  H57  6O6  144  
6O6  H58  H58  H  0  1  N  N  N   8.964   94.577  91.570   3.904   -1.628  -5.337  H58  6O6  145  
6O6  H59  H59  H  0  1  N  N  N   7.996   94.659  93.081   3.633   -0.083  -6.178  H59  6O6  146  
6O6  H60  H60  H  0  1  N  N  N   8.124   93.111  92.178   5.119   -0.332  -5.230  H60  6O6  147  
6O6  H61  H61  H  0  1  N  N  N   7.491   96.179  92.875   1.460    1.118  -5.876  H61  6O6  148  
6O6  H62  H62  H  0  1  N  N  N   6.938   92.611  88.019   5.430   -0.752  -0.775  H62  6O6  149  
6O6  H63  H63  H  0  1  N  N  N   8.586   90.683  89.695   7.315   -1.912  -1.862  H63  6O6  150  
6O6  H64  H64  H  0  1  N  N  N   9.139   91.886  88.481   7.972   -0.354  -2.419  H64  6O6  151  
6O6  H65  H65  H  0  1  N  N  N   8.259   90.576  86.677   7.587   -1.216   0.486  H65  6O6  152  
6O6  H66  H66  H  0  1  N  N  N   7.181   88.667  88.785   8.763    1.344  -0.694  H66  6O6  153  
6O6  H67  H67  H  0  1  N  N  N   6.466   87.593  86.812   8.855    1.903   1.626  H67  6O6  154  
6O6  H68  H68  H  0  1  N  N  N   5.886   90.562  86.764   6.184    0.869   0.871  H68  6O6  155  
6O6  H69  H69  H  0  1  N  N  N   3.756   89.858  87.778   7.372    3.377  -0.400  H69  6O6  156  
6O6  H70  H70  H  0  1  N  N  N   4.607   88.475  87.010   5.788    3.272   0.403  H70  6O6  157  
6O6  H71  H71  H  0  1  N  N  N   4.633   88.666  88.796   7.280    3.043   1.345  H71  6O6  158  
6O6  H72  H72  H  0  1  N  N  N  10.736   90.883  87.179   8.882   -3.159  -0.649  H72  6O6  159  
6O6  H73  H73  H  0  1  N  N  N  11.728   88.007  87.000  11.229   -2.956  -1.377  H73  6O6  160  
6O6  H74  H74  H  0  1  N  N  N  12.180   89.257  88.208  11.705   -2.429   0.255  H74  6O6  161  
6O6  H75  H75  H  0  1  N  N  N  13.211   90.623  86.473  10.482   -5.128  -0.487  H75  6O6  162  
6O6  H76  H76  H  0  1  N  N  N  14.497   88.848  87.287  12.810   -4.877  -0.971  H76  6O6  163  
6O6  H77  H77  H  0  1  N  N  N  12.320   88.418  84.565  11.447   -4.049   2.203  H77  6O6  164  
6O6  H78  H78  H  0  1  N  N  N  14.365   89.439  84.072  10.574   -6.155   2.915  H78  6O6  165  
6O6  H79  H79  H  0  1  N  N  N  11.491   91.345  84.808   8.635   -4.704   1.209  H79  6O6  166  
6O6  H80  H80  H  0  1  N  N  N   9.888   90.766  82.991   9.656   -3.553   3.846  H80  6O6  167  
6O6  H81  H81  H  0  1  N  N  N  11.594   90.557  82.468   7.947   -3.781   3.406  H81  6O6  168  
6O6  H82  H82  H  0  1  N  N  N  10.602   89.121  82.894   9.009   -5.194   3.612  H82  6O6  169  
#   #
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
6O6  C57  C56  SING  N  N    1  
6O6  O1   C13  DOUB  N  N    2  
6O6  O21  C55  SING  N  N    3  
6O6  C56  C55  SING  N  N    4  
6O6  C56  O20  SING  N  N    5  
6O6  C55  C54  SING  N  N    6  
6O6  C13  C3   SING  N  N    7  
6O6  C13  O    SING  N  N    8  
6O6  C6   N1   SING  Y  N    9  
6O6  C6   C5   DOUB  Y  N   10  
6O6  N1   C7   SING  Y  N   11  
6O6  C4   C5   SING  N  N   12  
6O6  C4   C3   SING  N  N   13  
6O6  C5   C8   SING  Y  N   14  
