data_KZO
# 
_chem_comp.id                                    KZO 
_chem_comp.name                                  "Astragaloside IV" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C41 H68 O14" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-11-01 
_chem_comp.pdbx_modified_date                    2023-09-08 
_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                        784.970 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KZO 
_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        8H8I 
_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 
KZO C4  C1  C 0 1 N N R 2.124   41.372 37.180 -7.994  4.222  -0.216 C4  KZO 1   
KZO C5  C2  C 0 1 N N N 1.525   42.745 36.927 -6.510  4.427  -0.532 C5  KZO 2   
KZO C6  C3  C 0 1 N N S -1.093  43.044 33.340 -3.812  1.317  0.188  C6  KZO 3   
KZO C7  C4  C 0 1 N N N -0.886  44.457 33.859 -3.163  2.346  1.113  C7  KZO 4   
KZO C8  C5  C 0 1 N N N -2.021  45.382 33.438 -1.689  2.527  0.734  C8  KZO 5   
KZO C10 C6  C 0 1 N N R -2.396  43.961 31.404 -1.665  0.073  -0.053 C10 KZO 6   
KZO C13 C7  C 0 1 N N N -1.609  41.519 31.434 -3.832  -1.078 -0.529 C13 KZO 7   
KZO C15 C8  C 0 1 N N N -3.027  45.100 29.138 0.518   -1.141 -0.213 C15 KZO 8   
KZO C17 C9  C 0 1 N N S -2.796  46.591 31.224 0.506   1.105  1.018  C17 KZO 9   
KZO C20 C10 C 0 1 N N R -5.422  47.833 30.681 3.222   1.544  0.213  C20 KZO 10  
KZO C21 C11 C 0 1 N N S -5.092  46.396 30.161 2.401   0.433  -0.481 C21 KZO 11  
KZO C22 C12 C 0 1 N N N -5.964  46.278 28.893 3.482   -0.592 -0.841 C22 KZO 12  
KZO C24 C13 C 0 1 N N R -6.968  47.836 30.475 4.452   1.687  -0.684 C24 KZO 13  
KZO C26 C14 C 0 1 N N N -7.693  50.251 29.906 5.987   0.945  1.165  C26 KZO 14  
KZO C28 C15 C 0 1 N N R -9.756  49.343 29.435 7.823   1.250  -0.339 C28 KZO 15  
KZO C1  C16 C 0 1 N N S 0.285   41.954 35.064 -6.043  2.096  -0.214 C1  KZO 16  
KZO C11 C17 C 0 1 N N N -1.264  42.965 31.817 -3.134  -0.045 0.358  C11 KZO 17  
KZO C12 C18 C 0 1 N N N 0.073   43.327 31.160 -3.222  -0.483 1.821  C12 KZO 18  
KZO C14 C19 C 0 1 N N S -2.783  43.793 29.913 -0.935  -1.241 0.173  C14 KZO 19  
KZO C16 C20 C 0 1 N N S -3.565  46.308 29.922 1.318   -0.050 0.453  C16 KZO 20  
KZO C18 C21 C 0 1 N N N -3.311  47.758 32.071 1.204   2.449  1.270  C18 KZO 21  
KZO C19 C22 C 0 1 N N N -4.846  47.950 32.094 2.316   2.763  0.273  C19 KZO 22  
KZO C2  C23 C 0 1 N N R 0.888   40.566 35.191 -7.509  1.798  0.116  C2  KZO 23  
KZO C23 C24 C 0 1 N N R -6.968  47.429 28.981 4.657   0.296  -1.330 C23 KZO 24  
KZO C25 C25 C 0 1 N N R -7.879  49.029 30.830 5.675   2.068  0.153  C25 KZO 25  
KZO C27 C26 C 0 1 N N N -9.106  50.709 29.584 7.539   0.903  1.144  C27 KZO 26  
