data_AUO
#

_chem_comp.id                                   AUO
_chem_comp.name                                 "(8alpha,9beta,10alpha,13alpha)-13-{[beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranosyl]oxy}kaur-16-en-18-oic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C38 H60 O18"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-11-28
_chem_comp.pdbx_modified_date                   2019-07-26
_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                       804.872
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    AUO
_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       6INI
_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
AUO  O6   O1   O  0  1  N  N  N  27.556  -17.643   -3.316  -5.345   5.004  -0.270  O6    AUO    1  
AUO  C6   C1   C  0  1  N  N  N  26.349  -17.395   -2.544  -6.485   4.268   0.177  C6    AUO    2  
AUO  C5   C2   C  0  1  N  N  R  25.188  -17.000   -3.432  -6.388   2.825  -0.320  C5    AUO    3  
AUO  C4   C3   C  0  1  N  N  S  24.904  -17.822   -4.677  -7.667   2.069   0.052  C4    AUO    4  
AUO  O4   O2   O  0  1  N  N  N  24.495  -19.188   -4.455  -8.784   2.672  -0.604  O4    AUO    5  
AUO  C3   C4   C  0  1  N  N  S  23.751  -17.117   -5.427  -7.536   0.610  -0.395  C3    AUO    6  
AUO  O3   O3   O  0  1  N  N  N  23.372  -17.843   -6.580  -8.696  -0.119   0.011  O3    AUO    7  
AUO  O5   O4   O  0  1  N  N  N  25.681  -15.773   -3.953  -5.264   2.186   0.290  O5    AUO    8  
AUO  C1   C5   C  0  1  N  N  S  24.771  -14.974   -4.716  -5.065   0.833  -0.126  C1    AUO    9  
AUO  C2   C6   C  0  1  N  N  R  24.207  -15.740   -5.898  -6.291  -0.002   0.253  C2    AUO   10  
AUO  O2   O5   O  0  1  N  N  N  23.098  -15.061   -6.570  -6.119  -1.342  -0.214  O2    AUO   11  
AUO  O61  O6   O  0  1  N  N  N  30.106  -17.943  -11.257  -0.377  -3.588   3.433  O61   AUO   12  
AUO  C61  C7   C  0  1  N  N  N  29.113  -17.045  -10.754  -0.580  -4.547   2.394  C61   AUO   13  
AUO  C51  C8   C  0  1  N  N  R  29.409  -16.605   -9.334  -1.693  -4.063   1.462  C51   AUO   14  
AUO  C41  C9   C  0  1  N  N  S  29.649  -17.788   -8.386  -2.000  -5.148   0.426  C41   AUO   15  
AUO  O41  O7   O  0  1  N  N  N  30.887  -18.453   -8.702  -2.478  -6.320   1.090  O41   AUO   16  
AUO  C31  C10  C  0  1  N  N  S  29.680  -17.323   -6.950  -3.072  -4.633  -0.539  C31   AUO   17  
AUO  O31  O8   O  0  1  N  N  N  29.761  -18.458   -6.050  -3.312  -5.610  -1.553  O31   AUO   18  
AUO  O51  O9   O  0  1  N  N  N  28.262  -15.882   -8.916  -1.270  -2.873   0.793  O51   AUO   19  
AUO  C11  C11  C  0  1  N  N  S  28.304  -15.355   -7.623  -2.250  -2.319  -0.087  C11   AUO   20  
AUO  C21  C12  C  0  1  N  N  R  28.427  -16.526   -6.635  -2.580  -3.334  -1.185  C21   AUO   21  
AUO  O21  O10  O  0  1  N  N  N  28.530  -16.025   -5.323  -3.602  -2.806  -2.033  O21   AUO   22  
AUO  O62  O11  O  0  1  N  N  N  25.149   -8.835   -8.282   0.440   4.552   1.295  O611  AUO   23  
