data_QS2
#

_chem_comp.id                                   QS2
_chem_comp.name                                 9-cis-okenone
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C41 H54 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-07-31
_chem_comp.pdbx_modified_date                   2021-02-19
_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                       578.866
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QS2
_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       6ZXA
_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
QS2  C1   C1   C  0  1  N  N  N  163.788  146.398  156.168  -15.012  -1.176   0.107  C1   QS2   1  
QS2  C10  C2   C  0  1  N  N  N  158.872  139.032  159.925   -4.065   0.104   0.054  C10  QS2   2  
QS2  C11  C3   C  0  1  N  N  N  158.041  138.129  160.623   -2.986   0.987   0.049  C11  QS2   3  
QS2  C12  C4   C  0  1  N  N  N  156.731  138.035  160.401   -1.692   0.499   0.043  C12  QS2   4  
QS2  C13  C5   C  0  1  N  N  N  155.800  137.152  161.071   -0.613   1.382   0.038  C13  QS2   5  
QS2  C14  C6   C  0  1  N  N  N  154.482  137.236  160.775    0.680   0.894   0.031  C14  QS2   6  
QS2  C15  C7   C  0  1  N  N  N  153.412  136.509  161.367    1.760   1.778   0.027  C15  QS2   7  
QS2  C16  C8   C  0  1  N  N  N  152.120  136.675  161.024    3.053   1.290   0.020  C16  QS2   8  
QS2  C17  C9   C  0  1  N  N  N  151.049  135.960  161.636    4.133   2.175   0.015  C17  QS2   9  
QS2  C18  C10  C  0  1  N  N  N  149.724  136.077  161.382    5.424   1.688   0.008  C18  QS2  10  
QS2  C19  C11  C  0  1  N  N  N  148.783  135.345  162.207    6.506   2.574   0.004  C19  QS2  11  
QS2  C2   C12  C  0  1  N  N  N  164.781  145.702  157.102  -13.581  -1.717   0.100  C2   QS2  12  
QS2  C20  C13  C  0  1  N  N  N  147.451  135.449  162.210    7.796   2.087  -0.003  C20  QS2  13  
QS2  C21  C14  C  0  1  N  N  N  146.629  134.688  163.094    8.880   2.975  -0.008  C21  QS2  14  
QS2  C22  C15  C  0  1  N  N  N  145.282  134.722  163.215   10.157   2.493  -0.014  C22  QS2  15  
QS2  C23  C16  C  0  1  N  N  N  162.545  146.850  156.911  -15.996  -2.341   0.237  C23  QS2  16  
QS2  C24  C17  C  0  1  N  N  N  164.430  147.561  155.438  -15.191  -0.223   1.290  C24  QS2  17  
QS2  C26  C18  C  0  1  N  N  N  164.997  141.778  158.819  -10.350   1.290   0.086  C26  QS2  18  
QS2  C27  C19  C  0  1  N  N  N  161.050  138.428  161.026   -5.603   2.079   0.063  C27  QS2  19  
QS2  C28  C20  C  0  1  N  N  N  156.347  136.213  162.108   -0.857   2.870   0.040  C28  QS2  20  
QS2  C29  C21  C  0  1  N  N  N  149.172  137.002  160.335    5.668   0.201   0.006  C29  QS2  21  
QS2  C3   C22  C  0  1  N  N  N  164.884  144.174  157.024  -12.594  -0.548   0.096  C3   QS2  22  
QS2  C30  C23  C  0  1  N  N  N  144.508  135.624  162.382   10.384   1.104  -0.016  C30  QS2  23  
QS2  C31  C24  C  0  1  N  N  N  162.282  145.660  154.455  -16.579   0.073  -1.208  C31  QS2  24  
QS2  C33  C25  C  0  1  N  N  N  143.221  135.835  162.636   11.653   0.625  -0.023  C33  QS2  25  
QS2  C34  C26  C  0  1  N  N  N  144.537  133.870  164.203   11.323   3.447  -0.019  C34  QS2  26  
QS2  C35  C27  C  0  1  Y  N  N  142.208  136.427  161.755   11.891  -0.825  -0.025  C35  QS2  27  
QS2  C36  C28  C  0  1  Y  N  N  142.403  136.450  160.373   10.811  -1.715  -0.026  C36  QS2  28  
QS2  C37  C29  C  0  1  Y  N  N  141.402  136.881  159.526   11.043  -3.074  -0.034  C37  QS2  29  