KZO C29 C27 C 0 1 N N N -11.284 49.303 29.433 9.219   1.859  -0.485 C29 KZO 27  
KZO C3  C28 C 0 1 N N S 1.163   40.310 36.664 -8.404  2.802  -0.618 C3  KZO 28  
KZO C30 C29 C 0 1 N N N -11.819 47.876 29.438 9.431   2.308  -1.932 C30 KZO 29  
KZO C31 C30 C 0 1 N N N -11.847 50.079 28.255 9.350   3.065  0.448  C31 KZO 30  
KZO C32 C31 C 0 1 N N N -7.819  49.453 32.288 5.409   3.378  0.897  C32 KZO 31  
KZO C33 C32 C 0 1 N N N -5.600  45.324 31.159 1.765   0.984  -1.759 C33 KZO 32  
KZO C34 C33 C 0 1 N N N -4.774  48.897 29.773 3.623   1.110  1.624  C34 KZO 33  
KZO C35 C34 C 0 1 N N N -1.293  46.386 31.178 -0.469  0.711  2.158  C35 KZO 34  
KZO C36 C35 C 0 1 N N R -3.962  42.001 28.726 -1.497  -3.563 -0.025 C36 KZO 35  
KZO C37 C36 C 0 1 N N R -5.085  41.027 29.038 -2.280  -4.550 -0.893 C37 KZO 36  
KZO C38 C37 C 0 1 N N S -5.280  40.063 27.893 -2.160  -5.954 -0.292 C38 KZO 37  
KZO C39 C38 C 0 1 N N S -5.487  40.811 26.591 -0.678  -6.325 -0.181 C39 KZO 38  
KZO C40 C39 C 0 1 N N R -4.357  41.812 26.377 0.043   -5.269 0.660  C40 KZO 39  
KZO C41 C40 C 0 1 N N N -4.564  42.706 25.181 1.536   -5.601 0.724  C41 KZO 40  
KZO C9  C41 C 0 1 N N R -2.146  45.392 31.929 -1.000  1.160  0.791  C9  KZO 41  
KZO O1  O1  O 0 1 N N N 1.215   42.925 35.537 -5.737  3.442  0.157  O1  KZO 42  
KZO O10 O2  O 0 1 N N N -3.450  43.574 25.049 2.190   -4.683 1.603  O10 KZO 43  
KZO O11 O3  O 0 1 N N N -4.241  42.684 27.522 -0.134  -3.983 0.061  O11 KZO 44  
KZO O12 O4  O 0 1 N N N -5.488  39.885 25.513 -0.552  -7.604 0.444  O12 KZO 45  
KZO O13 O5  O 0 1 N N N -6.402  39.225 28.168 -2.827  -6.895 -1.135 O13 KZO 46  
KZO O14 O6  O 0 1 N N N -4.786  40.315 30.232 -3.655  -4.164 -0.934 O14 KZO 47  
KZO O2  O7  O 0 1 N N N 2.338   41.194 38.582 -8.773  5.170  -0.949 O2  KZO 48  
KZO O3  O8  O 0 1 N N N 1.691   39.002 36.866 -9.768  2.579  -0.257 O3  KZO 49  
KZO O4  O9  O 0 1 N N N -0.035  39.606 34.695 -7.834  0.472  -0.307 O4  KZO 50  
KZO O5  O10 O 0 1 N N N -0.013  42.167 33.708 -5.199  1.199  0.510  O5  KZO 51  
KZO O6  O11 O 0 1 N N N -11.676 49.971 30.634 10.203  0.882  -0.140 O6  KZO 52  
KZO O7  O12 O 0 1 N N N -9.256  48.622 30.577 6.819   2.214  -0.697 O7  KZO 53  
KZO O8  O13 O 0 1 N N N -8.196  47.110 28.352 4.628   0.408  -2.754 O8  KZO 54  
KZO O9  O14 O 0 1 N N N -3.915  42.915 29.788 -1.557  -2.261 -0.611 O9  KZO 55  
KZO H1  H1  H 0 1 N N N 3.076   41.289 36.635 -8.161  4.362  0.852  H1  KZO 56  
KZO H2  H2  H 0 1 N N N 2.247   43.515 37.237 -6.350  4.328  -1.606 H2  KZO 57  
KZO H3  H3  H 0 1 N N N 0.603   42.849 37.517 -6.203  5.421  -0.209 H3  KZO 58  
KZO H4  H4  H 0 1 N N N -2.020  42.661 33.792 -3.708  1.644  -0.846 H4  KZO 59  