AUO  C64  C13  C  0  1  N  N  N  25.341   -9.408   -6.965  -0.759   3.889   1.700  C611  AUO   24  
AUO  C52  C14  C  0  1  N  N  R  25.620  -10.879   -7.221  -1.066   2.750   0.726  C511  AUO   25  
AUO  C42  C15  C  0  1  N  N  R  25.467  -11.714   -5.940  -2.414   2.119   1.086  C411  AUO   26  
AUO  O42  O12  O  0  1  N  N  N  24.170  -11.547   -5.396  -3.450   3.093   0.945  O411  AUO   27  
AUO  C32  C16  C  0  1  N  N  S  25.709  -13.167   -6.271  -2.686   0.942   0.144  C311  AUO   28  
AUO  O32  O13  O  0  1  N  N  N  25.663  -13.858   -5.021  -3.907   0.301   0.520  O311  AUO   29  
AUO  O52  O14  O  0  1  N  N  N  26.949  -11.095   -7.681  -0.040   1.759   0.812  O511  AUO   30  
AUO  C62  C17  C  0  1  N  N  S  27.224  -12.423   -8.124  -0.217   0.657  -0.081  C111  AUO   31  
AUO  C19  C18  C  0  1  N  N  N  31.115  -12.846   -9.571   0.760  -0.020  -2.853  C19   AUO   32  
AUO  C22  C19  C  0  1  N  N  R  27.067  -13.381   -6.940  -1.530  -0.058   0.247  C211  AUO   33  
AUO  O22  O15  O  0  1  N  N  N  27.051  -14.738   -7.410  -1.737  -1.125  -0.680  O211  AUO   34  
AUO  O11  O16  O  0  1  N  N  N  25.888   -6.858  -12.438   9.289  -0.008   2.209  O11   AUO   35  
AUO  C55  C20  C  0  1  N  N  N  25.696   -7.512  -13.509   8.194  -0.116   1.441  C15   AUO   36  
AUO  O    O17  O  0  1  N  N  N  24.540   -7.833  -13.885   7.160  -0.521   1.918  O     AUO   37  
AUO  C23  C21  C  0  1  N  N  R  26.915   -7.910  -14.343   8.253   0.268  -0.012  C212  AUO   38  
AUO  C15  C22  C  0  1  N  N  N  26.550   -8.636  -15.622   8.800   1.686  -0.159  C112  AUO   39  
AUO  C54  C23  C  0  1  N  N  N  27.544   -6.608  -14.840   9.293  -0.665  -0.682  C14   AUO   40  
AUO  C53  C24  C  0  1  N  N  S  27.902   -8.737  -13.483   6.933   0.084  -0.725  C512  AUO   41  
AUO  C63  C25  C  0  1  N  N  N  28.292   -8.073  -12.146   6.321  -1.296  -0.495  C612  AUO   42  
AUO  C7   C26  C  0  1  N  N  N  29.528   -8.763  -11.611   5.281  -1.518  -1.606  C7    AUO   43  
AUO  C9   C27  C  0  1  N  N  R  29.295  -10.244  -11.391   4.194  -0.466  -1.499  C9    AUO   44  
AUO  C17  C28  C  0  1  N  N  N  30.657  -10.895  -11.107   3.226  -0.558  -2.706  C17   AUO   45  
AUO  C14  C29  C  0  1  N  N  N  30.266  -11.998  -10.148   1.870  -0.138  -2.166  C113  AUO   46  
AUO  C10  C30  C  0  1  N  N  N  28.464  -10.531  -10.134   3.260  -0.791  -0.312  C10   AUO   47  
AUO  C18  C31  C  0  1  N  N  S  28.798  -11.994   -9.912   2.043   0.108  -0.674  C18   AUO   48  
AUO  C12  C32  C  0  1  N  N  N  28.094  -12.790  -11.007   2.458   1.558  -0.427  C12   AUO   49  
AUO  C13  C33  C  0  1  N  N  N  28.566  -12.436  -12.403   3.621   1.982  -1.307  C13   AUO   50  
AUO  C8   C34  C  0  1  N  N  R  28.727  -10.914  -12.650   4.726   0.951  -1.446  C8    AUO   51  
AUO  C43  C35  C  0  1  N  N  S  27.483  -10.188  -13.251   5.891   1.171  -0.488  C412  AUO   52  
AUO  C16  C36  C  0  1  N  N  N  26.200  -10.293  -12.384   5.397   1.211   0.954  C16   AUO   53  
AUO  C33  C37  C  0  1  N  N  N  27.162  -10.845  -14.573   6.535   2.530  -0.816  C312  AUO   54  