6O6  C3   N    SING  N  N   15  
6O6  O20  C52  SING  N  N   16  
6O6  C7   C8   DOUB  Y  N   17  
6O6  C7   C12  SING  Y  N   18  
6O6  C8   C9   SING  Y  N   19  
6O6  O    C14  SING  N  N   20  
6O6  C12  C11  DOUB  Y  N   21  
6O6  O2   C2   DOUB  N  N   22  
6O6  C9   C10  DOUB  Y  N   23  
6O6  C54  O22  SING  N  N   24  
6O6  C54  C53  SING  N  N   25  
6O6  C11  C10  SING  Y  N   26  
6O6  N    C2   SING  N  N   27  
6O6  O18  C49  SING  N  N   28  
6O6  C52  C53  SING  N  N   29  
6O6  C52  O19  SING  N  N   30  
6O6  C2   C1   SING  N  N   31  
6O6  O19  C48  SING  N  N   32  
6O6  C48  C49  SING  N  N   33  
6O6  C48  C47  SING  N  N   34  
6O6  C50  C49  SING  N  N   35  
6O6  C50  C51  SING  N  N   36  
6O6  C50  O17  SING  N  N   37  
6O6  C40  C36  SING  N  N   38  
6O6  C1   C    SING  N  N   39  
6O6  C1   O3   SING  N  N   40  
6O6  C    C16  SING  N  N   41  
6O6  C    C21  SING  N  N   42  
6O6  C16  C17  SING  N  N   43  
6O6  C47  C46  SING  N  N   44  
6O6  O17  C46  SING  N  N   45  
6O6  C46  O16  SING  N  N   46  
6O6  O11  C36  SING  N  N   47  
6O6  C18  C17  DOUB  Y  N   48  
6O6  C18  C43  SING  Y  N   49  
6O6  O3   C15  SING  N  N   50  
6O6  C36  C35  SING  N  N   51  
6O6  C36  C37  SING  N  N   52  
6O6  C17  C19  SING  Y  N   53  
6O6  C35  C34  SING  N  N   54  
6O6  C44  C43  DOUB  Y  N   55  
6O6  C44  C45  SING  Y  N   56  
6O6  O4   C21  SING  N  N   57  
6O6  O4   C22  SING  N  N   58  
6O6  C21  C20  SING  N  N   59  
6O6  C43  C42  SING  Y  N   60  
6O6  O16  C45  SING  N  N   61  
6O6  C45  C58  DOUB  Y  N   62  
6O6  O13  C37  SING  N  N   63  
6O6  C19  C20  SING  N  N   64  
6O6  C19  C41  DOUB  Y  N   65  
6O6  C23  C22  SING  N  N   66  
6O6  C23  C24  SING  N  N   67  
6O6  C37  C38  SING  N  N   68  
6O6  C20  O14  DOUB  N  N   69  
6O6  C22  O5   SING  N  N   70  
6O6  C42  C41  SING  Y  N   71  
6O6  C42  C60  DOUB  Y  N   72  
6O6  C34  O10  SING  N  N   73  
6O6  C34  O12  SING  N  N   74  
6O6  O5   C26  SING  N  N   75  
6O6  O7   C24  SING  N  N   76  
6O6  O7   C28  SING  N  N   77  
6O6  C29  C28  SING  N  N   78  
6O6  C29  C30  SING  N  N   79  
6O6  C41  O15  SING  N  N   80  
6O6  O10  C30  SING  N  N   81  
6O6  C58  C60  SING  Y  N   82  
6O6  C58  C59  SING  N  N   83  
6O6  C24  C25  SING  N  N   84  
6O6  C60  O23  SING  N  N   85  
6O6  C25  C26  SING  N  N   86  
6O6  C25  O6   SING  N  N   87  
6O6  C38  O12  SING  N  N   88  
6O6  C38  C39  SING  N  N   89  
6O6  C28  O8   SING  N  N   90  
6O6  O9   C31  SING  N  N   91  
6O6  C30  C31  SING  N  N   92  
6O6  C26  C27  SING  N  N   93  
6O6  O8   C32  SING  N  N   94  
6O6  C31  C32  SING  N  N   95  
6O6  C32  C33  SING  N  N   96  
6O6  C    H1   SING  N  N   97  
6O6  N1   H2   SING  N  N   98  
6O6  C1   H3   SING  N  N   99  
6O6  N    H4   SING  N  N  100  
6O6  C3   H5   SING  N  N  101  
6O6  C4   H6   SING  N  N  102  
6O6  C4   H7   SING  N  N  103  
6O6  C18  H8   SING  N  N  104  
6O6  C6   H9   SING  N  N  105  
