data_YUY
#

_chem_comp.id                                   YUY
_chem_comp.name                                 "(2R)-2-(hydroxymethyl)-4-{[(25R)-10alpha,14beta,17beta-spirost-5-en-3beta-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C44 H72 O15"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-04-01
_chem_comp.pdbx_modified_date                   2021-07-02
_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                       841.033
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    YUY
_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       7MBV
_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
YUY  C8   C1   C  0  1  N  N  S  147.315  170.099  185.791   5.817  -0.014   0.724  C8   YUY    1  
YUY  C5   C2   C  0  1  N  N  N  145.347  169.286  180.220  10.523   3.701   0.749  C5   YUY    2  
YUY  C6   C3   C  0  1  N  N  S  146.452  169.766  183.596   7.491   1.675   0.616  C6   YUY    3  
YUY  O6   O1   O  0  1  N  N  N  149.234  168.027  201.291  -7.139   2.043  -0.617  O6   YUY    4  
YUY  C2   C4   C  0  1  N  N  N  145.487  166.848  180.545  10.528   3.695  -1.746  C2   YUY    5  
YUY  C4   C5   C  0  1  N  N  R  146.962  168.470  181.781   9.541   1.845  -0.403  C4   YUY    6  
YUY  C    C6   C  0  1  N  N  N  143.769  167.807  178.966  11.573   5.595  -0.501  C    YUY    7  
YUY  O    O2   O  0  1  N  N  N  146.655  169.435  180.788  10.272   2.294   0.736  O    YUY    8  
YUY  C1   C7   C  0  1  N  N  R  145.172  167.947  179.545  11.323   4.085  -0.498  C1   YUY    9  
YUY  O1   O3   O  0  1  N  N  N  146.064  168.595  182.874   8.191   2.418  -0.395  O1   YUY   10  
YUY  O2   O4   O  0  1  N  N  N  149.239  172.305  193.166  -0.269  -4.982  -0.174  O2   YUY   11  
YUY  C3   C8   C  0  1  N  N  N  146.839  167.070  181.220  10.262   2.186  -1.705  C3   YUY   12  
YUY  O3   O5   O  0  1  N  N  N  149.809  171.575  197.180  -5.613  -3.250  -0.045  O3   YUY   13  
YUY  O4   O6   O  0  1  N  N  N  150.719  169.988  198.580  -5.114  -0.971  -0.130  O4   YUY   14  
YUY  O5   O7   O  0  1  N  N  N  153.082  169.211  199.813  -3.097   0.986  -0.674  O5   YUY   15  
YUY  C7   C9   C  0  1  N  N  N  146.032  169.701  185.061   6.073   1.372   0.118  C7   YUY   16  
YUY  O7   O8   O  0  1  N  N  N  150.083  166.311  202.570  -7.480   3.174   1.396  O7   YUY   17  
YUY  O8   O9   O  0  1  N  N  N  151.056  162.879  201.810  -5.266   3.171   3.228  O8   YUY   18  
YUY  C9   C10  C  0  1  N  N  S  147.418  169.937  187.310   4.679  -0.817   0.094  C9   YUY   19  
YUY  O9   O10  O  0  1  N  N  N  148.359  164.752  204.380  -5.575   6.095   0.271  O9   YUY   20  
YUY  C10  C11  C  0  1  N  N  N  146.298  170.713  187.997   3.340  -0.133   0.380  C10  YUY   21  
YUY  O10  O11  O  0  1  N  N  N  148.014  163.967  200.825  -7.816   6.112  -1.506  O10  YUY   22  
YUY  C11  C12  C  0  1  N  N  N  146.567  170.986  189.444   2.219  -0.991  -0.132  C11  YUY   23  
