data_AJP
#

_chem_comp.id                                   AJP
_chem_comp.name                                 Digitonin
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C56 H92 O29"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2017-07-18
_chem_comp.pdbx_modified_date                   2021-08-12
_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                       1229.312
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    AJP
_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       7ETW
_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
AJP  C01  C1   C  0  1  N  N  N   96.333   99.977  111.038   15.450   3.497   0.720  C01  AJP    1  
AJP  C02  C2   C  0  1  N  N  R   97.122  100.312  112.290   14.497   2.912  -0.324  C02  AJP    2  
AJP  C03  C3   C  0  1  N  N  N   96.417   99.772  113.520   13.086   3.462  -0.094  C03  AJP    3  
AJP  C04  C4   C  0  1  N  N  N   97.085  100.264  114.793   12.130   2.819  -1.105  C04  AJP    4  
AJP  C05  C5   C  0  1  N  N  R   97.269  101.769  114.765   12.207   1.301  -0.976  C05  AJP    5  
AJP  C06  C6   C  0  1  N  N  S   98.077  102.209  115.955   11.290   0.635  -2.019  C06  AJP    6  
AJP  C07  C7   C  0  1  N  N  R   97.624  103.632  116.176   10.719  -0.598  -1.286  C07  AJP    7  
AJP  C08  C8   C  0  1  N  N  R   96.391  103.814  115.305   11.344  -0.506   0.143  C08  AJP    8  
AJP  O09  O1   O  0  1  N  N  N   96.042  102.503  114.857   11.695   0.884   0.301  O09  AJP    9  
AJP  C10  C9   C  0  1  N  N  S   95.368  104.555  116.165   10.205  -0.842   1.136  C10  AJP   10  
AJP  C11  C10  C  0  1  N  N  S   96.267  105.179  117.226    9.012  -1.227   0.269  C11  AJP   11  
AJP  C12  C11  C  0  1  N  N  S   97.212  104.051  117.574    9.225  -0.393  -1.023  C12  AJP   12  
AJP  C13  C12  C  0  1  N  N  N   98.347  104.611  118.400    8.288  -0.955  -2.077  C13  AJP   13  
AJP  C14  C13  C  0  1  N  N  N   97.774  105.291  119.631    6.850  -0.718  -1.588  C14  AJP   14  
AJP  C15  C14  C  0  1  N  N  S   96.871  106.446  119.224    6.611  -1.367  -0.229  C15  AJP   15  
AJP  C16  C15  C  0  1  N  N  R   95.687  105.879  118.447    7.638  -0.888   0.810  C16  AJP   16  
AJP  C17  C16  C  0  1  N  N  N   94.684  106.947  118.056    7.390  -1.615   2.132  C17  AJP   17  
AJP  C18  C17  C  0  1  N  N  N   94.284  107.756  119.277    5.978  -1.300   2.630  C18  AJP   18  
AJP  C19  C18  C  0  1  N  N  S   95.516  108.383  119.902    4.954  -1.768   1.594  C19  AJP   19  
AJP  C20  C19  C  0  1  N  N  S   96.477  107.325  120.408    5.202  -1.045   0.268  C20  AJP   20  
AJP  C21  C20  C  0  1  N  N  N   97.690  108.054  120.964    4.177  -1.516  -0.766  C21  AJP   21  
AJP  C22  C21  C  0  1  N  N  R   97.316  108.938  122.144    2.765  -1.202  -0.268  C22  AJP   22  
AJP  C23  C22  C  0  1  N  N  R   96.242  109.951  121.778    2.519  -1.925   1.058  C23  AJP   23  
AJP  C24  C23  C  0  1  N  N  N   95.086  109.357  120.988    3.543  -1.453   2.093  C24  AJP   24  
AJP  O25  O2   O  0  1  N  N  N   95.725  110.533  122.970    1.201  -1.630   1.523  O25  AJP   25  
AJP  C26  C24  C  0  1  N  N  R   95.411  111.895  122.720    0.375  -2.784   1.698  C26  AJP   26  
AJP  C27  C25  C  0  1  N  N  R   94.498  112.484  123.775   -0.910  -2.386   2.429  C27  AJP   27  
AJP  C28  C26  C  0  1  N  N  R   94.108  113.872  123.300   -1.816  -3.614   2.559  C28  AJP   28  
