data_BKR
#

_chem_comp.id                                   BKR
_chem_comp.name                                 Deacetyltaxol
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C45 H49 N O13"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-02-14
_chem_comp.pdbx_modified_date                   2020-02-21
_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                       811.869
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    BKR
_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       6JBL
_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
BKR  O14  O1   O  0  1  N  N  N  -18.973  108.909  -18.907  -4.420  -1.749  -0.548  O14  BKR    1  
BKR  C30  C1   C  0  1  N  N  N  -19.152  108.305  -17.847  -4.812  -1.033   0.352  C30  BKR    2  
BKR  C31  C2   C  0  1  Y  N  N  -19.055  109.024  -16.534  -5.493  -1.623   1.524  C31  BKR    3  
BKR  C36  C3   C  0  1  Y  N  N  -17.897  109.720  -16.194  -5.688  -3.003   1.599  C36  BKR    4  
BKR  C35  C4   C  0  1  Y  N  N  -17.813  110.385  -14.966  -6.324  -3.548   2.696  C35  BKR    5  
BKR  C34  C5   C  0  1  Y  N  N  -18.896  110.351  -14.077  -6.769  -2.729   3.718  C34  BKR    6  
BKR  C33  C6   C  0  1  Y  N  N  -20.060  109.649  -14.418  -6.580  -1.360   3.649  C33  BKR    7  
BKR  C32  C7   C  0  1  Y  N  N  -20.138  108.984  -15.648  -5.939  -0.803   2.562  C32  BKR    8  
BKR  N1   N1   N  0  1  N  N  N  -19.451  107.004  -17.775  -4.621   0.300   0.284  N1   BKR    9  
BKR  C29  C8   C  0  1  N  N  S  -19.633  106.151  -18.937  -3.941   0.884  -0.874  C29  BKR   10  
BKR  C37  C9   C  0  1  Y  N  N  -18.313  105.772  -19.490  -4.939   1.117  -1.979  C37  BKR   11  
BKR  C42  C10  C  0  1  Y  N  N  -17.250  105.467  -18.638  -4.592   0.856  -3.291  C42  BKR   12  
BKR  C41  C11  C  0  1  Y  N  N  -16.009  105.103  -19.175  -5.508   1.070  -4.304  C41  BKR   13  
BKR  C40  C12  C  0  1  Y  N  N  -15.830  105.046  -20.564  -6.771   1.545  -4.005  C40  BKR   14  
BKR  C39  C13  C  0  1  Y  N  N  -16.897  105.347  -21.421  -7.119   1.806  -2.693  C39  BKR   15  
BKR  C38  C14  C  0  1  Y  N  N  -18.134  105.712  -20.882  -6.205   1.586  -1.679  C38  BKR   16  
BKR  C28  C15  C  0  1  N  N  R  -20.451  104.932  -18.521  -3.304   2.217  -0.473  C28  BKR   17  
BKR  O13  O2   O  0  1  N  N  N  -21.815  105.287  -18.287  -4.320   3.111  -0.016  O13  BKR   18  
BKR  C27  C16  C  0  1  N  N  N  -20.447  103.878  -19.576  -2.305   1.984   0.631  C27  BKR   19  
BKR  O12  O3   O  0  1  N  N  N  -20.944  104.130  -20.652  -2.496   2.455   1.727  O12  BKR   20  
BKR  O11  O4   O  0  1  N  N  N  -19.849  102.593  -19.276  -1.204   1.253   0.397  O11  BKR   21  
BKR  C26  C17  C  0  1  N  N  S  -19.722  101.674  -20.353  -0.265   1.066   1.533  C26  BKR   22  
BKR  C43  C18  C  0  1  N  N  N  -18.233  101.417  -20.560   0.426  -0.221   1.278  C43  BKR   23  