AUO  C    C38  C  0  1  N  N  N  26.156  -10.080  -15.444   7.746   2.753   0.087  C     AUO   55  
AUO  O19  O18  O  0  1  N  N  N  28.575  -12.495   -8.594   0.873  -0.256   0.068  O19   AUO   56  
AUO  H1   H1   H  0  1  N  N  N  28.263  -17.888   -2.730  -5.340   5.930   0.009  H1    AUO   57  
AUO  H2   H2   H  0  1  N  N  N  26.544  -16.582   -1.829  -6.519   4.277   1.266  H2    AUO   58  
AUO  H3   H3   H  0  1  N  N  N  26.083  -18.310   -1.995  -7.391   4.728  -0.219  H3    AUO   59  
AUO  H4   H4   H  0  1  N  N  N  24.272  -16.862   -2.839  -6.265   2.820  -1.403  H4    AUO   60  
AUO  H5   H5   H  0  1  N  N  N  25.796  -17.804   -5.321  -7.813   2.109   1.131  H5    AUO   61  
AUO  H6   H6   H  0  1  N  N  N  25.183  -19.654   -3.994  -9.630   2.243  -0.413  H6    AUO   62  
AUO  H7   H7   H  0  1  N  N  N  22.898  -17.001   -4.742  -7.441   0.568  -1.480  H7    AUO   63  
AUO  H8   H8   H  0  1  N  N  N  23.080  -18.711   -6.327  -8.681  -1.053  -0.240  H8    AUO   64  
AUO  H9   H9   H  0  1  N  N  N  23.942  -14.628   -4.082  -4.925   0.803  -1.207  H9    AUO   65  
AUO  H10  H10  H  0  1  N  N  N  25.020  -15.886   -6.625  -6.409  -0.005   1.337  H10   AUO   66  
AUO  H11  H11  H  0  1  N  N  N  23.382  -14.203   -6.863  -5.347  -1.791   0.157  H11   AUO   67  
AUO  H12  H12  H  0  1  N  N  N  29.885  -18.194  -12.146   0.261  -3.864   4.104  H12   AUO   68  
AUO  H13  H13  H  0  1  N  N  N  29.078  -16.156  -11.401   0.343  -4.667   1.826  H13   AUO   69  
AUO  H14  H14  H  0  1  N  N  N  28.136  -17.550  -10.772  -0.863  -5.504   2.832  H14   AUO   70  
AUO  H15  H15  H  0  1  N  N  N  30.298  -15.957   -9.332  -2.589  -3.853   2.046  H15   AUO   71  
AUO  H16  H16  H  0  1  N  N  N  28.815  -18.495   -8.504  -1.093  -5.387  -0.130  H16   AUO   72  
AUO  H17  H17  H  0  1  N  N  N  31.017  -19.181   -8.105  -2.692  -7.050   0.493  H17   AUO   73  
AUO  H18  H18  H  0  1  N  N  N  30.557  -16.674   -6.806  -3.994  -4.440   0.010  H18   AUO   74  
AUO  H19  H19  H  0  1  N  N  N  29.780  -18.150   -5.152  -3.981  -5.350  -2.200  H19   AUO   75  
AUO  H20  H20  H  0  1  N  N  N  29.139  -14.653   -7.485  -3.154  -2.086   0.476  H20   AUO   76  
AUO  H21  H21  H  0  1  N  N  N  27.546  -17.177   -6.738  -1.685  -3.537  -1.774  H21   AUO   77  
AUO  H22  H22  H  0  1  N  N  N  28.606  -16.749   -4.712  -3.358  -1.981  -2.476  H22   AUO   78  
AUO  H23  H23  H  0  1  N  N  N  24.968   -7.906   -8.200   0.696   5.287   1.869  H23   AUO   79  
AUO  H24  H24  H  0  1  N  N  N  26.194   -8.934   -6.456  -0.628   3.483   2.703  H24   AUO   80  
AUO  H25  H25  H  0  1  N  N  N  24.435   -9.286   -6.353  -1.585   4.599   1.700  H25   AUO   81  
AUO  H26  H26  H  0  1  N  N  N  24.900  -11.249   -7.966  -1.109   3.142  -0.290  H26   AUO   82  
AUO  H27  H27  H  0  1  N  N  N  26.226  -11.384   -5.216  -2.386   1.764   2.116  H27   AUO   83  
AUO  H28  H28  H  0  1  N  N  N  24.088  -12.068   -4.606  -3.339   3.870   1.510  H28   AUO   84  