6O6  C9   H10  SING  N  N  106  
6O6  C10  H11  SING  N  N  107  
6O6  C11  H12  SING  N  N  108  
6O6  C14  H13  SING  N  N  109  
6O6  C14  H14  SING  N  N  110  
6O6  C14  H15  SING  N  N  111  
6O6  C12  H16  SING  N  N  112  
6O6  C16  H17  SING  N  N  113  
6O6  C16  H18  SING  N  N  114  
6O6  C15  H19  SING  N  N  115  
6O6  C15  H20  SING  N  N  116  
6O6  C15  H21  SING  N  N  117  
6O6  C21  H22  SING  N  N  118  
6O6  C22  H23  SING  N  N  119  
6O6  C23  H24  SING  N  N  120  
6O6  C23  H25  SING  N  N  121  
6O6  C24  H26  SING  N  N  122  
6O6  C28  H27  SING  N  N  123  
6O6  C29  H28  SING  N  N  124  
6O6  C29  H29  SING  N  N  125  
6O6  C30  H30  SING  N  N  126  
6O6  C34  H31  SING  N  N  127  
6O6  C35  H32  SING  N  N  128  
6O6  C35  H33  SING  N  N  129  
6O6  C40  H34  SING  N  N  130  
6O6  C40  H35  SING  N  N  131  
6O6  C40  H36  SING  N  N  132  
6O6  O11  H37  SING  N  N  133  
6O6  C37  H38  SING  N  N  134  
6O6  O13  H39  SING  N  N  135  
6O6  C38  H40  SING  N  N  136  
6O6  C39  H41  SING  N  N  137  
6O6  C39  H42  SING  N  N  138  
6O6  C39  H43  SING  N  N  139  
6O6  O9   H44  SING  N  N  140  
6O6  C31  H45  SING  N  N  141  
6O6  C32  H46  SING  N  N  142  
6O6  C33  H47  SING  N  N  143  
6O6  C33  H48  SING  N  N  144  
6O6  C33  H49  SING  N  N  145  
6O6  C25  H50  SING  N  N  146  
6O6  O6   H51  SING  N  N  147  
6O6  C26  H52  SING  N  N  148  
6O6  C27  H53  SING  N  N  149  
6O6  C27  H54  SING  N  N  150  
6O6  C27  H55  SING  N  N  151  
6O6  O15  H56  SING  N  N  152  
6O6  C44  H57  SING  N  N  153  
6O6  C59  H58  SING  N  N  154  
6O6  C59  H59  SING  N  N  155  
6O6  C59  H60  SING  N  N  156  
6O6  O23  H61  SING  N  N  157  
6O6  C46  H62  SING  N  N  158  
6O6  C47  H63  SING  N  N  159  
6O6  C47  H64  SING  N  N  160  
6O6  C48  H65  SING  N  N  161  
6O6  C49  H66  SING  N  N  162  
6O6  O18  H67  SING  N  N  163  
6O6  C50  H68  SING  N  N  164  
6O6  C51  H69  SING  N  N  165  
6O6  C51  H70  SING  N  N  166  
6O6  C51  H71  SING  N  N  167  
6O6  C52  H72  SING  N  N  168  
6O6  C53  H73  SING  N  N  169  
6O6  C53  H74  SING  N  N  170  
6O6  C54  H75  SING  N  N  171  
6O6  O22  H76  SING  N  N  172  
6O6  C55  H77  SING  N  N  173  
6O6  O21  H78  SING  N  N  174  
6O6  C56  H79  SING  N  N  175  
6O6  C57  H80  SING  N  N  176  
6O6  C57  H81  SING  N  N  177  
6O6  C57  H82  SING  N  N  178  
#   #
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
6O6  SMILES            ACDLabs               12.01  "C1(Cc5c(C(C1OC2OC(C(C(C2)OC3OC(C(C(C3)OC4OC(C(C(C4)(C)O)O)C)O)C)O)C)=O)c(c6c(c5)cc(c(c6O)C)OC7CC(C(O)C(C)O7)OC8CC(O)C(O)C(O8)C)O)C(OC)C(NC(Cc9cnc%10c9cccc%10)C(OC)=O)=O"  
6O6  InChI             InChI                 1.03   "InChI=1S/C61H82N2O24/c1-24-38(83-43-19-39(51(67)26(3)79-43)84-42-18-37(64)50(66)25(2)78-42)17-31-14-30-15-34(57(76-8)59(73)63-36(60(74)77-9)16-32-23-62-35-13-11-10-12-33(32)35)56(55(71)48(30)54(70)47(31)49(24)65)87-45-21-40(52(68)28(5)81-45)85-44-20-41(53(69)27(4)80-44)86-46-22-61(7,75)58(72)29(6)82-46/h10-14,17,23,25-29,34,36-37,39-46,50-53,56-58,62,64-70,72,75H,15-16,18-22H2,1-9H3,(H,63,73)/t25-,26-,27-,28-,29-,34-,36+,37-,39-,40-,41-,42+,43+,44+,45+,46+,50-,51-,52-,53+,56+,57+,58-,61+/m1/s1"  