BKR  C25  C19  C  0  1  N  N  N  -20.537  100.429  -20.063   0.720   2.249   1.434  C25  BKR   24  
BKR  C44  C20  C  0  1  N  N  N  -21.846  100.614  -19.330   0.367   3.541   0.707  C44  BKR   25  
BKR  C24  C21  C  0  1  N  N  N  -20.071   99.209  -20.461   1.849   2.116   2.166  C24  BKR   26  
BKR  C45  C22  C  0  1  N  N  N  -18.962   99.135  -21.513   2.065   0.815   2.898  C45  BKR   27  
BKR  C47  C23  C  0  1  N  N  N  -18.496   97.731  -21.972   3.449   0.678   3.529  C47  BKR   28  
BKR  C46  C24  C  0  1  N  N  N  -19.519   99.668  -22.838   1.054   0.756   4.030  C46  BKR   29  
BKR  C1   C25  C  0  1  N  N  S  -17.817   99.968  -20.894   1.861  -0.292   1.950  C1   BKR   30  
BKR  O1   O5   O  0  1  N  N  N  -16.841  100.081  -21.921   1.886  -1.472   2.708  O1   BKR   31  
BKR  C21  C26  C  0  1  N  N  R  -20.601   97.971  -19.789   2.882   3.290   2.000  C21  BKR   32  
BKR  O9   O6   O  0  1  N  N  N  -21.537   97.355  -20.688   3.946   3.223   2.986  O9   BKR   33  
BKR  C20  C27  C  0  1  N  N  N  -19.502   97.032  -19.307   3.454   3.157   0.626  C20  BKR   34  
BKR  O8   O7   O  0  1  N  N  N  -19.488   95.872  -19.725   3.446   4.233  -0.095  O8   BKR   35  
BKR  C18  C28  C  0  1  N  N  S  -18.437   97.425  -18.286   3.887   1.874   0.039  C18  BKR   36  
BKR  C19  C29  C  0  1  N  N  N  -17.388   96.284  -18.372   5.080   1.399   1.015  C19  BKR   37  
BKR  C17  C30  C  0  1  N  N  S  -19.244   97.341  -16.980   4.729   2.178  -1.206  C17  BKR   38  
BKR  O7   O8   O  0  1  N  N  N  -19.980   96.118  -16.891   5.636   1.165  -1.517  O7   BKR   39  
BKR  C16  C31  C  0  1  N  N  N  -18.388   97.404  -15.736   3.779   2.454  -2.390  C16  BKR   40  
BKR  C15  C32  C  0  1  N  N  R  -17.393   98.548  -15.784   3.077   1.195  -2.789  C15  BKR   41  
BKR  O6   O9   O  0  1  N  N  N  -16.043   98.094  -15.798   3.919   0.088  -3.178  O6   BKR   42  
BKR  C14  C33  C  0  1  N  N  N  -15.693   98.823  -16.967   3.626  -0.677  -2.069  C14  BKR   43  
BKR  C11  C34  C  0  1  N  N  S  -17.138   99.304  -17.085   2.624   0.377  -1.546  C11  BKR   44  
BKR  O4   O10  O  0  1  N  N  N  -17.181  100.711  -16.841   1.207  -0.108  -1.673  O4   BKR   45  
BKR  C12  C35  C  0  1  N  N  N  -18.404  101.398  -16.513   0.832  -0.590  -2.868  C12  BKR   46  
BKR  C13  C36  C  0  1  N  N  N  -18.339  102.878  -16.352  -0.573  -1.094  -3.070  C13  BKR   47  
BKR  O5   O11  O  0  1  N  N  N  -19.422  100.754  -16.394   1.622  -0.619  -3.782  O5   BKR   48  
BKR  C10  C37  C  0  1  N  N  R  -17.883   98.901  -18.407   2.955   0.831  -0.169  C10  BKR   49  
BKR  C2   C38  C  0  1  N  N  S  -17.080   99.347  -19.703   2.977  -0.422   0.813  C2   BKR   50  
BKR  O2   O12  O  0  1  N  N  N  -16.193  100.462  -19.451   2.664  -1.606   0.086  O2   BKR   51  
BKR  C3   C39  C  0  1  N  N  N  -14.730  100.394  -19.585   3.218  -2.755   0.522  C3   BKR   52  
