data_QAK
#

_chem_comp.id                                   QAK
_chem_comp.name                                 "(6~{R},10~{S},14~{R},19~{R},23~{S},24~{E},27~{S},28~{E})-2,6,10,14,19,23,27,31-octamethyldotriaconta-24,28-dien-2-ol"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C40 H78 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-05-30
_chem_comp.pdbx_modified_date                   2021-01-08
_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                       575.047
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QAK
_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       6Z5S
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
QAK  C2   C1   C  0  1  N  N  N  237.042  200.025  204.586  -18.043  -0.992  -0.061  C2   QAK    1  
QAK  C3   C2   C  0  1  N  N  N  236.972  201.194  205.591  -16.808  -1.456   0.713  C3   QAK    2  
QAK  C4   C3   C  0  1  N  N  N  235.546  201.617  205.989  -15.567  -0.925   0.043  C4   QAK    3  
QAK  CA   C4   C  0  1  N  N  N  237.355  219.634  216.464   16.118   0.317  -0.503  CA   QAK    4  
QAK  C    C5   C  0  1  N  N  N  237.954  220.903  215.824   17.353  -0.147   0.271  C    QAK    5  
QAK  O    O1   O  0  1  N  N  N  237.191  221.992  216.245   17.288   0.344   1.612  O    QAK    6  
QAK  CB   C6   C  0  1  N  N  N  236.307  218.869  215.654   14.858  -0.222   0.177  CB   QAK    7  
QAK  CD1  C7   C  0  1  N  N  N  237.939  200.349  203.393  -18.037  -1.620  -1.456  CD1  QAK    8  
QAK  CD2  C8   C  0  1  N  N  N  232.923  202.461  207.387  -12.223  -0.255   0.758  CD2  QAK    9  
QAK  CE2  C9   C  0  1  N  N  S  233.389  200.987  207.331  -13.461   0.310   0.059  CE2  QAK   10  
QAK  CE3  C10  C  0  1  N  N  N  231.396  202.660  207.546  -10.985   0.177   0.014  CE3  QAK   11  
QAK  CZ2  C11  C  0  1  N  N  N  234.915  200.804  207.145  -14.702  -0.220   0.729  CZ2  QAK   12  
QAK  CZ3  C12  C  0  1  N  N  N  230.937  204.066  207.963  -10.027   0.807   0.647  CZ3  QAK   13  
QAK  C10  C13  C  0  1  N  N  S  229.511  204.189  208.551   -8.789   1.238  -0.098  C10  QAK   14  
QAK  C11  C14  C  0  1  N  N  N  229.235  205.556  209.194   -7.561   0.573   0.526  C11  QAK   15  
QAK  C12  C15  C  0  1  N  N  N  227.759  205.941  209.401   -6.321   0.910  -0.304  C12  QAK   16  
QAK  C13  C16  C  0  1  N  N  N  227.464  207.446  209.273   -5.093   0.245   0.320  C13  QAK   17  
QAK  C14  C17  C  0  1  N  N  R  226.582  208.083  210.365   -3.853   0.583  -0.510  C14  QAK   18  
QAK  C15  C18  C  0  1  N  N  N  226.184  209.539  210.018   -2.608   0.022   0.182  C15  QAK   19  
QAK  C16  C19  C  0  1  N  N  N  225.281  210.231  211.050   -1.358   0.466  -0.581  C16  QAK   20  
QAK  C17  C20  C  0  1  N  N  N  225.929  211.464  211.697   -0.113  -0.095   0.110  C17  QAK   21  
QAK  C18  C21  C  0  1  N  N  N  224.938  212.511  212.219    1.137   0.349  -0.652  C18  QAK   22  
QAK  C19  C22  C  0  1  N  N  R  225.516  213.914  212.502    2.381  -0.212   0.039  C19  QAK   23  