YUY  O11  O12  O  0  1  N  N  N  147.324  166.883  202.915  -9.122   3.591  -1.854  O11  YUY   24  
YUY  C12  C13  C  0  1  N  N  N  147.738  170.840  190.042   2.299  -2.288  -0.208  C12  YUY   25  
YUY  O12  O13  O  0  1  N  N  N  146.964  168.651  199.654  -9.120   0.076   0.004  O12  YUY   26  
YUY  C13  C14  C  0  1  N  N  N  147.890  171.144  191.515   1.111  -3.075  -0.725  C13  YUY   27  
YUY  O13  O14  O  0  1  N  N  N  147.268  171.129  198.247  -8.358  -2.633  -0.509  O13  YUY   28  
YUY  C14  C15  C  0  1  N  N  S  149.083  172.042  191.768   0.784  -4.149   0.316  C14  YUY   29  
YUY  O14  O15  O  0  1  N  N  N  150.167  175.762  196.545  -4.786  -7.343   0.256  O14  YUY   30  
YUY  C15  C16  C  0  1  N  N  N  150.344  171.422  191.219   2.026  -5.001   0.582  C15  YUY   31  
YUY  C16  C17  C  0  1  N  N  N  150.193  171.212  189.714   3.131  -4.140   1.197  C16  YUY   32  
YUY  C17  C18  C  0  1  N  N  R  148.986  170.344  189.316   3.532  -3.049   0.200  C17  YUY   33  
YUY  C18  C19  C  0  1  N  N  N  149.242  168.886  189.745   4.083  -3.742  -1.047  C18  YUY   34  
YUY  C19  C20  C  0  1  N  N  S  148.782  170.463  187.778   4.653  -2.190   0.772  C19  YUY   35  
YUY  C20  C21  C  0  1  N  N  N  149.941  169.859  186.974   5.998  -2.906   0.623  C20  YUY   36  
YUY  C21  C22  C  0  1  N  N  N  149.758  169.981  185.461   7.147  -2.047   1.159  C21  YUY   37  
YUY  C22  C23  C  0  1  N  N  S  148.423  169.386  184.992   7.129  -0.729   0.383  C22  YUY   38  
YUY  C23  C24  C  0  1  N  N  N  148.400  167.865  185.219   7.196  -1.009  -1.120  C23  YUY   39  
YUY  C24  C25  C  0  1  N  N  R  147.993  169.762  183.546   8.196   0.300   0.770  C24  YUY   40  
YUY  C25  C26  C  0  1  N  N  S  148.335  168.832  182.363   9.281   0.334  -0.315  C25  YUY   41  
YUY  C26  C27  C  0  1  N  N  N  149.321  169.425  181.361  10.536  -0.418   0.133  C26  YUY   42  
YUY  C27  C28  C  0  1  N  N  N  150.091  173.408  193.476  -1.579  -4.526   0.169  C27  YUY   43  
YUY  C28  C29  C  0  1  N  N  N  150.489  173.328  194.930  -2.620  -5.489  -0.405  C28  YUY   44  
YUY  C29  C30  C  0  1  N  N  R  149.338  173.568  195.909  -4.016  -5.061   0.052  C29  YUY   45  
YUY  C30  C31  C  0  1  N  N  N  149.658  172.995  197.269  -4.360  -3.703  -0.563  C30  YUY   46  
YUY  C31  C32  C  0  1  N  N  R  149.668  170.918  198.403  -6.029  -1.982  -0.558  C31  YUY   47  
YUY  C32  C33  C  0  1  N  N  R  148.329  170.193  198.399  -7.430  -1.655  -0.035  C32  YUY   48  
YUY  C33  C34  C  0  1  N  N  R  148.159  169.425  199.702  -7.844  -0.269  -0.540  C33  YUY   49  
YUY  C34  C35  C  0  1  N  N  S  149.360  168.525  199.951  -6.801   0.759  -0.090  C34  YUY   50  
YUY  C35  C36  C  0  1  N  N  R  150.663  169.308  199.843  -5.424   0.338  -0.611  C35  YUY   51  
YUY  C36  C37  C  0  1  N  N  N  151.896  168.438  199.923  -4.367   1.327  -0.116  C36  YUY   52  