BKR  O3   O13  O  0  1  N  N  N  -14.220   99.498  -20.237   3.947  -2.747   1.494  O3   BKR   53  
BKR  C4   C40  C  0  1  Y  N  N  -13.860  101.442  -18.922   2.939  -4.023  -0.183  C4   BKR   54  
BKR  C9   C41  C  0  1  Y  N  N  -12.614  101.758  -19.475   2.107  -4.034  -1.304  C9   BKR   55  
BKR  C8   C42  C  0  1  Y  N  N  -11.793  102.732  -18.889   1.850  -5.222  -1.957  C8   BKR   56  
BKR  C7   C43  C  0  1  Y  N  N  -12.223  103.398  -17.731   2.416  -6.400  -1.503  C7   BKR   57  
BKR  C6   C44  C  0  1  Y  N  N  -13.459  103.086  -17.169   3.242  -6.396  -0.393  C6   BKR   58  
BKR  C5   C45  C  0  1  Y  N  N  -14.270  102.119  -17.758   3.511  -5.215   0.266  C5   BKR   59  
BKR  H1   H1   H  0  1  N  N  N  -17.063  109.746  -16.879  -5.341  -3.643   0.802  H1   BKR   60  
BKR  H2   H2   H  0  1  N  N  N  -16.915  110.924  -14.703  -6.475  -4.615   2.756  H2   BKR   61  
BKR  H3   H3   H  0  1  N  N  N  -18.834  110.866  -13.130  -7.267  -3.160   4.574  H3   BKR   62  
BKR  H4   H4   H  0  1  N  N  N  -20.895  109.621  -13.734  -6.931  -0.726   4.450  H4   BKR   63  
BKR  H5   H5   H  0  1  N  N  N  -21.033  108.441  -15.913  -5.788   0.265   2.511  H5   BKR   64  
BKR  H6   H6   H  0  1  N  N  N  -19.555  106.594  -16.869  -4.934   0.872   1.002  H6   BKR   65  
BKR  H7   H7   H  0  1  N  N  N  -20.197  106.700  -19.706  -3.166   0.202  -1.223  H7   BKR   66  
BKR  H8   H8   H  0  1  N  N  N  -17.384  105.512  -17.567  -3.605   0.486  -3.525  H8   BKR   67  
BKR  H9   H9   H  0  1  N  N  N  -15.187  104.865  -18.516  -5.236   0.867  -5.329  H9   BKR   68  
BKR  H10  H10  H  0  1  N  N  N  -14.870  104.770  -20.974  -7.486   1.712  -4.796  H10  BKR   69  
BKR  H11  H11  H  0  1  N  N  N  -16.764  105.297  -22.492  -8.107   2.172  -2.458  H11  BKR   70  
BKR  H12  H12  H  0  1  N  N  N  -18.957  105.949  -21.540  -6.476   1.789  -0.654  H12  BKR   71  
BKR  H13  H13  H  0  1  N  N  N  -20.013  104.517  -17.602  -2.798   2.651  -1.335  H13  BKR   72  
BKR  H14  H14  H  0  1  N  N  N  -22.336  105.065  -19.050  -4.813   2.788   0.751  H14  BKR   73  
BKR  H15  H15  H  0  1  N  N  N  -20.117  102.133  -21.271  -0.877   1.173   2.371  H15  BKR   74  
BKR  H16  H16  H  0  1  N  N  N  -17.713  101.708  -19.635  -0.117  -1.009   1.767  H16  BKR   75  
BKR  H17  H17  H  0  1  N  N  N  -17.896  102.059  -21.387   0.514  -0.533   0.278  H17  BKR   76  
BKR  H19  H19  H  0  1  N  N  N  -22.001  101.682  -19.119  -0.643   3.466   0.302  H19  BKR   77  
BKR  H20  H20  H  0  1  N  N  N  -22.671  100.240  -19.954   0.417   4.377   1.405  H20  BKR   78  
BKR  H21  H21  H  0  1  N  N  N  -21.819  100.054  -18.384   1.073   3.705  -0.107  H21  BKR   79  
BKR  H23  H23  H  0  1  N  N  N  -18.057   97.193  -21.119   4.185   0.475   2.751  H23  BKR   80  
BKR  H24  H24  H  0  1  N  N  N  -19.358   97.166  -22.357   3.708   1.605   4.041  H24  BKR   81  