QAK  C20  C23  C  0  1  N  N  N  224.608  214.675  213.460    2.372  -1.739  -0.053  C20  QAK   24  
QAK  C21  C24  C  0  1  N  N  N  226.976  213.889  212.993    3.635   0.333  -0.648  C21  QAK   25  
QAK  C22  C25  C  0  1  N  N  N  227.794  215.160  212.744    4.877  -0.127   0.118  C22  QAK   26  
QAK  C23  C26  C  0  1  N  N  N  229.159  215.167  213.443    6.131   0.417  -0.570  C23  QAK   27  
QAK  C24  C27  C  0  1  N  N  S  229.589  216.507  214.092    7.373  -0.042   0.197  C24  QAK   28  
QAK  C25  C28  C  0  1  N  N  N  228.603  217.611  213.717    7.372   0.585   1.592  C25  QAK   29  
QAK  C26  C29  C  0  1  N  N  N  231.014  216.959  213.716    8.629   0.396  -0.558  C26  QAK   30  
QAK  C27  C30  C  0  1  N  N  N  231.663  217.887  214.744    9.868  -0.169   0.140  C27  QAK   31  
QAK  C28  C31  C  0  1  N  N  N  233.179  218.013  214.621   11.124   0.269  -0.615  C28  QAK   32  
QAK  C29  C32  C  0  1  N  N  R  233.815  219.334  215.115   12.362  -0.296   0.084  C29  QAK   33  
QAK  C30  C33  C  0  1  N  N  N  232.743  220.299  215.595   12.347  -1.824  -0.008  C30  QAK   34  
QAK  C31  C34  C  0  1  N  N  N  234.894  219.136  216.182   13.622   0.243  -0.596  C31  QAK   35  
QAK  C35  C35  C  0  1  N  N  N  239.408  221.078  216.271   17.399  -1.676   0.290  C35  QAK   36  
QAK  C36  C36  C  0  1  N  N  N  237.969  220.802  214.296   18.614   0.392  -0.409  C36  QAK   37  
QAK  C37  C37  C  0  1  N  N  N  225.323  207.236  210.548   -3.986  -0.038  -1.902  C37  QAK   38  
QAK  C38  C38  C  0  1  N  N  N  229.256  203.078  209.571   -8.645   2.759  -0.010  C38  QAK   39  
QAK  C39  C39  C  0  1  N  N  N  232.990  200.297  208.622  -13.445   1.837   0.150  C39  QAK   40  
QAK  C40  C40  C  0  1  N  N  N  237.591  198.729  205.182  -19.306  -1.425   0.687  C40  QAK   41  
QAK  H1   H1   H  0  1  N  N  N  236.025  199.832  204.213  -18.029   0.094  -0.151  H1   QAK   42  
QAK  H2   H2   H  0  1  N  N  N  237.507  200.893  206.504  -16.857  -1.081   1.735  H2   QAK   43  
QAK  H3   H3   H  0  1  N  N  N  237.474  202.063  205.141  -16.776  -2.545   0.727  H3   QAK   44  
QAK  H4   H4   H  0  1  N  N  N  235.023  202.424  205.497  -15.390  -1.126  -1.003  H4   QAK   45  
QAK  H5   H5   H  0  1  N  N  N  236.886  219.932  217.413   16.086   1.407  -0.516  H5   QAK   46  
QAK  H6   H6   H  0  1  N  N  N  238.186  218.942  216.667   16.167  -0.057  -1.525  H6   QAK   47  
QAK  H7   H7   H  0  1  N  N  N  237.196  222.035  217.194   17.257   1.308   1.676  H7   QAK   48  
QAK  H8   H8   H  0  1  N  N  N  236.518  217.791  215.722   14.890  -1.311   0.191  H8   QAK   49  
QAK  H9   H9   H  0  1  N  N  N  236.363  219.188  214.603   14.808   0.153   1.200  H9   QAK   50  
QAK  H10  H10  H  0  1  N  N  N  237.594  201.278  202.916  -18.917  -1.290  -2.007  H10  QAK   51  
QAK  H11  H11  H  0  1  N  N  N  238.976  200.477  203.738  -17.137  -1.312  -1.989  H11  QAK   52  
QAK  H12  H12  H  0  1  N  N  N  237.893  199.525  202.666  -18.051  -2.706  -1.365  H12  QAK   53  