YUY  C37  C38  C  0  1  N  N  R  149.242  166.634  201.478  -8.090   2.763   0.171  C37  YUY   53  
YUY  C38  C39  C  0  1  N  N  R  147.817  166.189  201.774  -8.564   3.996  -0.602  C38  YUY   54  
YUY  C39  C40  C  0  1  N  N  S  147.797  164.689  202.034  -7.370   4.923  -0.850  C39  YUY   55  
YUY  C40  C41  C  0  1  N  N  S  148.810  164.301  203.107  -6.733   5.288   0.494  C40  YUY   56  
YUY  C41  C42  C  0  1  N  N  R  150.188  164.901  202.827  -6.330   4.005   1.225  C41  YUY   57  
YUY  C42  C43  C  0  1  N  N  N  150.899  164.282  201.645  -5.748   4.358   2.595  C42  YUY   58  
YUY  C43  C44  C  0  1  N  N  N  149.044  175.051  196.043  -5.043  -6.101  -0.403  C43  YUY   59  
YUY  H1   H1   H  0  1  N  N  N  147.451  171.173  185.595   5.685   0.056   1.804  H1   YUY   60  
YUY  H2   H2   H  0  1  N  N  N  145.190  170.081  179.477   9.575   4.240   0.752  H2   YUY   61  
YUY  H3   H3   H  0  1  N  N  N  144.599  169.380  181.021  11.091   3.961   1.642  H3   YUY   62  
YUY  H4   H4   H  0  1  N  N  N  146.061  170.681  183.127   7.471   2.216   1.562  H4   YUY   63  
YUY  H5   H5   H  0  1  N  N  N  144.702  166.831  181.316   9.580   4.233  -1.759  H5   YUY   64  
YUY  H6   H6   H  0  1  N  N  N  145.505  165.882  180.019  11.101   3.941  -2.639  H6   YUY   65  
YUY  H7   H7   H  0  1  N  N  N  143.668  166.825  178.481  12.134   5.872   0.391  H7   YUY   66  
YUY  H8   H8   H  0  1  N  N  N  143.028  167.894  179.775  12.143   5.867  -1.389  H8   YUY   67  
YUY  H9   H9   H  0  1  N  N  N  143.598  168.601  178.225  10.618   6.120  -0.507  H9   YUY   68  
YUY  H10  H10  H  0  1  N  N  N  145.894  167.878  178.718  12.278   3.558  -0.494  H10  YUY   69  
YUY  H11  H11  H  0  1  N  N  N  146.951  166.346  182.041   9.639   1.902  -2.553  H11  YUY   70  
YUY  H12  H12  H  0  1  N  N  N  147.637  166.911  180.480  11.209   1.647  -1.750  H12  YUY   71  
YUY  H13  H13  H  0  1  N  N  N  153.839  168.640  199.866  -2.378   1.572  -0.402  H13  YUY   72  
YUY  H14  H14  H  0  1  N  N  N  145.218  170.410  185.273   6.042   1.333  -0.971  H14  YUY   73  
YUY  H15  H15  H  0  1  N  N  N  145.715  168.685  185.339   5.360   2.103   0.501  H15  YUY   74  
YUY  H16  H16  H  0  1  N  N  N  151.505  162.519  201.054  -4.882   3.321   4.103  H16  YUY   75  
YUY  H17  H17  H  0  1  N  N  N  147.333  168.871  187.568   4.837  -0.924  -0.979  H17  YUY   76  
YUY  H18  H18  H  0  1  N  N  N  148.992  164.509  205.045  -5.756   6.924  -0.193  H18  YUY   77  
YUY  H19  H19  H  0  1  N  N  N  146.171  171.675  187.478   3.227   0.009   1.455  H19  YUY   78  
YUY  H20  H20  H  0  1  N  N  N  145.370  170.128  187.919   3.313   0.836  -0.118  H20  YUY   79  
YUY  H21  H21  H  0  1  N  N  N  147.998  163.034  201.005  -8.237   5.954  -2.362  H21  YUY   80  
YUY  H22  H22  H  0  1  N  N  N  145.740  171.329  190.048   1.306  -0.511  -0.450  H22  YUY   81  