KZO H5  H5  H 0 1 N N N -0.837  44.430 34.958 -3.682  3.300  1.016  H5  KZO 60  
KZO H6  H6  H 0 1 N N N 0.061   44.849 33.459 -3.231  2.000  2.145  H6  KZO 61  
KZO H7  H7  H 0 1 N N N -1.811  46.402 33.793 -1.617  2.931  -0.275 H7  KZO 62  
KZO H8  H8  H 0 1 N N N -2.964  45.027 33.880 -1.212  3.210  1.437  H8  KZO 63  
KZO H9  H9  H 0 1 N N N -3.280  43.614 31.959 -1.603  0.344  -1.107 H9  KZO 64  
KZO H10 H10 H 0 1 N N N -2.567  41.236 31.895 -3.539  -2.081 -0.217 H10 KZO 65  
KZO H11 H11 H 0 1 N N N -1.691  41.439 30.340 -4.912  -0.968 -0.433 H11 KZO 66  
KZO H12 H12 H 0 1 N N N -0.816  40.846 31.793 -3.541  -0.921 -1.567 H12 KZO 67  
KZO H13 H13 H 0 1 N N N -2.068  45.400 28.690 0.993   -2.095 0.014  H13 KZO 68  
KZO H14 H14 H 0 1 N N N -3.751  44.878 28.340 0.571   -0.989 -1.291 H14 KZO 69  
KZO H15 H15 H 0 1 N N N -6.488  45.311 28.875 3.773   -1.169 0.036  H15 KZO 70  
KZO H16 H16 H 0 1 N N N -5.344  46.376 27.989 3.138   -1.250 -1.640 H16 KZO 71  
KZO H17 H17 H 0 1 N N N -7.355  46.971 31.033 4.273   2.439  -1.452 H17 KZO 72  
KZO H18 H18 H 0 1 N N N -7.159  49.965 28.988 5.620   1.204  2.158  H18 KZO 73  
KZO H19 H19 H 0 1 N N N -7.135  51.046 30.422 5.566   -0.004 0.834  H19 KZO 74  
KZO H20 H20 H 0 1 N N N -9.390  48.876 28.509 7.731   0.359  -0.960 H20 KZO 75  
KZO H21 H21 H 0 1 N N N -0.635  41.993 35.665 -5.878  1.967  -1.284 H21 KZO 76  
KZO H22 H22 H 0 1 N N N 0.843   42.606 31.473 -2.727  0.255  2.452  H22 KZO 77  
KZO H23 H23 H 0 1 N N N -0.036  43.295 30.066 -4.269  -0.566 2.113  H23 KZO 78  
KZO H24 H24 H 0 1 N N N 0.371   44.340 31.469 -2.734  -1.450 1.941  H24 KZO 79  
KZO H25 H25 H 0 1 N N N -1.927  43.301 29.427 -1.006  -1.511 1.227  H25 KZO 80  
KZO H26 H26 H 0 1 N N N -3.341  47.172 29.279 1.825   -0.508 1.303  H26 KZO 81  
KZO H27 H27 H 0 1 N N N -2.976  47.597 33.106 0.459   3.243  1.221  H27 KZO 82  
KZO H28 H28 H 0 1 N N N -2.861  48.683 31.680 1.629   2.437  2.274  H28 KZO 83  
KZO H29 H29 H 0 1 N N N -5.080  48.945 32.499 2.883   3.631  0.611  H29 KZO 84  
KZO H30 H30 H 0 1 N N N -5.298  47.178 32.734 1.889   2.957  -0.711 H30 KZO 85  
KZO H31 H31 H 0 1 N N N 1.833   40.525 34.630 -7.666  1.887  1.191  H31 KZO 86  
KZO H32 H32 H 0 1 N N N -6.521  48.272 28.434 5.607   -0.130 -1.008 H32 KZO 87  
KZO H33 H33 H 0 1 N N N -9.150  51.293 28.653 7.962   1.655  1.811  H33 KZO 88  
KZO H34 H34 H 0 1 N N N -9.550  51.292 30.404 7.909   -0.091 1.393  H34 KZO 89  
KZO H35 H35 H 0 1 N N N 0.215   40.411 37.212 -8.284  2.679  -1.694 H35 KZO 90  
KZO H36 H36 H 0 1 N N N -11.401 47.330 30.297 8.680   3.054  -2.194 H36 KZO 91  
KZO H37 H37 H 0 1 N N N -12.916 47.896 29.515 10.425  2.742  -2.036 H37 KZO 92  