QAK  H13  H13  H  0  1  N  N  N  233.421  202.944  208.241  -12.180   0.120   1.781  H13  QAK   54  
QAK  H14  H14  H  0  1  N  N  N  233.236  202.953  206.454  -12.278  -1.343   0.772  H14  QAK   55  
QAK  H15  H15  H  0  1  N  N  N  232.876  200.493  206.493  -13.456   0.009  -0.988  H15  QAK   56  
QAK  H16  H16  H  0  1  N  N  N  230.694  201.857  207.374  -10.888  -0.034  -1.041  H16  QAK   57  
QAK  H17  H17  H  0  1  N  N  N  235.499  200.153  207.779  -14.878  -0.019   1.776  H17  QAK   58  
QAK  H18  H18  H  0  1  N  N  N  231.579  204.927  207.851  -10.123   1.018   1.701  H18  QAK   59  
QAK  H19  H19  H  0  1  N  N  N  228.798  204.057  207.724   -8.872   0.941  -1.143  H19  QAK   60  
QAK  H20  H20  H  0  1  N  N  N  229.722  205.564  210.180   -7.427   0.938   1.544  H20  QAK   61  
QAK  H21  H21  H  0  1  N  N  N  229.692  206.324  208.553   -7.703  -0.508   0.544  H21  QAK   62  
QAK  H22  H22  H  0  1  N  N  N  227.157  205.409  208.650   -6.455   0.544  -1.322  H22  QAK   63  
QAK  H23  H23  H  0  1  N  N  N  227.458  205.617  210.408   -6.179   1.991  -0.322  H23  QAK   64  
QAK  H24  H24  H  0  1  N  N  N  228.429  207.974  209.276   -4.959   0.611   1.339  H24  QAK   65  
QAK  H25  H25  H  0  1  N  N  N  226.962  207.605  208.307   -5.235  -0.836   0.338  H25  QAK   66  
QAK  H26  H26  H  0  1  N  N  N  227.144  208.090  211.310   -3.761   1.665  -0.602  H26  QAK   67  
QAK  H27  H27  H  0  1  N  N  N  227.106  210.131  209.921   -2.561   0.396   1.204  H27  QAK   68  
QAK  H28  H28  H  0  1  N  N  N  225.653  209.527  209.055   -2.659  -1.066   0.194  H28  QAK   69  
QAK  H29  H29  H  0  1  N  N  N  224.355  210.547  210.547   -1.405   0.092  -1.604  H29  QAK   70  
QAK  H30  H30  H  0  1  N  N  N  225.039  209.508  211.843   -1.307   1.554  -0.594  H30  QAK   71  
QAK  H31  H31  H  0  1  N  N  N  226.544  211.123  212.543   -0.067   0.279   1.133  H31  QAK   72  
QAK  H32  H32  H  0  1  N  N  N  226.573  211.946  210.946   -0.164  -1.184   0.123  H32  QAK   73  
QAK  H33  H33  H  0  1  N  N  N  224.140  212.621  211.470    1.090  -0.025  -1.675  H33  QAK   74  
QAK  H34  H34  H  0  1  N  N  N  224.509  212.129  213.157    1.188   1.437  -0.665  H34  QAK   75  
QAK  H35  H35  H  0  1  N  N  N  225.509  214.460  211.547    2.382   0.089   1.087  H35  QAK   76  
QAK  H36  H36  H  0  1  N  N  N  225.031  215.672  213.653    2.371  -2.040  -1.100  H36  QAK   77  
QAK  H37  H37  H  0  1  N  N  N  223.609  214.781  213.012    3.258  -2.138   0.440  H37  QAK   78  
QAK  H38  H38  H  0  1  N  N  N  224.528  214.121  214.407    1.479  -2.127   0.437  H38  QAK   79  
QAK  H39  H39  H  0  1  N  N  N  226.962  213.705  214.077    3.680  -0.042  -1.671  H39  QAK   80  
QAK  H40  H40  H  0  1  N  N  N  227.486  213.057  212.487    3.599   1.422  -0.661  H40  QAK   81  
QAK  H41  H41  H  0  1  N  N  N  227.959  215.259  211.661    4.832   0.247   1.141  H41  QAK   82  