YUY  H23  H23  H  0  1  N  N  N  146.435  166.603  203.097  -9.881   2.997  -1.772  H23  YUY   82  
YUY  H24  H24  H  0  1  N  N  N  146.862  168.174  200.469  -9.828  -0.538  -0.235  H24  YUY   83  
YUY  H25  H25  H  0  1  N  N  N  146.980  171.647  191.873   0.256  -2.411  -0.854  H25  YUY   84  
YUY  H26  H26  H  0  1  N  N  N  148.028  170.201  192.064   1.365  -3.545  -1.675  H26  YUY   85  
YUY  H27  H27  H  0  1  N  N  N  146.437  170.669  198.246  -8.153  -3.536  -0.231  H27  YUY   86  
YUY  H28  H28  H  0  1  N  N  N  148.912  172.992  191.240   0.466  -3.671   1.243  H28  YUY   87  
YUY  H29  H29  H  0  1  N  N  N  149.952  176.684  196.617  -5.400  -8.050   0.015  H29  YUY   88  
YUY  H30  H30  H  0  1  N  N  N  150.520  170.453  191.709   1.770  -5.806   1.270  H30  YUY   89  
YUY  H31  H31  H  0  1  N  N  N  151.196  172.090  191.413   2.380  -5.426  -0.357  H31  YUY   90  
YUY  H32  H32  H  0  1  N  N  N  151.106  170.725  189.340   2.766  -3.679   2.115  H32  YUY   91  
YUY  H33  H33  H  0  1  N  N  N  150.081  172.197  189.238   3.996  -4.764   1.422  H33  YUY   92  
YUY  H34  H34  H  0  1  N  N  N  149.381  168.843  190.835   3.314  -4.385  -1.475  H34  YUY   93  
YUY  H35  H35  H  0  1  N  N  N  148.381  168.264  189.460   4.379  -2.991  -1.780  H35  YUY   94  
YUY  H36  H36  H  0  1  N  N  N  150.147  168.510  189.245   4.950  -4.345  -0.775  H36  YUY   95  
YUY  H37  H37  H  0  1  N  N  N  148.786  171.540  187.556   4.462  -2.043   1.835  H37  YUY   96  
YUY  H38  H38  H  0  1  N  N  N  150.025  168.793  187.230   5.966  -3.844   1.178  H38  YUY   97  
YUY  H39  H39  H  0  1  N  N  N  150.869  170.378  187.256   6.173  -3.121  -0.431  H39  YUY   98  
YUY  H40  H40  H  0  1  N  N  N  150.580  169.448  184.960   7.002  -1.854   2.221  H40  YUY   99  
YUY  H41  H41  H  0  1  N  N  N  149.789  171.045  185.184   8.097  -2.558   1.001  H41  YUY  100  
YUY  H42  H42  H  0  1  N  N  N  148.710  167.643  186.251   6.340  -1.617  -1.415  H42  YUY  101  
YUY  H43  H43  H  0  1  N  N  N  147.381  167.485  185.052   7.177  -0.066  -1.666  H43  YUY  102  
YUY  H44  H44  H  0  1  N  N  N  149.092  167.379  184.516   8.117  -1.544  -1.350  H44  YUY  103  
YUY  H45  H45  H  0  1  N  N  N  148.349  170.778  183.320   8.596   0.136   1.770  H45  YUY  104  
YUY  H46  H46  H  0  1  N  N  N  148.780  167.914  182.775   8.906  -0.057  -1.261  H46  YUY  105  
YUY  H47  H47  H  0  1  N  N  N  150.270  169.650  181.869  10.857  -0.042   1.104  H47  YUY  106  
YUY  H48  H48  H  0  1  N  N  N  149.501  168.702  180.552  10.313  -1.482   0.210  H48  YUY  107  
YUY  H49  H49  H  0  1  N  N  N  148.902  170.351  180.939  11.331  -0.265  -0.597  H49  YUY  108  
YUY  H50  H50  H  0  1  N  N  N  150.991  173.368  192.845  -1.678  -4.488   1.253  H50  YUY  109  
YUY  H51  H51  H  0  1  N  N  N  149.555  174.351  193.292  -1.737  -3.530  -0.246  H51  YUY  110  