AJP  C29  C27  C  0  1  N  N  R   95.356  114.705  123.031   -2.093  -4.180   1.163  C29  AJP   29  
AJP  C30  C28  C  0  1  N  N  R   96.349  113.946  122.160   -0.762  -4.509   0.481  C30  AJP   30  
AJP  O31  O3   O  0  1  N  N  N   96.603  112.661  122.709    0.044  -3.331   0.420  O31  AJP   31  
AJP  C32  C29  C  0  1  N  N  N   97.673  114.683  122.046   -1.028  -5.019  -0.937  C32  AJP   32  
AJP  O33  O4   O  0  1  N  N  N   97.463  115.996  121.518    0.202  -5.433  -1.533  O33  AJP   33  
AJP  O34  O5   O  0  1  N  N  N   95.977  115.039  124.268   -2.801  -3.211   0.387  O34  AJP   34  
AJP  C35  C30  C  0  1  N  N  S   96.194  116.439  124.438   -4.222  -3.351   0.440  C35  AJP   35  
AJP  C36  C31  C  0  1  N  N  R   96.227  116.730  125.928   -4.880  -2.123  -0.196  C36  AJP   36  
AJP  C37  C32  C  0  1  N  N  S   96.617  118.174  126.198   -6.400  -2.307  -0.190  C37  AJP   37  
AJP  C38  C33  C  0  1  N  N  R   97.901  118.506  125.463   -6.750  -3.603  -0.929  C38  AJP   38  
AJP  C39  C34  C  0  1  N  N  R   97.723  118.202  123.985   -6.020  -4.773  -0.265  C39  AJP   39  
AJP  O40  O6   O  0  1  N  N  N   97.431  116.816  123.837   -4.613  -4.524  -0.277  O40  AJP   40  
AJP  C41  C35  C  0  1  N  N  N   98.966  118.562  123.181   -6.317  -6.062  -1.035  C41  AJP   41  
AJP  O42  O7   O  0  1  N  N  N  100.132  118.457  124.004   -5.732  -7.171  -0.349  O42  AJP   42  
AJP  O43  O8   O  0  1  N  N  N   98.232  119.885  125.645   -8.160  -3.822  -0.868  O43  AJP   43  
AJP  O44  O9   O  0  1  N  N  N   96.793  118.377  127.596   -7.019  -1.200  -0.848  O44  AJP   44  
AJP  C45  C36  C  0  1  N  N  S   95.933  119.402  128.087   -8.324  -0.887  -0.357  C45  AJP   45  
AJP  C46  C37  C  0  1  N  N  R   96.097  119.520  129.597   -8.836   0.383  -1.041  C46  AJP   46  
AJP  C47  C38  C  0  1  N  N  S   95.267  120.677  130.137  -10.258   0.678  -0.555  C47  AJP   47  
AJP  C48  C39  C  0  1  N  N  R   95.551  121.949  129.349  -11.146  -0.536  -0.842  C48  AJP   48  
AJP  C49  C40  C  0  1  N  N  N   95.380  121.687  127.861  -10.545  -1.770  -0.166  C49  AJP   49  
AJP  O50  O10  O  0  1  N  N  N   96.267  120.642  127.467   -9.212  -1.970  -0.640  O50  AJP   50  
AJP  O51  O11  O  0  1  N  N  N   94.661  122.992  129.762  -12.458  -0.300  -0.328  O51  AJP   51  
AJP  O52  O12  O  0  1  N  N  N   95.559  120.873  131.526  -10.771   1.820  -1.243  O52  AJP   52  
AJP  O53  O13  O  0  1  N  N  N   95.682  118.305  130.232   -7.981   1.481  -0.712  O53  AJP   53  
AJP  O54  O14  O  0  1  N  N  N   94.932  116.486  126.484   -4.537  -0.956   0.554  O54  AJP   54  
AJP  C55  C41  C  0  1  N  N  S   94.924  115.835  127.756   -4.132   0.153  -0.251  C55  AJP   55  
AJP  C56  C42  C  0  1  N  N  R   94.472  114.392  127.572   -4.044   1.410   0.619  C56  AJP   56  
AJP  C57  C43  C  0  1  N  N  S   94.558  113.661  128.898   -3.552   2.581  -0.237  C57  AJP   57  
AJP  C58  C44  C  0  1  N  N  S   95.994  113.733  129.385   -2.203   2.210  -0.862  C58  AJP   58  
AJP  C59  C45  C  0  1  N  N  R   96.360  115.197  129.588   -2.363   0.923  -1.675  C59  AJP   59  
AJP  O60  O15  O  0  1  N  N  N   96.222  115.902  128.355   -2.852  -0.117  -0.826  O60  AJP   60  
AJP  C61  C46  C  0  1  N  N  N   97.787  115.353  130.098   -1.007   0.513  -2.254  C61  AJP   61  
AJP  O62  O16  O  0  1  N  N  N   98.721  114.997  129.072   -1.170  -0.642  -3.079  O62  AJP   62  