QAK  H42  H42  H  0  1  N  N  N  227.214  216.022  213.107    4.914  -1.216   0.131  H42  QAK   83  
QAK  H43  H43  H  0  1  N  N  N  229.135  214.403  214.234    6.176   0.043  -1.592  H43  QAK   84  
QAK  H44  H44  H  0  1  N  N  N  229.920  214.897  212.696    6.094   1.507  -0.582  H44  QAK   85  
QAK  H45  H45  H  0  1  N  N  N  229.554  216.377  215.184    7.363  -1.128   0.287  H45  QAK   86  
QAK  H46  H46  H  0  1  N  N  N  228.917  218.557  214.182    6.477   0.273   2.131  H46  QAK   87  
QAK  H47  H47  H  0  1  N  N  N  228.583  217.729  212.624    8.257   0.258   2.138  H47  QAK   88  
QAK  H48  H48  H  0  1  N  N  N  227.598  217.342  214.075    7.382   1.671   1.503  H48  QAK   89  
QAK  H49  H49  H  0  1  N  N  N  231.645  216.064  213.611    8.587   0.023  -1.582  H49  QAK   90  
QAK  H50  H50  H  0  1  N  N  N  230.966  217.489  212.753    8.685   1.485  -0.571  H50  QAK   91  
QAK  H51  H51  H  0  1  N  N  N  231.225  218.889  214.626    9.910   0.204   1.163  H51  QAK   92  
QAK  H52  H52  H  0  1  N  N  N  231.431  217.502  215.748    9.812  -1.258   0.153  H52  QAK   93  
QAK  H53  H53  H  0  1  N  N  N  233.628  217.192  215.198   11.082  -0.105  -1.638  H53  QAK   94  
QAK  H54  H54  H  0  1  N  N  N  233.437  217.898  213.558   11.179   1.358  -0.627  H54  QAK   95  
QAK  H55  H55  H  0  1  N  N  N  234.303  219.798  214.245   12.358   0.005   1.131  H55  QAK   96  
QAK  H56  H56  H  0  1  N  N  N  233.215  221.230  215.941   12.351  -2.125  -1.056  H56  QAK   97  
QAK  H57  H57  H  0  1  N  N  N  232.054  220.523  214.767   13.229  -2.226   0.490  H57  QAK   98  
QAK  H58  H58  H  0  1  N  N  N  232.183  219.842  216.424   11.449  -2.208   0.476  H58  QAK   99  
QAK  H59  H59  H  0  1  N  N  N  234.930  220.046  216.800   13.590   1.332  -0.609  H59  QAK  100  
QAK  H60  H60  H  0  1  N  N  N  234.599  218.280  216.807   13.672  -0.132  -1.619  H60  QAK  101  
QAK  H61  H61  H  0  1  N  N  N  239.448  221.156  217.368   16.501  -2.060   0.774  H61  QAK  102  
QAK  H62  H62  H  0  1  N  N  N  239.999  220.210  215.943   17.448  -2.051  -0.733  H62  QAK  103  
QAK  H63  H63  H  0  1  N  N  N  239.821  221.994  215.823   18.279  -2.007   0.841  H63  QAK  104  
QAK  H64  H64  H  0  1  N  N  N  238.576  219.937  213.991   19.494   0.061   0.142  H64  QAK  105  
QAK  H65  H65  H  0  1  N  N  N  236.940  220.676  213.927   18.663   0.018  -1.431  H65  QAK  106  
QAK  H66  H66  H  0  1  N  N  N  238.401  221.721  213.872   18.581   1.482  -0.422  H66  QAK  107  
QAK  H67  H67  H  0  1  N  N  N  224.688  207.685  211.326   -4.078  -1.121  -1.809  H67  QAK  108  
QAK  H68  H68  H  0  1  N  N  N  224.767  207.196  209.600   -4.873   0.361  -2.394  H68  QAK  109  
QAK  H69  H69  H  0  1  N  N  N  225.607  206.217  210.849   -3.103   0.202  -2.493  H69  QAK  110  
QAK  H70  H70  H  0  1  N  N  N  228.239  203.180  209.979   -7.750   3.071  -0.548  H70  QAK  111  
QAK  H71  H71  H  0  1  N  N  N  229.357  202.099  209.080   -9.520   3.233  -0.454  H71  QAK  112  