YUY  H52  H52  H  0  1  N  N  N  150.901  172.326  195.120  -2.572  -5.469  -1.494  H52  YUY  111  
YUY  H53  H53  H  0  1  N  N  N  151.265  174.085  195.117  -2.415  -6.499  -0.050  H53  YUY  112  
YUY  H54  H54  H  0  1  N  N  N  148.440  173.067  195.519  -4.035  -4.984   1.139  H54  YUY  113  
YUY  H55  H55  H  0  1  N  N  N  150.594  173.438  197.640  -4.429  -3.801  -1.646  H55  YUY  114  
YUY  H56  H56  H  0  1  N  N  N  148.840  173.231  197.965  -3.582  -2.983  -0.312  H56  YUY  115  
YUY  H57  H57  H  0  1  N  N  N  149.668  171.646  199.228  -6.047  -2.019  -1.647  H57  YUY  116  
YUY  H58  H58  H  0  1  N  N  N  148.320  169.476  197.565  -7.422  -1.659   1.055  H58  YUY  117  
YUY  H59  H59  H  0  1  N  N  N  148.095  170.152  200.525  -7.902  -0.280  -1.628  H59  YUY  118  
YUY  H60  H60  H  0  1  N  N  N  149.362  167.700  199.223  -6.781   0.805   0.998  H60  YUY  119  
YUY  H61  H61  H  0  1  N  N  N  150.697  170.043  200.661  -5.434   0.332  -1.701  H61  YUY  120  
YUY  H62  H62  H  0  1  N  N  N  151.870  167.704  199.104  -4.310   1.284   0.971  H62  YUY  121  
YUY  H63  H63  H  0  1  N  N  N  151.900  167.911  200.888  -4.641   2.336  -0.426  H63  YUY  122  
YUY  H64  H64  H  0  1  N  N  N  149.590  166.126  200.566  -8.943   2.119   0.387  H64  YUY  123  
YUY  H65  H65  H  0  1  N  N  N  147.188  166.405  200.898  -9.319   4.523  -0.019  H65  YUY  124  
YUY  H66  H66  H  0  1  N  N  N  146.798  164.436  202.419  -6.637   4.414  -1.476  H66  YUY  125  
YUY  H67  H67  H  0  1  N  N  N  148.905  163.205  203.114  -7.451   5.843   1.099  H67  YUY  126  
YUY  H68  H68  H  0  1  N  N  N  150.811  164.745  203.720  -5.581   3.472   0.638  H68  YUY  127  
YUY  H69  H69  H  0  1  N  N  N  151.892  164.744  201.543  -6.523   4.812   3.213  H69  YUY  128  
YUY  H70  H70  H  0  1  N  N  N  150.311  164.472  200.735  -4.925   5.062   2.469  H70  YUY  129  
YUY  H71  H71  H  0  1  N  N  N  148.779  175.454  195.054  -4.966  -6.240  -1.481  H71  YUY  130  
YUY  H72  H72  H  0  1  N  N  N  148.198  175.187  196.733  -6.045  -5.756  -0.151  H72  YUY  131  
#   #
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
YUY  C    C1   SING  N  N    1  
YUY  C1   C5   SING  N  N    2  
YUY  C1   C2   SING  N  N    3  
YUY  C5   O    SING  N  N    4  
YUY  C2   C3   SING  N  N    5  
YUY  O    C4   SING  N  N    6  
YUY  C3   C4   SING  N  N    7  
YUY  C26  C25  SING  N  N    8  
YUY  C4   C25  SING  N  N    9  
YUY  C4   O1   SING  N  N   10  
YUY  C25  C24  SING  N  N   11  
YUY  O1   C6   SING  N  N   12  
YUY  C24  C6   SING  N  N   13  
YUY  C24  C22  SING  N  N   14  
YUY  C6   C7   SING  N  N   15  
YUY  C22  C23  SING  N  N   16  
YUY  C22  C21  SING  N  N   17  
YUY  C22  C8   SING  N  N   18  
YUY  C7   C8   SING  N  N   19  
YUY  C21  C20  SING  N  N   20  
YUY  C8   C9   SING  N  N   21  
YUY  C20  C19  SING  N  N   22  
YUY  C9   C19  SING  N  N   23  