AUO  H29  H29  H  0  1  N  N  N  24.915  -13.527   -6.942  -2.765   1.306  -0.880  H29   AUO   85  
AUO  H30  H30  H  0  1  N  N  N  26.524  -12.717   -8.920  -0.248   1.022  -1.107  H30   AUO   86  
AUO  H31  H31  H  0  1  N  N  N  30.748  -13.592   -8.882   0.774  -0.135  -3.927  H31   AUO   87  
AUO  H32  H32  H  0  1  N  N  N  32.170  -12.788   -9.792  -0.170   0.192  -2.345  H32   AUO   88  
AUO  H33  H33  H  0  1  N  N  N  27.876  -13.217   -6.213  -1.484  -0.458   1.260  H33   AUO   89  
AUO  H34  H34  H  0  1  N  N  N  25.053   -6.680  -12.021   9.203  -0.266   3.137  H34   AUO   90  
AUO  H35  H35  H  0  1  N  N  N  27.419   -8.600  -16.295   9.622   1.818   0.556  H35   AUO   91  
AUO  H36  H36  H  0  1  N  N  N  25.705   -8.106  -16.086   9.217   1.805  -1.162  H36   AUO   92  
AUO  H37  H37  H  0  1  N  N  N  27.850   -5.996  -13.979   8.977  -1.702  -0.569  H37   AUO   93  
AUO  H38  H38  H  0  1  N  N  N  28.425   -6.839  -15.457   9.370  -0.423  -1.742  H38   AUO   94  
AUO  H39  H39  H  0  1  N  N  N  26.810   -6.053  -15.442  10.264  -0.527  -0.206  H39   AUO   95  
AUO  H40  H40  H  0  1  N  N  N  28.831   -8.786  -14.069   7.163   0.124  -1.820  H40   AUO   96  
AUO  H41  H41  H  0  1  N  N  N  28.504   -7.006  -12.309   7.078  -2.073  -0.571  H41   AUO   97  
AUO  H42  H42  H  0  1  N  N  N  27.467   -8.177  -11.425   5.829  -1.356   0.470  H42   AUO   98  
AUO  H43  H43  H  0  1  N  N  N  30.348   -8.635  -12.333   5.767  -1.440  -2.578  H43   AUO   99  
AUO  H44  H44  H  0  1  N  N  N  29.808   -8.300  -10.653   4.841  -2.508  -1.498  H44   AUO  100  
AUO  H45  H45  H  0  1  N  N  N  31.108  -11.301  -12.024   3.551   0.123  -3.488  H45   AUO  101  
AUO  H46  H46  H  0  1  N  N  N  31.353  -10.183  -10.639   3.196  -1.584  -3.067  H46   AUO  102  
AUO  H47  H47  H  0  1  N  N  N  28.783   -9.908   -9.285   2.973  -1.853  -0.336  H47   AUO  103  
AUO  H48  H48  H  0  1  N  N  N  27.389  -10.382  -10.315   3.675  -0.550   0.654  H48   AUO  104  
AUO  H49  H49  H  0  1  N  N  N  27.014  -12.592  -10.943   1.597   2.212  -0.643  H49   AUO  105  
AUO  H50  H50  H  0  1  N  N  N  28.281  -13.860  -10.836   2.715   1.692   0.624  H50   AUO  106  
AUO  H51  H51  H  0  1  N  N  N  27.834  -12.828  -13.125   3.235   2.206  -2.312  H51   AUO  107  
AUO  H52  H52  H  0  1  N  N  N  29.540  -12.918  -12.571   4.044   2.910  -0.912  H52   AUO  108  
AUO  H53  H53  H  0  1  N  N  N  29.514  -10.823  -13.414   5.166   1.138  -2.460  H53   AUO  109  
AUO  H54  H54  H  0  1  N  N  N  26.380   -9.827  -11.404   6.212   1.519   1.609  H54   AUO  110  
AUO  H55  H55  H  0  1  N  N  N  25.372   -9.775  -12.890   4.576   1.923   1.037  H55   AUO  111  
AUO  H56  H56  H  0  1  N  N  N  25.938  -11.352  -12.244   5.049   0.221   1.247  H56   AUO  112  
AUO  H57  H57  H  0  1  N  N  N  26.747  -11.843  -14.368   6.852   2.523  -1.861  H57   AUO  113  
AUO  H58  H58  H  0  1  N  N  N  28.099  -10.947  -15.141   5.808   3.321  -0.653  H58   AUO  114  