KZO H38 H38 H 0 1 N N N -11.526 47.372 28.505 9.338   1.449  -2.596 H38 KZO 93  
KZO H39 H39 H 0 1 N N N -12.946 50.034 28.277 9.198   2.745  1.479  H39 KZO 94  
KZO H40 H40 H 0 1 N N N -11.521 51.128 28.318 10.344  3.498  0.344  H40 KZO 95  
KZO H41 H41 H 0 1 N N N -11.481 49.637 27.316 8.599   3.810  0.185  H41 KZO 96  
KZO H42 H42 H 0 1 N N N -7.953  48.572 32.932 4.457   3.309  1.423  H42 KZO 97  
KZO H43 H43 H 0 1 N N N -6.842  49.914 32.496 6.209   3.557  1.615  H43 KZO 98  
KZO H44 H44 H 0 1 N N N -8.618  50.181 32.491 5.370   4.200  0.182  H44 KZO 99  
KZO H45 H45 H 0 1 N N N -5.005  45.371 32.083 2.524   1.495  -2.352 H45 KZO 100 
KZO H46 H46 H 0 1 N N N -6.658  45.514 31.394 1.344   0.162  -2.338 H46 KZO 101 
KZO H47 H47 H 0 1 N N N -5.499  44.326 30.708 0.974   1.687  -1.498 H47 KZO 102 
KZO H48 H48 H 0 1 N N N -5.016  49.901 30.153 2.727   0.955  2.224  H48 KZO 103 
KZO H49 H49 H 0 1 N N N -3.683  48.760 29.769 4.190   0.180  1.570  H49 KZO 104 
KZO H50 H50 H 0 1 N N N -5.161  48.790 28.749 4.238   1.884  2.082  H50 KZO 105 
KZO H51 H51 H 0 1 N N N -0.810  46.090 30.235 -0.550  -0.346 2.409  H51 KZO 106 
KZO H52 H52 H 0 1 N N N -0.630  47.067 31.732 -0.575  1.404  2.993  H52 KZO 107 
KZO H53 H53 H 0 1 N N N -3.016  41.446 28.646 -1.932  -3.532 0.974  H53 KZO 108 
KZO H54 H54 H 0 1 N N N -6.014  41.601 29.172 -1.872  -4.550 -1.904 H54 KZO 109 
KZO H55 H55 H 0 1 N N N -4.374  39.446 27.799 -2.615  -5.966 0.699  H55 KZO 110 
KZO H56 H56 H 0 1 N N N -6.443  41.353 26.634 -0.237  -6.362 -1.177 H56 KZO 111 
KZO H57 H57 H 0 1 N N N -3.418  41.255 26.242 -0.371  -5.261 1.667  H57 KZO 112 
KZO H58 H58 H 0 1 N N N -5.479  43.300 25.320 1.666   -6.616 1.097  H58 KZO 113 
KZO H59 H59 H 0 1 N N N -4.661  42.091 24.274 1.969   -5.521 -0.273 H59 KZO 114 
KZO H60 H60 H 0 1 N N N -3.576  44.140 24.296 3.141   -4.834 1.692  H60 KZO 115 
KZO H61 H61 H 0 1 N N N -6.189  39.256 25.636 -0.990  -8.321 -0.034 H61 KZO 116 
KZO H62 H62 H 0 1 N N N -6.260  38.763 28.986 -3.770  -6.716 -1.255 H62 KZO 117 
KZO H63 H63 H 0 1 N N N -4.665  40.930 30.946 -3.818  -3.340 -1.413 H63 KZO 118 
KZO H64 H64 H 0 1 N N N 2.938   41.859 38.898 -8.564  6.092  -0.746 H64 KZO 119 
KZO H65 H65 H 0 1 N N N 1.854   38.865 37.792 -10.392 3.181  -0.686 H65 KZO 120 
KZO H66 H66 H 0 1 N N N 0.339   38.736 34.773 -7.301  -0.217 0.114  H66 KZO 121 
KZO H67 H67 H 0 1 N N N -11.333 49.501 31.385 10.129  0.551  0.765  H67 KZO 122 
KZO H68 H68 H 0 1 N N N -8.791  47.846 28.427 4.727   -0.435 -3.217 H68 KZO 123 
# 
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 
KZO O10 C41 SING N N 1   
KZO C41 C40 SING N N 2   
KZO O12 C39 SING N N 3   
KZO C40 C39 SING N N 4   
KZO C40 O11 SING N N 5   