YUY  C9   C10  SING  N  N   24  
YUY  C19  C17  SING  N  N   25  
YUY  C10  C11  SING  N  N   26  
YUY  C17  C16  SING  N  N   27  
YUY  C17  C18  SING  N  N   28  
YUY  C17  C12  SING  N  N   29  
YUY  C11  C12  DOUB  N  N   30  
YUY  C16  C15  SING  N  N   31  
YUY  C12  C13  SING  N  N   32  
YUY  C15  C14  SING  N  N   33  
YUY  C13  C14  SING  N  N   34  
YUY  C14  O2   SING  N  N   35  
YUY  O2   C27  SING  N  N   36  
YUY  C27  C28  SING  N  N   37  
YUY  C28  C29  SING  N  N   38  
YUY  C29  C43  SING  N  N   39  
YUY  C29  C30  SING  N  N   40  
YUY  C43  O14  SING  N  N   41  
YUY  O3   C30  SING  N  N   42  
YUY  O3   C31  SING  N  N   43  
YUY  O13  C32  SING  N  N   44  
YUY  C32  C31  SING  N  N   45  
YUY  C32  C33  SING  N  N   46  
YUY  C31  O4   SING  N  N   47  
YUY  O4   C35  SING  N  N   48  
YUY  O12  C33  SING  N  N   49  
YUY  C33  C34  SING  N  N   50  
YUY  O5   C36  SING  N  N   51  
YUY  C35  C36  SING  N  N   52  
YUY  C35  C34  SING  N  N   53  
YUY  C34  O6   SING  N  N   54  
YUY  O10  C39  SING  N  N   55  
YUY  O6   C37  SING  N  N   56  
YUY  C37  C38  SING  N  N   57  
YUY  C37  O7   SING  N  N   58  
YUY  C42  O8   SING  N  N   59  
YUY  C42  C41  SING  N  N   60  
YUY  C38  C39  SING  N  N   61  
YUY  C38  O11  SING  N  N   62  
YUY  C39  C40  SING  N  N   63  
YUY  O7   C41  SING  N  N   64  
YUY  C41  C40  SING  N  N   65  
YUY  C40  O9   SING  N  N   66  
YUY  C8   H1   SING  N  N   67  
YUY  C5   H2   SING  N  N   68  
YUY  C5   H3   SING  N  N   69  
YUY  C6   H4   SING  N  N   70  
YUY  C2   H5   SING  N  N   71  
YUY  C2   H6   SING  N  N   72  
YUY  C    H7   SING  N  N   73  
YUY  C    H8   SING  N  N   74  
YUY  C    H9   SING  N  N   75  
YUY  C1   H10  SING  N  N   76  
YUY  C3   H11  SING  N  N   77  
YUY  C3   H12  SING  N  N   78  
YUY  O5   H13  SING  N  N   79  
YUY  C7   H14  SING  N  N   80  
YUY  C7   H15  SING  N  N   81  
YUY  O8   H16  SING  N  N   82  
YUY  C9   H17  SING  N  N   83  
YUY  O9   H18  SING  N  N   84  
YUY  C10  H19  SING  N  N   85  
YUY  C10  H20  SING  N  N   86  
YUY  O10  H21  SING  N  N   87  
YUY  C11  H22  SING  N  N   88  
YUY  O11  H23  SING  N  N   89  
YUY  O12  H24  SING  N  N   90  
YUY  C13  H25  SING  N  N   91  
YUY  C13  H26  SING  N  N   92  
YUY  O13  H27  SING  N  N   93  
YUY  C14  H28  SING  N  N   94  
YUY  O14  H29  SING  N  N   95  
YUY  C15  H30  SING  N  N   96  
YUY  C15  H31  SING  N  N   97  
YUY  C16  H32  SING  N  N   98  
YUY  C16  H33  SING  N  N   99  
YUY  C18  H34  SING  N  N  100  
YUY  C18  H35  SING  N  N  101  
YUY  C18  H36  SING  N  N  102  
YUY  C19  H37  SING  N  N  103  
YUY  C20  H38  SING  N  N  104  
YUY  C20  H39  SING  N  N  105  
YUY  C21  H40  SING  N  N  106  
YUY  C21  H41  SING  N  N  107  
YUY  C23  H42  SING  N  N  108  
YUY  C23  H43  SING  N  N  109  
YUY  C23  H44  SING  N  N  110  
YUY  C24  H45  SING  N  N  111  