AUO  H59  H59  H  0  1  N  N  N  25.167  -10.122  -14.965   7.458   2.776   1.136  H59   AUO  115  
AUO  H60  H60  H  0  1  N  N  N  26.105  -10.559  -16.433   8.178   3.737  -0.153  H60   AUO  116  
#   #
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
AUO  C15  C    SING  N  N    1  
AUO  C15  C23  SING  N  N    2  
AUO  C    C33  SING  N  N    3  
AUO  C54  C23  SING  N  N    4  
AUO  C33  C43  SING  N  N    5  
AUO  C23  C55  SING  N  N    6  
AUO  C23  C53  SING  N  N    7  
AUO  O    C55  DOUB  N  N    8  
AUO  C55  O11  SING  N  N    9  
AUO  C53  C43  SING  N  N   10  
AUO  C53  C63  SING  N  N   11  
AUO  C43  C8   SING  N  N   12  
AUO  C43  C16  SING  N  N   13  
AUO  C8   C13  SING  N  N   14  
AUO  C8   C9   SING  N  N   15  
AUO  C13  C12  SING  N  N   16  
AUO  C63  C7   SING  N  N   17  
AUO  C7   C9   SING  N  N   18  
AUO  C9   C17  SING  N  N   19  
AUO  C9   C10  SING  N  N   20  
AUO  O61  C61  SING  N  N   21  
AUO  C17  C14  SING  N  N   22  
AUO  C12  C18  SING  N  N   23  
AUO  C61  C51  SING  N  N   24  
AUO  C14  C18  SING  N  N   25  
AUO  C14  C19  DOUB  N  N   26  
AUO  C10  C18  SING  N  N   27  
AUO  C18  O19  SING  N  N   28  
AUO  C51  O51  SING  N  N   29  
AUO  C51  C41  SING  N  N   30  
AUO  O51  C11  SING  N  N   31  
AUO  O41  C41  SING  N  N   32  
AUO  O19  C62  SING  N  N   33  
AUO  C41  C31  SING  N  N   34  
AUO  O62  C64  SING  N  N   35  
AUO  C62  O52  SING  N  N   36  
AUO  C62  C22  SING  N  N   37  
AUO  O52  C52  SING  N  N   38  
AUO  C11  O22  SING  N  N   39  
AUO  C11  C21  SING  N  N   40  
AUO  O22  C22  SING  N  N   41  
AUO  C52  C64  SING  N  N   42  
AUO  C52  C42  SING  N  N   43  
AUO  C31  C21  SING  N  N   44  
AUO  C31  O31  SING  N  N   45  
AUO  C22  C32  SING  N  N   46  
AUO  C21  O21  SING  N  N   47  
AUO  O3   C3   SING  N  N   48  
AUO  O2   C2   SING  N  N   49  
AUO  C32  C42  SING  N  N   50  
AUO  C32  O32  SING  N  N   51  
AUO  C42  O42  SING  N  N   52  
AUO  C2   C3   SING  N  N   53  
AUO  C2   C1   SING  N  N   54  
AUO  C3   C4   SING  N  N   55  
AUO  O32  C1   SING  N  N   56  
AUO  C1   O5   SING  N  N   57  
AUO  C4   O4   SING  N  N   58  
AUO  C4   C5   SING  N  N   59  
AUO  O5   C5   SING  N  N   60  
AUO  C5   C6   SING  N  N   61  
AUO  O6   C6   SING  N  N   62  
AUO  O6   H1   SING  N  N   63  
AUO  C6   H2   SING  N  N   64  
AUO  C6   H3   SING  N  N   65  
AUO  C5   H4   SING  N  N   66  
AUO  C4   H5   SING  N  N   67  
AUO  O4   H6   SING  N  N   68  
AUO  C3   H7   SING  N  N   69  
AUO  O3   H8   SING  N  N   70  
AUO  C1   H9   SING  N  N   71  
AUO  C2   H10  SING  N  N   72  
AUO  O2   H11  SING  N  N   73  
AUO  O61  H12  SING  N  N   74  
AUO  C61  H13  SING  N  N   75  
AUO  C61  H14  SING  N  N   76  
AUO  C51  H15  SING  N  N   77  
AUO  C41  H16  SING  N  N   78  
AUO  O41  H17  SING  N  N   79  
AUO  C31  H18  SING  N  N   80  
AUO  O31  H19  SING  N  N   81  
AUO  C11  H20  SING  N  N   82  
AUO  C21  H21  SING  N  N   83  
AUO  O21  H22  SING  N  N   84  
AUO  O62  H23  SING  N  N   85  