BKR  H25  H25  H  0  1  N  N  N  -17.742   97.836  -22.766   3.442  -0.143   4.246  H25  BKR   82  
BKR  H26  H26  H  0  1  N  N  N  -19.905  100.688  -22.691   1.251  -0.121   4.648  H26  BKR   83  
BKR  H27  H27  H  0  1  N  N  N  -18.718   99.684  -23.592   1.138   1.656   4.640  H27  BKR   84  
BKR  H28  H28  H  0  1  N  N  N  -20.334   99.014  -23.183   0.048   0.690   3.616  H28  BKR   85  
BKR  H29  H29  H  0  1  N  N  N  -16.103  100.587  -21.603   1.761  -2.276   2.187  H29  BKR   86  
BKR  H30  H30  H  0  1  N  N  N  -21.154   98.299  -18.897   2.311   4.196   2.109  H30  BKR   87  
BKR  H31  H31  H  0  1  N  N  N  -21.290   96.449  -20.830   4.598   3.932   2.909  H31  BKR   88  
BKR  H32  H32  H  0  1  N  N  N  -16.571   96.482  -17.663   4.810   1.614   2.049  H32  BKR   89  
BKR  H33  H33  H  0  1  N  N  N  -17.867   95.326  -18.121   5.241   0.328   0.897  H33  BKR   90  
BKR  H34  H34  H  0  1  N  N  N  -16.983   96.235  -19.393   5.994   1.935   0.759  H34  BKR   91  
BKR  H35  H35  H  0  1  N  N  N  -19.944   98.189  -16.960   5.341   3.084  -0.997  H35  BKR   92  
BKR  H36  H36  H  0  1  N  N  N  -20.025   95.712  -17.749   6.173   1.345  -2.300  H36  BKR   93  
BKR  H37  H37  H  0  1  N  N  N  -19.042   97.540  -14.862   3.057   3.229  -2.173  H37  BKR   94  
BKR  H38  H38  H  0  1  N  N  N  -17.836   96.458  -15.637   4.397   2.774  -3.259  H38  BKR   95  
BKR  H39  H39  H  0  1  N  N  N  -17.579   99.254  -14.962   2.268   1.393  -3.387  H39  BKR   96  
BKR  H40  H40  H  0  1  N  N  N  -15.357   98.196  -17.806   3.123  -1.592  -2.382  H40  BKR   97  
BKR  H41  H41  H  0  1  N  N  N  -14.963   99.627  -16.795   4.426  -0.867  -1.466  H41  BKR   98  
BKR  H42  H42  H  0  1  N  N  N  -19.341  103.266  -16.115  -1.209  -0.274  -3.406  H42  BKR   99  
BKR  H43  H43  H  0  1  N  N  N  -17.647  103.128  -15.535  -0.572  -1.883  -3.822  H43  BKR  100  
BKR  H44  H44  H  0  1  N  N  N  -17.981  103.333  -17.287  -0.957  -1.488  -2.130  H44  BKR  101  
BKR  H45  H45  H  0  1  N  N  N  -18.785   99.531  -18.417   1.985   1.330   0.092  H45  BKR  102  
BKR  H46  H46  H  0  1  N  N  N  -16.501   98.482  -20.059   3.940  -0.617   1.276  H46  BKR  103  
BKR  H47  H47  H  0  1  N  N  N  -12.280  101.245  -20.365   1.664  -3.115  -1.658  H47  BKR  104  
BKR  H48  H48  H  0  1  N  N  N  -10.834  102.969  -19.327   1.207  -5.232  -2.823  H48  BKR  105  
BKR  H49  H49  H  0  1  N  N  N  -11.597  104.151  -17.276   2.212  -7.327  -2.018  H49  BKR  106  
BKR  H50  H50  H  0  1  N  N  N  -13.789  103.595  -16.275   3.681  -7.320  -0.044  H50  BKR  107  
BKR  H51  H51  H  0  1  N  N  N  -15.227  101.885  -17.315   4.160  -5.212   1.130  H51  BKR  108  
#   #
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
BKR  C46  C45  SING  N  N    1  
BKR  C47  C45  SING  N  N    2  