6O6  InChIKey          InChI                 1.03   HDFPUIGVWMMVMM-CPYVCCANSA-N  
6O6  SMILES_CANONICAL  CACTVS                3.385  "CO[C@@H]([C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]6C[C@@H](O[C@H]7C[C@@H](O[C@H]8C[C@](C)(O)[C@H](O)[C@@H](C)O8)[C@@H](O)[C@@H](C)O7)[C@H](O)[C@@H](C)O6)C(=O)N[C@@H](Cc9c[nH]c%10ccccc9%10)C(=O)OC"  
6O6  SMILES            CACTVS                3.385  "CO[CH]([CH]1Cc2cc3cc(O[CH]4C[CH](O[CH]5C[CH](O)[CH](O)[CH](C)O5)[CH](O)[CH](C)O4)c(C)c(O)c3c(O)c2C(=O)[CH]1O[CH]6C[CH](O[CH]7C[CH](O[CH]8C[C](C)(O)[CH](O)[CH](C)O8)[CH](O)[CH](C)O7)[CH](O)[CH](C)O6)C(=O)N[CH](Cc9c[nH]c%10ccccc9%10)C(=O)OC"  
6O6  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.4  "Cc1c(cc2cc3c(c(c2c1O)O)C(=O)[C@H]([C@@H](C3)[C@@H](C(=O)N[C@@H](Cc4c[nH]c5c4cccc5)C(=O)OC)OC)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)O[C@H]7C[C@H]([C@H]([C@H](O7)C)O)O[C@H]8C[C@]([C@@H]([C@H](O8)C)O)(C)O)O[C@H]9C[C@H]([C@@H]([C@H](O9)C)O)O[C@H]1C[C@H]([C@@H]([C@H](O1)C)O)O"  
6O6  SMILES            "OpenEye OEToolkits"  2.0.4  "Cc1c(cc2cc3c(c(c2c1O)O)C(=O)C(C(C3)C(C(=O)NC(Cc4c[nH]c5c4cccc5)C(=O)OC)OC)OC6CC(C(C(O6)C)O)OC7CC(C(C(O7)C)O)OC8CC(C(C(O8)C)O)(C)O)OC9CC(C(C(O9)C)O)OC1CC(C(C(O1)C)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
6O6  "SYSTEMATIC NAME"  ACDLabs               12.01  "methyl (2S)-2-({(2S)-2-[(2R,3S)-3-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4-{[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-7-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-2-methoxyacetyl}amino)-3-(1H-indol-3-yl)propanoate (non-preferred name)"  
6O6  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.4  "methyl (2~{S})-2-[[(2~{S})-2-[(2~{R},3~{S})-3-[(2~{S},4~{R},5~{R},6~{R})-4-[(2~{S},4~{R},5~{S},6~{R})-4-[(2~{S},4~{S},5~{R},6~{R})-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-5-oxidanyl-oxan-2-yl]oxy-6-methyl-5-oxidanyl-oxan-2-yl]oxy-6-methyl-7-[(2~{S},4~{R},5~{R},6~{R})-6-methyl-4-[(2~{S},4~{R},5~{S},6~{R})-6-methyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-oxan-2-yl]oxy-5,10-bis(oxidanyl)-4-oxidanylidene-2,3-dihydro-1~{H}-anthracen-2-yl]-2-methoxy-ethanoyl]amino]-3-(1~{H}-indol-3-yl)propanoate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
6O6  "Create component"  2016-05-12  RCSB  
6O6  "Initial release"   2016-09-14  RCSB  
6O6  "Modify synonyms"   2021-03-13  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     6O6
_pdbx_chem_comp_synonyms.name        "methyl (2S)-2-({(2S)-2-[(2R,3S)-3-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4-{[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-7-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-2-methoxyacetyl}amino)-3-(1H-indol-3-yl)propanoate (non-preferred name)"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
##