AJP  O63  O17  O  0  1  N  N  N   96.857  113.116  128.423   -1.238   2.006   0.171  O63  AJP   63  
AJP  O64  O18  O  0  1  N  N  N   94.131  112.312  128.756   -3.396   3.740   0.583  O64  AJP   64  
AJP  C65  C47  C  0  1  N  N  S   93.317  111.914  129.857   -4.569   4.552   0.671  C65  AJP   65  
AJP  C66  C48  C  0  1  N  N  R   92.883  110.471  129.653   -4.328   5.691   1.666  C66  AJP   66  
AJP  C67  C49  C  0  1  N  N  S   92.071  109.980  130.838   -5.567   6.590   1.709  C67  AJP   67  
AJP  C68  C50  C  0  1  N  N  S   92.870  110.195  132.112   -5.861   7.105   0.297  C68  AJP   68  
AJP  C69  C51  C  0  1  N  N  R   93.296  111.654  132.225   -6.042   5.911  -0.645  C69  AJP   69  
AJP  O70  O19  O  0  1  N  N  N   94.054  112.030  131.074   -4.867   5.100  -0.615  O70  AJP   70  
AJP  C71  C52  C  0  1  N  N  N   94.128  111.865  133.484   -6.277   6.417  -2.070  C71  AJP   71  
AJP  O72  O20  O  0  1  N  N  N   93.506  111.193  134.585   -6.561   5.310  -2.927  O72  AJP   72  
AJP  O73  O21  O  0  1  N  N  N   92.089  109.824  133.254   -7.057   7.887   0.312  O73  AJP   73  
AJP  O74  O22  O  0  1  N  N  N   91.764  108.592  130.673   -5.324   7.697   2.580  O74  AJP   74  
AJP  O75  O23  O  0  1  N  N  N   92.103  110.364  128.458   -4.087   5.147   2.965  O75  AJP   75  
AJP  O76  O24  O  0  1  N  N  N   93.121  114.365  127.102   -5.335   1.716   1.149  O76  AJP   76  
AJP  O77  O25  O  0  1  N  N  N   93.276  114.509  124.275   -3.048  -3.236   3.175  O77  AJP   77  
AJP  O78  O26  O  0  1  N  N  N   93.343  111.660  123.945   -0.585  -1.892   3.730  O78  AJP   78  
AJP  O79  O27  O  0  1  N  N  N   98.486  109.630  122.593    1.810  -1.643  -1.235  O79  AJP   79  
AJP  C80  C53  C  0  1  N  N  N   95.881  106.463  121.501    5.065   0.464   0.476  C80  AJP   80  
AJP  C81  C54  C  0  1  N  N  N   96.526  102.915  118.313    8.928   1.085  -0.760  C81  AJP   81  
AJP  O82  O28  O  0  1  N  N  N   94.376  103.669  116.685    9.890   0.303   1.932  O82  AJP   82  
AJP  C83  C55  C  0  1  N  N  N   99.557  102.120  115.686   12.097   0.204  -3.245  C83  AJP   83  
AJP  O84  O29  O  0  1  N  N  N   97.990  102.133  113.597   13.546   0.847  -1.143  O84  AJP   84  
AJP  C85  C56  C  0  1  N  N  N   97.277  101.816  112.411   14.471   1.387  -0.195  C85  AJP   85  
AJP  H1   H1   H  0  1  N  N  N   96.223   98.886  110.954   16.453   3.102   0.558  H1   AJP   86  
AJP  H2   H2   H  0  1  N  N  N   95.338  100.442  111.096   15.469   4.583   0.627  H2   AJP   87  
AJP  H3   H3   H  0  1  N  N  N   96.866  100.360  110.155   15.108   3.223   1.718  H3   AJP   88  
AJP  H4   H4   H  0  1  N  N  N   98.119   99.854  112.218   14.838   3.187  -1.323  H4   AJP   89  
AJP  H5   H5   H  0  1  N  N  N   95.370  100.108  113.511   12.762   3.222   0.918  H5   AJP   90  
AJP  H6   H6   H  0  1  N  N  N   96.449   98.673  113.499   13.089   4.543  -0.231  H6   AJP   91  
AJP  H7   H7   H  0  1  N  N  N   96.458   99.995  115.655   11.111   3.151  -0.905  H7   AJP   92  
AJP  H8   H8   H  0  1  N  N  N   98.069   99.783  114.891   12.417   3.114  -2.115  H8   AJP   93  
AJP  H9   H9   H  0  1  N  N  N   97.819  101.595  116.830   10.486   1.313  -2.308  H9   AJP   94  
AJP  H10  H10  H  0  1  N  N  N   98.410  104.314  115.820   10.935  -1.534  -1.801  H10  AJP   95  