BKR  O1   C1   SING  N  N    3  
BKR  C45  C1   SING  N  N    4  
BKR  C45  C24  SING  N  N    5  
BKR  C39  C38  DOUB  Y  N    6  
BKR  C39  C40  SING  Y  N    7  
BKR  C1   C43  SING  N  N    8  
BKR  C1   C2   SING  N  N    9  
BKR  C38  C37  SING  Y  N   10  
BKR  O9   C21  SING  N  N   11  
BKR  O12  C27  DOUB  N  N   12  
BKR  C40  C41  DOUB  Y  N   13  
BKR  C43  C26  SING  N  N   14  
BKR  C24  C25  DOUB  N  N   15  
BKR  C24  C21  SING  N  N   16  
BKR  C26  C25  SING  N  N   17  
BKR  C26  O11  SING  N  N   18  
BKR  O3   C3   DOUB  N  N   19  
BKR  C25  C44  SING  N  N   20  
BKR  C21  C20  SING  N  N   21  
BKR  O8   C20  DOUB  N  N   22  
BKR  C2   O2   SING  N  N   23  
BKR  C2   C10  SING  N  N   24  
BKR  C3   O2   SING  N  N   25  
BKR  C3   C4   SING  N  N   26  
BKR  C27  O11  SING  N  N   27  
BKR  C27  C28  SING  N  N   28  
BKR  C37  C29  SING  N  N   29  
BKR  C37  C42  DOUB  Y  N   30  
BKR  C9   C4   DOUB  Y  N   31  
BKR  C9   C8   SING  Y  N   32  
BKR  C20  C18  SING  N  N   33  
BKR  C41  C42  SING  Y  N   34  
BKR  C29  C28  SING  N  N   35  
BKR  C29  N1   SING  N  N   36  
BKR  C4   C5   SING  Y  N   37  
BKR  O14  C30  DOUB  N  N   38  
BKR  C8   C7   DOUB  Y  N   39  
BKR  C28  O13  SING  N  N   40  
BKR  C10  C18  SING  N  N   41  
BKR  C10  C11  SING  N  N   42  
BKR  C19  C18  SING  N  N   43  
BKR  C18  C17  SING  N  N   44  
BKR  C30  N1   SING  N  N   45  
BKR  C30  C31  SING  N  N   46  
BKR  C5   C6   DOUB  Y  N   47  
BKR  C7   C6   SING  Y  N   48  
BKR  C11  C14  SING  N  N   49  
BKR  C11  O4   SING  N  N   50  
BKR  C11  C15  SING  N  N   51  
BKR  C17  O7   SING  N  N   52  
BKR  C17  C16  SING  N  N   53  
BKR  C14  O6   SING  N  N   54  
BKR  O4   C12  SING  N  N   55  
BKR  C31  C36  DOUB  Y  N   56  
BKR  C31  C32  SING  Y  N   57  
BKR  C12  O5   DOUB  N  N   58  
BKR  C12  C13  SING  N  N   59  
BKR  C36  C35  SING  Y  N   60  
BKR  O6   C15  SING  N  N   61  
BKR  C15  C16  SING  N  N   62  
BKR  C32  C33  DOUB  Y  N   63  
BKR  C35  C34  DOUB  Y  N   64  
BKR  C33  C34  SING  Y  N   65  
BKR  C36  H1   SING  N  N   66  
BKR  C35  H2   SING  N  N   67  
BKR  C34  H3   SING  N  N   68  
BKR  C33  H4   SING  N  N   69  
BKR  C32  H5   SING  N  N   70  
BKR  N1   H6   SING  N  N   71  
BKR  C29  H7   SING  N  N   72  
BKR  C42  H8   SING  N  N   73  
BKR  C41  H9   SING  N  N   74  
BKR  C40  H10  SING  N  N   75  
BKR  C39  H11  SING  N  N   76  
BKR  C38  H12  SING  N  N   77  
BKR  C28  H13  SING  N  N   78  
BKR  O13  H14  SING  N  N   79  
BKR  C26  H15  SING  N  N   80  
BKR  C43  H16  SING  N  N   81  
BKR  C43  H17  SING  N  N   82  
BKR  C44  H19  SING  N  N   83  
BKR  C44  H20  SING  N  N   84  
BKR  C44  H21  SING  N  N   85  
BKR  C47  H23  SING  N  N   86  
BKR  C47  H24  SING  N  N   87  
BKR  C47  H25  SING  N  N   88  
BKR  C46  H26  SING  N  N   89  
BKR  C46  H27  SING  N  N   90  