QAK  H72  H72  H  0  1  N  N  N  229.988  203.156  210.388   -8.563   3.056   1.036  H72  QAK  113  
QAK  H73  H73  H  0  1  N  N  N  231.907  200.411  208.780  -12.548   2.221  -0.335  H73  QAK  114  
QAK  H74  H74  H  0  1  N  N  N  233.240  199.228  208.559  -14.328   2.240  -0.348  H74  QAK  115  
QAK  H75  H75  H  0  1  N  N  N  233.533  200.751  209.464  -13.450   2.139   1.197  H75  QAK  116  
QAK  H76  H76  H  0  1  N  N  N  236.984  198.439  206.052  -19.310  -0.977   1.681  H76  QAK  117  
QAK  H77  H77  H  0  1  N  N  N  237.551  197.932  204.425  -20.186  -1.094   0.136  H77  QAK  118  
QAK  H78  H78  H  0  1  N  N  N  238.633  198.883  205.497  -19.320  -2.511   0.778  H78  QAK  119  
#   #
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
QAK  CD1  C2   SING  N  N    1  
QAK  C2   C40  SING  N  N    2  
QAK  C2   C3   SING  N  N    3  
QAK  C3   C4   SING  N  N    4  
QAK  C4   CZ2  DOUB  N  E    5  
QAK  CZ2  CE2  SING  N  N    6  
QAK  CE2  CD2  SING  N  N    7  
QAK  CE2  C39  SING  N  N    8  
QAK  CD2  CE3  SING  N  N    9  
QAK  CE3  CZ3  DOUB  N  E   10  
QAK  CZ3  C10  SING  N  N   11  
QAK  C10  C11  SING  N  N   12  
QAK  C10  C38  SING  N  N   13  
QAK  C11  C12  SING  N  N   14  
QAK  C13  C12  SING  N  N   15  
QAK  C13  C14  SING  N  N   16  
QAK  C15  C14  SING  N  N   17  
QAK  C15  C16  SING  N  N   18  
QAK  C14  C37  SING  N  N   19  
QAK  C16  C17  SING  N  N   20  
QAK  C17  C18  SING  N  N   21  
QAK  C18  C19  SING  N  N   22  
QAK  C19  C21  SING  N  N   23  
QAK  C19  C20  SING  N  N   24  
QAK  C22  C21  SING  N  N   25  
QAK  C22  C23  SING  N  N   26  
QAK  C23  C24  SING  N  N   27  
QAK  C26  C24  SING  N  N   28  
QAK  C26  C27  SING  N  N   29  
QAK  C25  C24  SING  N  N   30  
QAK  C36  C    SING  N  N   31  
QAK  C28  C27  SING  N  N   32  
QAK  C28  C29  SING  N  N   33  
QAK  C29  C30  SING  N  N   34  
QAK  C29  C31  SING  N  N   35  
QAK  CB   C31  SING  N  N   36  
QAK  CB   CA   SING  N  N   37  
QAK  C    O    SING  N  N   38  
QAK  C    C35  SING  N  N   39  
QAK  C    CA   SING  N  N   40  
QAK  C2   H1   SING  N  N   41  
QAK  C3   H2   SING  N  N   42  
QAK  C3   H3   SING  N  N   43  
QAK  C4   H4   SING  N  N   44  
QAK  CA   H5   SING  N  N   45  
QAK  CA   H6   SING  N  N   46  
QAK  O    H7   SING  N  N   47  
QAK  CB   H8   SING  N  N   48  
QAK  CB   H9   SING  N  N   49  
QAK  CD1  H10  SING  N  N   50  
QAK  CD1  H11  SING  N  N   51  
QAK  CD1  H12  SING  N  N   52  
QAK  CD2  H13  SING  N  N   53  
QAK  CD2  H14  SING  N  N   54  
QAK  CE2  H15  SING  N  N   55  
QAK  CE3  H16  SING  N  N   56  
QAK  CZ2  H17  SING  N  N   57  
QAK  CZ3  H18  SING  N  N   58  
QAK  C10  H19  SING  N  N   59  
QAK  C11  H20  SING  N  N   60  
QAK  C11  H21  SING  N  N   61  
QAK  C12  H22  SING  N  N   62  
QAK  C12  H23  SING  N  N   63  
QAK  C13  H24  SING  N  N   64  
QAK  C13  H25  SING  N  N   65  
QAK  C14  H26  SING  N  N   66  
QAK  C15  H27  SING  N  N   67  
QAK  C15  H28  SING  N  N   68  