AJP  H11  H11  H  0  1  N  N  N   96.655  104.448  114.446   12.198  -1.174   0.261  H11  AJP   96  
AJP  H12  H12  H  0  1  N  N  N   94.902  105.353  115.568   10.495  -1.676   1.774  H12  AJP   97  
AJP  H13  H13  H  0  1  N  N  N   96.873  105.934  116.703    9.059  -2.289   0.031  H13  AJP   98  
AJP  H14  H14  H  0  1  N  N  N   99.017  103.795  118.708    8.446  -0.441  -3.025  H14  AJP   99  
AJP  H15  H15  H  0  1  N  N  N   98.911  105.343  117.803    8.466  -2.023  -2.199  H15  AJP  100  
AJP  H16  H16  H  0  1  N  N  N   97.190  104.561  120.210    6.672   0.355  -1.507  H16  AJP  101  
AJP  H17  H17  H  0  1  N  N  N   98.598  105.675  120.250    6.153  -1.141  -2.311  H17  AJP  102  
AJP  H18  H18  H  0  1  N  N  N   97.444  107.077  118.528    6.710  -2.447  -0.332  H18  AJP  103  
AJP  H19  H19  H  0  1  N  N  N   95.180  105.131  119.075    7.551   0.190   0.944  H19  AJP  104  
AJP  H20  H20  H  0  1  N  N  N   95.136  107.615  117.308    7.491  -2.690   1.980  H20  AJP  105  
AJP  H21  H21  H  0  1  N  N  N   93.791  106.469  117.627    8.119  -1.283   2.872  H21  AJP  106  
AJP  H22  H22  H  0  1  N  N  N   93.583  108.549  118.977    5.802  -1.816   3.574  H22  AJP  107  
AJP  H23  H23  H  0  1  N  N  N   93.798  107.095  120.010    5.878  -0.225   2.780  H23  AJP  108  
AJP  H24  H24  H  0  1  N  N  N   96.032  108.960  119.120    5.054  -2.843   1.446  H24  AJP  109  
AJP  H25  H25  H  0  1  N  N  N   98.433  107.313  121.294    4.352  -1.002  -1.711  H25  AJP  110  
AJP  H26  H26  H  0  1  N  N  N   98.125  108.681  120.171    4.279  -2.592  -0.915  H26  AJP  111  
AJP  H27  H27  H  0  1  N  N  N   96.931  108.298  122.951    2.663  -0.127  -0.120  H27  AJP  112  
AJP  H28  H28  H  0  1  N  N  N   96.708  110.735  121.163    2.621  -3.000   0.910  H28  AJP  113  
AJP  H29  H29  H  0  1  N  N  N   94.531  110.180  120.514    3.368  -1.967   3.037  H29  AJP  114  
AJP  H30  H30  H  0  1  N  N  N   94.425  108.825  121.688    3.441  -0.378   2.240  H30  AJP  115  
AJP  H31  H31  H  0  1  N  N  N   94.910  111.982  121.745    0.911  -3.529   2.285  H31  AJP  116  
AJP  H32  H32  H  0  1  N  N  N   95.050  112.570  124.723   -1.426  -1.610   1.863  H32  AJP  117  
AJP  H33  H33  H  0  1  N  N  N   93.553  113.770  122.356   -1.320  -4.370   3.169  H33  AJP  118  
AJP  H34  H34  H  0  1  N  N  N   95.057  115.622  122.503   -2.692  -5.086   1.250  H34  AJP  119  
AJP  H35  H35  H  0  1  N  N  N   95.920  113.843  121.152   -0.241  -5.277   1.051  H35  AJP  120  
AJP  H36  H36  H  0  1  N  N  N   98.343  114.125  121.376   -1.715  -5.864  -0.896  H36  AJP  121  
AJP  H37  H37  H  0  1  N  N  N   98.132  114.761  123.042   -1.470  -4.220  -1.534  H37  AJP  122  
AJP  H38  H38  H  0  1  N  N  N   98.296  116.448  121.451    0.109  -5.769  -2.435  H38  AJP  123  
AJP  H39  H39  H  0  1  N  N  N   95.367  117.006  123.985   -4.541  -3.437   1.479  H39  AJP  124  
AJP  H40  H40  H  0  1  N  N  N   96.969  116.070  126.401   -4.530  -2.014  -1.223  H40  AJP  125  
AJP  H41  H41  H  0  1  N  N  N   95.817  118.829  125.822   -6.756  -2.366   0.839  H41  AJP  126  
AJP  H42  H42  H  0  1  N  N  N   98.708  117.872  125.858   -6.439  -3.522  -1.971  H42  AJP  127  
AJP  H43  H43  H  0  1  N  N  N   96.881  118.800  123.607   -6.362  -4.877   0.764  H43  AJP  128  
AJP  H44  H44  H  0  1  N  N  N   99.060  117.874  122.328   -7.395  -6.204  -1.103  H44  AJP  129  