AUO  C64  H24  SING  N  N   86  
AUO  C64  H25  SING  N  N   87  
AUO  C52  H26  SING  N  N   88  
AUO  C42  H27  SING  N  N   89  
AUO  O42  H28  SING  N  N   90  
AUO  C32  H29  SING  N  N   91  
AUO  C62  H30  SING  N  N   92  
AUO  C19  H31  SING  N  N   93  
AUO  C19  H32  SING  N  N   94  
AUO  C22  H33  SING  N  N   95  
AUO  O11  H34  SING  N  N   96  
AUO  C15  H35  SING  N  N   97  
AUO  C15  H36  SING  N  N   98  
AUO  C54  H37  SING  N  N   99  
AUO  C54  H38  SING  N  N  100  
AUO  C54  H39  SING  N  N  101  
AUO  C53  H40  SING  N  N  102  
AUO  C63  H41  SING  N  N  103  
AUO  C63  H42  SING  N  N  104  
AUO  C7   H43  SING  N  N  105  
AUO  C7   H44  SING  N  N  106  
AUO  C17  H45  SING  N  N  107  
AUO  C17  H46  SING  N  N  108  
AUO  C10  H47  SING  N  N  109  
AUO  C10  H48  SING  N  N  110  
AUO  C12  H49  SING  N  N  111  
AUO  C12  H50  SING  N  N  112  
AUO  C13  H51  SING  N  N  113  
AUO  C13  H52  SING  N  N  114  
AUO  C8   H53  SING  N  N  115  
AUO  C16  H54  SING  N  N  116  
AUO  C16  H55  SING  N  N  117  
AUO  C16  H56  SING  N  N  118  
AUO  C33  H57  SING  N  N  119  
AUO  C33  H58  SING  N  N  120  
AUO  C    H59  SING  N  N  121  
AUO  C    H60  SING  N  N  122  
#   #
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
AUO  SMILES            ACDLabs               12.01  "OCC1C(O)C(O)C(C(O1)OC2C(C(CO)OC(C2OC3OC(CO)C(C(C3O)O)O)OC76C(=C)/CC5(CCC4C(C(O)=O)(CCCC4(C5CC6)C)C)C7)O)O"  
AUO  InChI             InChI                 1.03   "InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(49)50)21(37)6-10-38(16,15-37)56-33-30(55-32-28(48)26(46)23(43)18(13-40)52-32)29(24(44)19(14-41)53-33)54-31-27(47)25(45)22(42)17(12-39)51-31/h17-33,39-48H,1,4-15H2,2-3H3,(H,49,50)/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27-,28-,29+,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1"  
AUO  InChIKey          InChI                 1.03   DRSKVOAJKLUMCL-MMUIXFKXSA-N  
AUO  SMILES_CANONICAL  CACTVS                3.385  "C[C@@]12CCC[C@](C)([C@H]1CC[C@]34CC(=C)[C@](CC[C@@H]23)(C4)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(O)=O"  
AUO  SMILES            CACTVS                3.385  "C[C]12CCC[C](C)([CH]1CC[C]34CC(=C)[C](CC[CH]23)(C4)O[CH]5O[CH](CO)[CH](O)[CH](O[CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O)[CH]5O[CH]7O[CH](CO)[CH](O)[CH](O)[CH]7O)C(O)=O"  
AUO  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O"  
AUO  SMILES            "OpenEye OEToolkits"  2.0.6  "CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)(C)C(=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          AUO
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          ACDLabs
_pdbx_chem_comp_identifier.program_version  12.01
_pdbx_chem_comp_identifier.identifier       "(8alpha,9beta,10alpha,13alpha)-13-{[beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranosyl]oxy}kaur-16-en-18-oic acid"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
AUO  "Create component"  2018-11-28  RCSB  
AUO  "Initial release"   2019-07-31  RCSB  
##