KZO C39 C38 SING N N 6   
KZO O11 C36 SING N N 7   
KZO C38 O13 SING N N 8   
KZO C38 C37 SING N N 9   
KZO C31 C29 SING N N 10  
KZO O8  C23 SING N N 11  
KZO C36 C37 SING N N 12  
KZO C36 O9  SING N N 13  
KZO C22 C23 SING N N 14  
KZO C22 C21 SING N N 15  
KZO C23 C24 SING N N 16  
KZO C37 O14 SING N N 17  
KZO C15 C14 SING N N 18  
KZO C15 C16 SING N N 19  
KZO C29 C28 SING N N 20  
KZO C29 C30 SING N N 21  
KZO C29 O6  SING N N 22  
KZO C28 C27 SING N N 23  
KZO C28 O7  SING N N 24  
KZO C27 C26 SING N N 25  
KZO C34 C20 SING N N 26  
KZO O9  C14 SING N N 27  
KZO C26 C25 SING N N 28  
KZO C14 C10 SING N N 29  
KZO C16 C21 SING N N 30  
KZO C16 C17 SING N N 31  
KZO C21 C20 SING N N 32  
KZO C21 C33 SING N N 33  
KZO C24 C20 SING N N 34  
KZO C24 C25 SING N N 35  
KZO O7  C25 SING N N 36  
KZO C20 C19 SING N N 37  
KZO C25 C32 SING N N 38  
KZO C12 C11 SING N N 39  
KZO C35 C17 SING N N 40  
KZO C35 C9  SING N N 41  
KZO C17 C9  SING N N 42  
KZO C17 C18 SING N N 43  
KZO C10 C11 SING N N 44  
KZO C10 C9  SING N N 45  
KZO C13 C11 SING N N 46  
KZO C11 C6  SING N N 47  
KZO C9  C8  SING N N 48  
KZO C18 C19 SING N N 49  
KZO C6  O5  SING N N 50  
KZO C6  C7  SING N N 51  
KZO C8  C7  SING N N 52  
KZO O5  C1  SING N N 53  
KZO O4  C2  SING N N 54  
KZO C1  C2  SING N N 55  
KZO C1  O1  SING N N 56  
KZO C2  C3  SING N N 57  
KZO O1  C5  SING N N 58  
KZO C3  O3  SING N N 59  
KZO C3  C4  SING N N 60  
KZO C5  C4  SING N N 61  
KZO C4  O2  SING N N 62  
KZO C4  H1  SING N N 63  
KZO C5  H2  SING N N 64  
KZO C5  H3  SING N N 65  
KZO C6  H4  SING N N 66  
KZO C7  H5  SING N N 67  
KZO C7  H6  SING N N 68  
KZO C8  H7  SING N N 69  
KZO C8  H8  SING N N 70  
KZO C10 H9  SING N N 71  
KZO C13 H10 SING N N 72  
KZO C13 H11 SING N N 73  
KZO C13 H12 SING N N 74  
KZO C15 H13 SING N N 75  
KZO C15 H14 SING N N 76  
KZO C22 H15 SING N N 77  
KZO C22 H16 SING N N 78  
KZO C24 H17 SING N N 79  
KZO C26 H18 SING N N 80  
KZO C26 H19 SING N N 81  
KZO C28 H20 SING N N 82  
KZO C1  H21 SING N N 83  
KZO C12 H22 SING N N 84  
KZO C12 H23 SING N N 85  
KZO C12 H24 SING N N 86  
KZO C14 H25 SING N N 87  
KZO C16 H26 SING N N 88  
KZO C18 H27 SING N N 89  
KZO C18 H28 SING N N 90  
KZO C19 H29 SING N N 91  
KZO C19 H30 SING N N 92  
KZO C2  H31 SING N N 93  
KZO C23 H32 SING N N 94  
KZO C27 H33 SING N N 95  
KZO C27 H34 SING N N 96  
KZO C3  H35 SING N N 97  
KZO C30 H36 SING N N 98  
KZO C30 H37 SING N N 99  
KZO C30 H38 SING N N 100 
KZO C31 H39 SING N N 101 
KZO C31 H40 SING N N 102 
KZO C31 H41 SING N N 103 
KZO C32 H42 SING N N 104 
KZO C32 H43 SING N N 105 
KZO C32 H44 SING N N 106 
KZO C33 H45 SING N N 107 
KZO C33 H46 SING N N 108 