AJP  H45  H45  H  0  1  N  N  N   98.874  119.594  122.811   -5.896  -5.991  -2.037  H45  AJP  130  
AJP  H46  H46  H  0  1  N  N  N  100.901  118.683  123.494   -5.880  -8.023  -0.781  H46  AJP  131  
AJP  H47  H47  H  0  1  N  N  N   98.341  120.065  126.571   -8.453  -4.627  -1.316  H47  AJP  132  
AJP  H48  H48  H  0  1  N  N  N   94.886  119.146  127.869   -8.278  -0.726   0.720  H48  AJP  133  
AJP  H49  H49  H  0  1  N  N  N   97.156  119.714  129.820   -8.843   0.237  -2.121  H49  AJP  134  
AJP  H50  H50  H  0  1  N  N  N   94.203  120.426  130.017  -10.243   0.875   0.517  H50  AJP  135  
AJP  H51  H51  H  0  1  N  N  N   96.592  122.252  129.535  -11.201  -0.700  -1.919  H51  AJP  136  
AJP  H52  H52  H  0  1  N  N  N   95.614  122.602  127.296  -10.528  -1.621   0.914  H52  AJP  137  
AJP  H53  H53  H  0  1  N  N  N   94.342  121.386  127.657  -11.150  -2.646  -0.402  H53  AJP  138  
AJP  H54  H54  H  0  1  N  N  N   94.771  123.153  130.692  -13.075  -1.030  -0.475  H54  AJP  139  
AJP  H55  H55  H  0  1  N  N  N   95.377  120.073  132.004  -11.670   2.065  -0.984  H55  AJP  140  
AJP  H56  H56  H  0  1  N  N  N   95.787  118.387  131.173   -7.062   1.360  -0.988  H56  AJP  141  
AJP  H57  H57  H  0  1  N  N  N   94.198  116.336  128.413   -4.862   0.312  -1.045  H57  AJP  142  
AJP  H58  H58  H  0  1  N  N  N   95.137  113.899  126.847   -3.344   1.238   1.437  H58  AJP  143  
AJP  H59  H59  H  0  1  N  N  N   93.916  114.180  129.625   -4.275   2.785  -1.026  H59  AJP  144  
AJP  H60  H60  H  0  1  N  N  N   96.070  113.211  130.350   -1.872   3.016  -1.517  H60  AJP  145  
AJP  H61  H61  H  0  1  N  N  N   95.676  115.624  130.336   -3.069   1.092  -2.488  H61  AJP  146  
AJP  H62  H62  H  0  1  N  N  N   97.936  114.697  130.968   -0.604   1.332  -2.850  H62  AJP  147  
AJP  H63  H63  H  0  1  N  N  N   97.954  116.399  130.395   -0.319   0.284  -1.440  H63  AJP  148  
AJP  H64  H64  H  0  1  N  N  N   99.607  115.098  129.401   -0.341  -0.997  -3.426  H64  AJP  149  
AJP  H65  H65  H  0  1  N  N  N   97.756  113.161  128.728   -0.339   1.858  -0.154  H65  AJP  150  
AJP  H66  H66  H  0  1  N  N  N   92.418  112.546  129.904   -5.407   3.944   1.010  H66  AJP  151  
AJP  H67  H67  H  0  1  N  N  N   93.784  109.846  129.564   -3.464   6.275   1.348  H67  AJP  152  
AJP  H68  H68  H  0  1  N  N  N   91.142  110.566  130.899   -6.420   6.018   2.074  H68  AJP  153  
AJP  H69  H69  H  0  1  N  N  N   93.775  109.572  132.065   -5.028   7.718  -0.048  H69  AJP  154  
AJP  H70  H70  H  0  1  N  N  N   92.392  112.277  132.295   -6.900   5.321  -0.323  H70  AJP  155  
AJP  H71  H71  H  0  1  N  N  N   95.138  111.457  133.329   -7.120   7.108  -2.076  H71  AJP  156  
AJP  H72  H72  H  0  1  N  N  N   94.196  112.941  133.702   -5.384   6.931  -2.425  H72  AJP  157  
AJP  H73  H73  H  0  1  N  N  N   94.024  111.324  135.370   -6.721   5.557  -3.849  H73  AJP  158  
AJP  H74  H74  H  0  1  N  N  N   92.598  109.962  134.044   -7.015   8.658   0.894  H74  AJP  159  
AJP  H75  H75  H  0  1  N  N  N   91.256  108.289  131.416   -5.124   7.444   3.492  H75  AJP  160  
AJP  H76  H76  H  0  1  N  N  N   91.834  109.461  128.335   -3.318   4.562   3.010  H76  AJP  161  
AJP  H77  H77  H  0  1  N  N  N   92.843  113.464  126.988   -5.711   1.014   1.699  H77  AJP  162  
AJP  H78  H78  H  0  1  N  N  N   92.504  113.977  124.430   -2.947  -2.862   4.061  H78  AJP  163  