YUY  C25  H46  SING  N  N  112  
YUY  C26  H47  SING  N  N  113  
YUY  C26  H48  SING  N  N  114  
YUY  C26  H49  SING  N  N  115  
YUY  C27  H50  SING  N  N  116  
YUY  C27  H51  SING  N  N  117  
YUY  C28  H52  SING  N  N  118  
YUY  C28  H53  SING  N  N  119  
YUY  C29  H54  SING  N  N  120  
YUY  C30  H55  SING  N  N  121  
YUY  C30  H56  SING  N  N  122  
YUY  C31  H57  SING  N  N  123  
YUY  C32  H58  SING  N  N  124  
YUY  C33  H59  SING  N  N  125  
YUY  C34  H60  SING  N  N  126  
YUY  C35  H61  SING  N  N  127  
YUY  C36  H62  SING  N  N  128  
YUY  C36  H63  SING  N  N  129  
YUY  C37  H64  SING  N  N  130  
YUY  C38  H65  SING  N  N  131  
YUY  C39  H66  SING  N  N  132  
YUY  C40  H67  SING  N  N  133  
YUY  C41  H68  SING  N  N  134  
YUY  C42  H69  SING  N  N  135  
YUY  C42  H70  SING  N  N  136  
YUY  C43  H71  SING  N  N  137  
YUY  C43  H72  SING  N  N  138  
#   #
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
YUY  SMILES            ACDLabs               12.01  "OC1C(O)C(O)C(CO)OC1OC1C(O)C(O)C(OC1CO)OCC(CO)CCOC1CC2=CCC3C(CCC4(C)C5C(CC34)OC3(CCC(C)CO3)C5C)C2(C)CC1"  
YUY  InChI             InChI                 1.03   "InChI=1S/C44H72O15/c1-22-7-13-44(55-20-22)23(2)33-30(59-44)16-29-27-6-5-25-15-26(8-11-42(25,3)28(27)9-12-43(29,33)4)53-14-10-24(17-45)21-54-40-38(52)36(50)39(32(19-47)57-40)58-41-37(51)35(49)34(48)31(18-46)56-41/h5,22-24,26-41,45-52H,6-21H2,1-4H3/t22-,23+,24-,26+,27-,28+,29+,30+,31-,32-,33+,34-,35+,36-,37-,38-,39-,40-,41-,42+,43+,44-/m1/s1"  
YUY  InChIKey          InChI                 1.03   DNENJNRTLMHVQJ-YVPDUETGSA-N  
YUY  SMILES_CANONICAL  CACTVS                3.385  "C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)OCC[C@H](CO)CO[C@@H]7O[C@H](CO)[C@@H](O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O"  
YUY  SMILES            CACTVS                3.385  "C[CH]1CC[C]2(OC1)O[CH]3C[CH]4[CH]5CC=C6C[CH](CC[C]6(C)[CH]5CC[C]4(C)[CH]3[CH]2C)OCC[CH](CO)CO[CH]7O[CH](CO)[CH](O[CH]8O[CH](CO)[CH](O)[CH](O)[CH]8O)[CH](O)[CH]7O"  
YUY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)OCC[C@H](CO)CO[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)O)O)O)C)C)C)OC1"  
YUY  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OCCC(CO)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)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
YUY  "SYSTEMATIC NAME"  ACDLabs               12.01  "(2R)-2-(hydroxymethyl)-4-{[(25R)-10alpha,14beta,17beta-spirost-5-en-3beta-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside"  
YUY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-2-(hydroxymethyl)-6-[(2~{R})-2-(hydroxymethyl)-4-[(1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-oxane]-16-yl]oxy-butoxy]-4,5-bis(oxidanyl)oxan-3-yl]oxy-oxane-3,4,5-triol"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
YUY  "Create component"  2021-04-01  RCSB  
YUY  "Initial release"   2021-07-07  RCSB  
##