KZO C33 H47 SING N N 109 
KZO C34 H48 SING N N 110 
KZO C34 H49 SING N N 111 
KZO C34 H50 SING N N 112 
KZO C35 H51 SING N N 113 
KZO C35 H52 SING N N 114 
KZO C36 H53 SING N N 115 
KZO C37 H54 SING N N 116 
KZO C38 H55 SING N N 117 
KZO C39 H56 SING N N 118 
KZO C40 H57 SING N N 119 
KZO C41 H58 SING N N 120 
KZO C41 H59 SING N N 121 
KZO O10 H60 SING N N 122 
KZO O12 H61 SING N N 123 
KZO O13 H62 SING N N 124 
KZO O14 H63 SING N N 125 
KZO O2  H64 SING N N 126 
KZO O3  H65 SING N N 127 
KZO O4  H66 SING N N 128 
KZO O6  H67 SING N N 129 
KZO O8  H68 SING N N 130 
# 
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 
KZO InChI            InChI                1.06  "InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20-,21+,22-,23+,24+,25-,26+,27-,28+,29-,30-,31+,32+,33+,34-,37-,38+,39-,40+,41-/m1/s1" 
KZO InChIKey         InChI                1.06  QMNWISYXSJWHRY-RDWDXCDVSA-N                                                                                                                                                                                                                                                                                                     
KZO SMILES_CANONICAL CACTVS               3.385 "CC(C)(O)[C@H]1CC[C@@](C)(O1)[C@H]2[C@H](O)C[C@@]3(C)[C@@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]6C(C)(C)[C@H](CC[C@@]67C[C@@]47CC[C@]23C)O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O"                                                                                                                                 
KZO SMILES           CACTVS               3.385 "CC(C)(O)[CH]1CC[C](C)(O1)[CH]2[CH](O)C[C]3(C)[CH]4C[CH](O[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O)[CH]6C(C)(C)[CH](CC[C]67C[C]47CC[C]23C)O[CH]8OC[CH](O)[CH](O)[CH]8O"                                                                                                                                                               
KZO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@H]([C@@H]2[C@]6(CC[C@@H](O6)C(C)(C)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O"                                                                                                                           
KZO SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C"                                                                                                                                                                                                                   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
KZO "Create component" 2022-11-01 PDBJ 
KZO "Initial release"  2023-09-13 RCSB 
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