AJP  H79  H79  H  0  1  N  N  N   92.778  112.039  124.608   -0.009  -1.115   3.724  H79  AJP  164  
AJP  H80  H80  H  0  1  N  N  N   98.262  110.185  123.331    0.897  -1.403  -1.024  H80  AJP  165  
AJP  H81  H81  H  0  1  N  N  N   95.597  107.096  122.354    5.243   0.979  -0.469  H81  AJP  166  
AJP  H82  H82  H  0  1  N  N  N   94.990  105.946  121.115    4.060   0.693   0.830  H82  AJP  167  
AJP  H83  H83  H  0  1  N  N  N   96.623  105.720  121.827    5.794   0.797   1.214  H83  AJP  168  
AJP  H84  H84  H  0  1  N  N  N   96.241  103.252  119.321    9.068   1.653  -1.680  H84  AJP  169  
AJP  H85  H85  H  0  1  N  N  N   95.625  102.609  117.760    7.898   1.194  -0.419  H85  AJP  170  
AJP  H86  H86  H  0  1  N  N  N   97.215  102.061  118.393    9.606   1.461   0.006  H86  AJP  171  
AJP  H87  H87  H  0  1  N  N  N   93.758  104.160  117.213   10.624   0.618   2.476  H87  AJP  172  
AJP  H88  H88  H  0  1  N  N  N  100.113  102.449  116.577   12.881  -0.488  -2.938  H88  AJP  173  
AJP  H89  H89  H  0  1  N  N  N   99.825  101.079  115.451   11.437  -0.288  -3.960  H89  AJP  174  
AJP  H90  H90  H  0  1  N  N  N   99.814  102.767  114.834   12.547   1.081  -3.710  H90  AJP  175  
AJP  H91  H91  H  0  1  N  N  N   97.830  102.197  111.540   15.466   0.988  -0.390  H91  AJP  176  
AJP  H92  H92  H  0  1  N  N  N   96.282  102.284  112.447   14.160   1.112   0.813  H92  AJP  177  
#   #
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
AJP  C01  C02  SING  N  N    1  
AJP  C02  C85  SING  N  N    2  
AJP  C02  C03  SING  N  N    3  
AJP  C85  O84  SING  N  N    4  
AJP  C03  C04  SING  N  N    5  
AJP  O84  C05  SING  N  N    6  
AJP  C05  C04  SING  N  N    7  
AJP  C05  O09  SING  N  N    8  
AJP  C05  C06  SING  N  N    9  
AJP  O09  C08  SING  N  N   10  
AJP  C08  C10  SING  N  N   11  
AJP  C08  C07  SING  N  N   12  
AJP  C83  C06  SING  N  N   13  
AJP  C06  C07  SING  N  N   14  
AJP  C10  O82  SING  N  N   15  
AJP  C10  C11  SING  N  N   16  
AJP  C07  C12  SING  N  N   17  
AJP  C11  C12  SING  N  N   18  
AJP  C11  C16  SING  N  N   19  
AJP  C12  C81  SING  N  N   20  
AJP  C12  C13  SING  N  N   21  
AJP  C17  C16  SING  N  N   22  
AJP  C17  C18  SING  N  N   23  
AJP  C13  C14  SING  N  N   24  
AJP  C16  C15  SING  N  N   25  
AJP  C15  C14  SING  N  N   26  
AJP  C15  C20  SING  N  N   27  
AJP  C18  C19  SING  N  N   28  
AJP  C19  C20  SING  N  N   29  
AJP  C19  C24  SING  N  N   30  
AJP  C20  C21  SING  N  N   31  
AJP  C20  C80  SING  N  N   32  
AJP  C21  C22  SING  N  N   33  
AJP  C24  C23  SING  N  N   34  
AJP  O33  C32  SING  N  N   35  
AJP  C23  C22  SING  N  N   36  
AJP  C23  O25  SING  N  N   37  
AJP  C32  C30  SING  N  N   38  
AJP  C22  O79  SING  N  N   39  
AJP  C30  O31  SING  N  N   40  
AJP  C30  C29  SING  N  N   41  
AJP  O31  C26  SING  N  N   42  
AJP  C26  O25  SING  N  N   43  
AJP  C26  C27  SING  N  N   44  
AJP  C29  C28  SING  N  N   45  
AJP  C29  O34  SING  N  N   46  
AJP  C41  C39  SING  N  N   47  
AJP  C41  O42  SING  N  N   48  
AJP  C28  C27  SING  N  N   49  
AJP  C28  O77  SING  N  N   50  
AJP  C27  O78  SING  N  N   51  
AJP  O40  C39  SING  N  N   52  
AJP  O40  C35  SING  N  N   53  
AJP  C39  C38  SING  N  N   54  
AJP  O34  C35  SING  N  N   55  
AJP  C35  C36  SING  N  N   56  
AJP  C38  O43  SING  N  N   57  