QAK  C16  H29  SING  N  N   69  
QAK  C16  H30  SING  N  N   70  
QAK  C17  H31  SING  N  N   71  
QAK  C17  H32  SING  N  N   72  
QAK  C18  H33  SING  N  N   73  
QAK  C18  H34  SING  N  N   74  
QAK  C19  H35  SING  N  N   75  
QAK  C20  H36  SING  N  N   76  
QAK  C20  H37  SING  N  N   77  
QAK  C20  H38  SING  N  N   78  
QAK  C21  H39  SING  N  N   79  
QAK  C21  H40  SING  N  N   80  
QAK  C22  H41  SING  N  N   81  
QAK  C22  H42  SING  N  N   82  
QAK  C23  H43  SING  N  N   83  
QAK  C23  H44  SING  N  N   84  
QAK  C24  H45  SING  N  N   85  
QAK  C25  H46  SING  N  N   86  
QAK  C25  H47  SING  N  N   87  
QAK  C25  H48  SING  N  N   88  
QAK  C26  H49  SING  N  N   89  
QAK  C26  H50  SING  N  N   90  
QAK  C27  H51  SING  N  N   91  
QAK  C27  H52  SING  N  N   92  
QAK  C28  H53  SING  N  N   93  
QAK  C28  H54  SING  N  N   94  
QAK  C29  H55  SING  N  N   95  
QAK  C30  H56  SING  N  N   96  
QAK  C30  H57  SING  N  N   97  
QAK  C30  H58  SING  N  N   98  
QAK  C31  H59  SING  N  N   99  
QAK  C31  H60  SING  N  N  100  
QAK  C35  H61  SING  N  N  101  
QAK  C35  H62  SING  N  N  102  
QAK  C35  H63  SING  N  N  103  
QAK  C36  H64  SING  N  N  104  
QAK  C36  H65  SING  N  N  105  
QAK  C36  H66  SING  N  N  106  
QAK  C37  H67  SING  N  N  107  
QAK  C37  H68  SING  N  N  108  
QAK  C37  H69  SING  N  N  109  
QAK  C38  H70  SING  N  N  110  
QAK  C38  H71  SING  N  N  111  
QAK  C38  H72  SING  N  N  112  
QAK  C39  H73  SING  N  N  113  
QAK  C39  H74  SING  N  N  114  
QAK  C39  H75  SING  N  N  115  
QAK  C40  H76  SING  N  N  116  
QAK  C40  H77  SING  N  N  117  
QAK  C40  H78  SING  N  N  118  
#   #
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
QAK  InChI             InChI                 1.03   "InChI=1S/C40H78O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h13,16,22,28,33-39,41H,11-12,14-15,17-21,23-27,29-32H2,1-10H3/b22-13+,28-16+/t34-,35-,36-,37+,38+,39-/m1/s1"  
QAK  InChIKey          InChI                 1.03   NKXXNXZGYNRQNV-BTRAWPHCSA-N  
QAK  SMILES_CANONICAL  CACTVS                3.385  "CC(C)C\C=C\[C@@H](C)C\C=C\[C@@H](C)CCC[C@H](C)CCCC[C@@H](C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)(C)O"  
QAK  SMILES            CACTVS                3.385  "CC(C)CC=C[CH](C)CC=C[CH](C)CCC[CH](C)CCCC[CH](C)CCC[CH](C)CCC[CH](C)CCCC(C)(C)O"  
QAK  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@H](CCCC[C@@H](C)CCC[C@H](C)/C=C/C[C@H](C)/C=C/CC(C)C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)(C)O"  
QAK  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)CC=CC(C)CC=CC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)CCCC(C)(C)O"  
#
_pdbx_chem_comp_identifier.comp_id          QAK
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "(6~{R},10~{S},14~{R},19~{R},23~{S},24~{E},27~{S},28~{E})-2,6,10,14,19,23,27,31-octamethyldotriaconta-24,28-dien-2-ol"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
QAK  "Create component"  2020-05-30  PDBE  
QAK  "Initial release"   2021-01-13  RCSB  
##