BKR  C46  H28  SING  N  N   91  
BKR  O1   H29  SING  N  N   92  
BKR  C21  H30  SING  N  N   93  
BKR  O9   H31  SING  N  N   94  
BKR  C19  H32  SING  N  N   95  
BKR  C19  H33  SING  N  N   96  
BKR  C19  H34  SING  N  N   97  
BKR  C17  H35  SING  N  N   98  
BKR  O7   H36  SING  N  N   99  
BKR  C16  H37  SING  N  N  100  
BKR  C16  H38  SING  N  N  101  
BKR  C15  H39  SING  N  N  102  
BKR  C14  H40  SING  N  N  103  
BKR  C14  H41  SING  N  N  104  
BKR  C13  H42  SING  N  N  105  
BKR  C13  H43  SING  N  N  106  
BKR  C13  H44  SING  N  N  107  
BKR  C10  H45  SING  N  N  108  
BKR  C2   H46  SING  N  N  109  
BKR  C9   H47  SING  N  N  110  
BKR  C8   H48  SING  N  N  111  
BKR  C7   H49  SING  N  N  112  
BKR  C6   H50  SING  N  N  113  
BKR  C5   H51  SING  N  N  114  
#   #
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
BKR  SMILES            ACDLabs               12.01  "O=C(NC(C(O)C(OC3C(C)=C4C(C(C2(C(O)CC1OCC1(OC(=O)C)C2C(C(C3)(C4(C)C)O)OC(c5ccccc5)=O)C)=O)O)=O)c6ccccc6)c7ccccc7"  
BKR  InChI             InChI                 1.03   "InChI=1S/C45H49NO13/c1-24-29(57-41(54)35(50)33(26-15-9-6-10-16-26)46-39(52)27-17-11-7-12-18-27)22-45(55)38(58-40(53)28-19-13-8-14-20-28)36-43(5,37(51)34(49)32(24)42(45,3)4)30(48)21-31-44(36,23-56-31)59-25(2)47/h6-20,29-31,33-36,38,48-50,55H,21-23H2,1-5H3,(H,46,52)/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1"  
BKR  InChIKey          InChI                 1.03   TYLVGQKNNUHXIP-MHHARFCSSA-N  
BKR  SMILES_CANONICAL  CACTVS                3.385  "CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C([C@@H](O)C3=O)C5(C)C)C"  
BKR  SMILES            CACTVS                3.385  "CC(=O)O[C]12CO[CH]1C[CH](O)[C]3(C)[CH]2[CH](OC(=O)c4ccccc4)[C]5(O)C[CH](OC(=O)[CH](O)[CH](NC(=O)c6ccccc6)c7ccccc7)C(=C([CH](O)C3=O)C5(C)C)C"  
BKR  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](c5ccccc5)NC(=O)c6ccccc6)O)O)OC(=O)c7ccccc7)(CO4)OC(=O)C)O)C)O"  
BKR  SMILES            "OpenEye OEToolkits"  2.0.6  "CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(c5ccccc5)NC(=O)c6ccccc6)O)O)OC(=O)c7ccccc7)(CO4)OC(=O)C)O)C)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
BKR  "SYSTEMATIC NAME"  ACDLabs               12.01  "(2beta,5beta,7alpha,8alpha,10alpha,13alpha)-4-(acetyloxy)-13-({(2R,3S)-3-[(benzenecarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7,10-trihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate"  
BKR  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "[(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{R},15~{S})-4-acetyloxy-15-[(2~{R},3~{S})-3-benzamido-2-oxidanyl-3-phenyl-propanoyl]oxy-10,14,16,16-tetramethyl-1,9,12-tris(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl] benzoate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
BKR  "Create component"  2019-02-14  PDBJ  
BKR  "Initial release"   2020-02-26  RCSB  
##