AJP  C38  C37  SING  N  N   58  
AJP  C36  C37  SING  N  N   59  
AJP  C36  O54  SING  N  N   60  
AJP  C37  O44  SING  N  N   61  
AJP  O54  C55  SING  N  N   62  
AJP  O76  C56  SING  N  N   63  
AJP  O50  C49  SING  N  N   64  
AJP  O50  C45  SING  N  N   65  
AJP  C56  C55  SING  N  N   66  
AJP  C56  C57  SING  N  N   67  
AJP  O44  C45  SING  N  N   68  
AJP  C55  O60  SING  N  N   69  
AJP  C49  C48  SING  N  N   70  
AJP  C45  C46  SING  N  N   71  
AJP  O60  C59  SING  N  N   72  
AJP  O63  C58  SING  N  N   73  
AJP  O75  C66  SING  N  N   74  
AJP  O64  C57  SING  N  N   75  
AJP  O64  C65  SING  N  N   76  
AJP  C57  C58  SING  N  N   77  
AJP  O62  C61  SING  N  N   78  
AJP  C48  O51  SING  N  N   79  
AJP  C48  C47  SING  N  N   80  
AJP  C58  C59  SING  N  N   81  
AJP  C59  C61  SING  N  N   82  
AJP  C46  C47  SING  N  N   83  
AJP  C46  O53  SING  N  N   84  
AJP  C66  C65  SING  N  N   85  
AJP  C66  C67  SING  N  N   86  
AJP  C65  O70  SING  N  N   87  
AJP  C47  O52  SING  N  N   88  
AJP  O74  C67  SING  N  N   89  
AJP  C67  C68  SING  N  N   90  
AJP  O70  C69  SING  N  N   91  
AJP  C68  C69  SING  N  N   92  
AJP  C68  O73  SING  N  N   93  
AJP  C69  C71  SING  N  N   94  
AJP  C71  O72  SING  N  N   95  
AJP  C01  H1   SING  N  N   96  
AJP  C01  H2   SING  N  N   97  
AJP  C01  H3   SING  N  N   98  
AJP  C02  H4   SING  N  N   99  
AJP  C03  H5   SING  N  N  100  
AJP  C03  H6   SING  N  N  101  
AJP  C04  H7   SING  N  N  102  
AJP  C04  H8   SING  N  N  103  
AJP  C06  H9   SING  N  N  104  
AJP  C07  H10  SING  N  N  105  
AJP  C08  H11  SING  N  N  106  
AJP  C10  H12  SING  N  N  107  
AJP  C11  H13  SING  N  N  108  
AJP  C13  H14  SING  N  N  109  
AJP  C13  H15  SING  N  N  110  
AJP  C14  H16  SING  N  N  111  
AJP  C14  H17  SING  N  N  112  
AJP  C15  H18  SING  N  N  113  
AJP  C16  H19  SING  N  N  114  
AJP  C17  H20  SING  N  N  115  
AJP  C17  H21  SING  N  N  116  
AJP  C18  H22  SING  N  N  117  
AJP  C18  H23  SING  N  N  118  
AJP  C19  H24  SING  N  N  119  
AJP  C21  H25  SING  N  N  120  
AJP  C21  H26  SING  N  N  121  
AJP  C22  H27  SING  N  N  122  
AJP  C23  H28  SING  N  N  123  
AJP  C24  H29  SING  N  N  124  
AJP  C24  H30  SING  N  N  125  
AJP  C26  H31  SING  N  N  126  
AJP  C27  H32  SING  N  N  127  
AJP  C28  H33  SING  N  N  128  
AJP  C29  H34  SING  N  N  129  
AJP  C30  H35  SING  N  N  130  
AJP  C32  H36  SING  N  N  131  
AJP  C32  H37  SING  N  N  132  
AJP  O33  H38  SING  N  N  133  
AJP  C35  H39  SING  N  N  134  
AJP  C36  H40  SING  N  N  135  
AJP  C37  H41  SING  N  N  136  
AJP  C38  H42  SING  N  N  137  
AJP  C39  H43  SING  N  N  138  
AJP  C41  H44  SING  N  N  139  
AJP  C41  H45  SING  N  N  140  
AJP  O42  H46  SING  N  N  141  
AJP  O43  H47  SING  N  N  142  
AJP  C45  H48  SING  N  N  143  
AJP  C46  H49  SING  N  N  144  
AJP  C47  H50  SING  N  N  145  
AJP  C48  H51  SING  N  N  146  
AJP  C49  H52  SING  N  N  147  
AJP  C49  H53  SING  N  N  148  
AJP  O51  H54  SING  N  N  149  
AJP  O52  H55  SING  N  N  150  
AJP  O53  H56  SING  N  N  151  
AJP  C55  H57  SING  N  N  152  
AJP  C56  H58  SING  N  N  153  
AJP  C57  H59  SING  N  N  154  
AJP  C58  H60  SING  N  N  155  
AJP  C59  H61  SING  N  N  156  
AJP  C61  H62  SING  N  N  157  
AJP  C61  H63  SING  N  N  158  
AJP  O62  H64  SING  N  N  159  
AJP  O63  H65  SING  N  N  160  
AJP  C65  H66  SING  N  N  161  
AJP  C66  H67  SING  N  N  162  
AJP  C67  H68  SING  N  N  163  
AJP  C68  H69  SING  N  N  164  
AJP  C69  H70  SING  N  N  165  
AJP  C71  H71  SING  N  N  166  
AJP  C71  H72  SING  N  N  167  
AJP  O72  H73  SING  N  N  168  
AJP  O73  H74  SING  N  N  169  
AJP  O74  H75  SING  N  N  170  
AJP  O75  H76  SING  N  N  171  
AJP  O76  H77  SING  N  N  172  
AJP  O77  H78  SING  N  N  173  
AJP  O78  H79  SING  N  N  174  
AJP  O79  H80  SING  N  N  175  
AJP  C80  H81  SING  N  N  176  
AJP  C80  H82  SING  N  N  177  
AJP  C80  H83  SING  N  N  178  
AJP  C81  H84  SING  N  N  179  
AJP  C81  H85  SING  N  N  180  
AJP  C81  H86  SING  N  N  181  
AJP  O82  H87  SING  N  N  182  
AJP  C83  H88  SING  N  N  183  
AJP  C83  H89  SING  N  N  184  
AJP  C83  H90  SING  N  N  185  
AJP  C85  H91  SING  N  N  186  
AJP  C85  H92  SING  N  N  187  
#   #
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
AJP  SMILES            ACDLabs               12.01  "CC1C2C(OC31CCC(C)CO3)C(O)C1C3CCC4CC(OC5OC(CO)C(OC6OC(CO)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(O)C5O)C(O)CC4(C)C3CCC21C"  
AJP  InChI             InChI                 1.03   "InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,24-,25-,26-,27-,28-,29-,30-,31+,32-,33+,34-,35+,36-,37+,38+,39-,40-,41-,42-,43-,44+,45-,46+,47+,48-,49+,50-,51+,52+,53+,54-,55+,56-/m1/s1"  
AJP  InChIKey          InChI                 1.03   UVYVLBIGDKGWPX-KUAJCENISA-N  
AJP  SMILES_CANONICAL  CACTVS                3.385  "C[C@@H]1CC[C@@]2(OC1)O[C@H]3[C@@H](O)[C@H]4[C@@H]5CC[C@H]6C[C@@H](O[C@@H]7O[C@H](CO)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)[C@H]%10O)[C@H](O)[C@H]7O)[C@H](O)C[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C"  
AJP  SMILES            CACTVS                3.385  "C[CH]1CC[C]2(OC1)O[CH]3[CH](O)[CH]4[CH]5CC[CH]6C[CH](O[CH]7O[CH](CO)[CH](O[CH]8O[CH](CO)[CH](O)[CH](O[CH]9OC[CH](O)[CH](O)[CH]9O)[CH]8O[CH]%10O[CH](CO)[CH](O)[CH](O[CH]%11O[CH](CO)[CH](O)[CH](O)[CH]%11O)[CH]%10O)[CH](O)[CH]7O)[CH](O)C[C]6(C)[CH]5CC[C]4(C)[CH]3[CH]2C"  
AJP  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)[C@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)C)C)O)C)OC1"  
AJP  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1CCC2(C(C3C(O2)C(C4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C)C)O)C)OC1"  
#   #
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
AJP  "SYSTEMATIC NAME"  ACDLabs               12.01  "(25R)-2beta,15alpha-dihydroxy-5beta,8alpha,10alpha,14beta,17beta-spirostan-3alpha-yl beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside"  
AJP  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-2-[(2~{R},3~{R},4~{R},5~{R},6~{R})-2-(hydroxymethyl)-4,5-bis(oxidanyl)-6-[(1~{R},2~{S},3~{S},4~{R},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{S},15~{R},16~{R},18~{S})-5',7,9,13-tetramethyl-3,15-bis(oxidanyl)spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-oxane]-16-yl]oxy-oxan-3-yl]oxy-5-oxidanyl-4-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxan-3-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol"  
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loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
AJP  "Create component"    2017-07-18  RCSB  
AJP  "Initial release"     2017-08-02  RCSB  
AJP  "Other modification"  2021-08-12  RCSB  
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