QS2  C38  C30  C  0  1  Y  N  N  140.177  137.310  160.018   12.339  -3.559  -0.041  C38  QS2  30  
QS2  C39  C31  C  0  1  Y  N  N  139.963  137.323  161.404   13.413  -2.685  -0.039  C39  QS2  31  
QS2  C4   C32  C  0  1  N  N  N  163.631  143.426  157.381  -11.184  -1.080   0.088  C4   QS2  32  
QS2  C40  C33  C  0  1  Y  N  N  140.975  136.894  162.280   13.199  -1.324  -0.032  C40  QS2  33  
QS2  C41  C34  C  0  1  N  N  N  139.096  137.744  159.060   12.583  -5.046  -0.049  C41  QS2  34  
QS2  C42  C35  C  0  1  N  N  N  138.631  137.774  161.948   14.821  -3.224  -0.046  C42  QS2  35  
QS2  C43  C36  C  0  1  N  N  N  140.755  136.951  163.771   14.370  -0.375  -0.037  C43  QS2  36  
QS2  C5   C37  C  0  1  N  N  N  163.679  142.228  158.264  -10.106  -0.197   0.084  C5   QS2  37  
QS2  C6   C38  C  0  1  N  N  N  162.508  141.679  158.478   -8.811  -0.686   0.077  C6   QS2  38  
QS2  C7   C39  C  0  1  N  N  N  162.125  140.608  159.287   -7.733   0.198   0.072  C7   QS2  39  
QS2  C8   C40  C  0  1  N  N  N  160.840  140.261  159.303   -6.438  -0.291   0.066  C8   QS2  40  
QS2  C9   C41  C  0  1  N  N  N  160.204  139.217  160.070   -5.359   0.592   0.061  C9   QS2  41  
QS2  O25  O1   O  0  1  N  N  N  163.472  145.438  155.208  -15.262  -0.475  -1.112  O25  QS2  42  
QS2  O32  O2   O  0  1  N  N  N  162.543  143.772  156.957  -10.987  -2.281   0.087  O32  QS2  43  
QS2  H1   H1   H  0  1  N  N  N  158.385  139.650  159.185   -3.891  -0.962   0.052  H1   QS2  44  
QS2  H2   H2   H  0  1  N  N  N  158.486  137.487  161.369   -3.161   2.053   0.051  H2   QS2  45  
QS2  H3   H3   H  0  1  N  N  N  156.321  138.685  159.642   -1.518  -0.567   0.041  H3   QS2  46  
QS2  H4   H4   H  0  1  N  N  N  154.211  137.937  159.999    0.855  -0.172   0.030  H4   QS2  47  
QS2  H5   H5   H  0  1  N  N  N  153.648  135.785  162.133    1.585   2.844   0.028  H5   QS2  48  
QS2  H6   H6   H  0  1  N  N  N  151.883  137.386  160.246    3.227   0.225   0.018  H6   QS2  49  
QS2  H7   H7   H  0  1  N  N  N  151.327  135.240  162.391    3.958   3.241   0.017  H7   QS2  50  
QS2  H8   H8   H  0  1  N  N  N  149.208  134.633  162.899    6.332   3.639   0.005  H8   QS2  51  
QS2  H9   H9   H  0  1  N  N  N  165.779  146.110  156.883  -13.418  -2.327   0.988  H9   QS2  52  
QS2  H10  H10  H  0  1  N  N  N  164.498  145.960  158.133  -13.427  -2.325  -0.791  H10  QS2  53  
QS2  H11  H11  H  0  1  N  N  N  146.980  136.133  161.519    7.970   1.021  -0.005  H11  QS2  54  
QS2  H12  H12  H  0  1  N  N  N  147.146  134.000  163.747    8.705   4.041  -0.006  H12  QS2  55  
QS2  H13  H13  H  0  1  N  N  N  162.820  147.606  157.661  -15.805  -2.876   1.167  H13  QS2  56  
QS2  H14  H14  H  0  1  N  N  N  161.830  147.285  156.198  -17.016  -1.956   0.242  H14  QS2  57  
QS2  H15  H15  H  0  1  N  N  N  162.084  145.987  157.413  -15.869  -3.020  -0.606  H15  QS2  58  
QS2  H16  H16  H  0  1  N  N  N  164.697  148.346  156.161  -15.000  -0.758   2.220  H16  QS2  59  
QS2  H17  H17  H  0  1  N  N  N  165.337  147.214  154.922  -14.490   0.606   1.198  H17  QS2  60  
QS2  H18  H18  H  0  1  N  N  N  163.722  147.967  154.701  -16.211   0.162   1.296  H18  QS2  61  
QS2  H19  H19  H  0  1  N  N  N  164.847  140.886  159.445  -10.403   1.648   1.114  H19  QS2  62  
QS2  H20  H20  H  0  1  N  N  N  165.679  141.534  157.991   -9.533   1.793  -0.432  H20  QS2  63  
QS2  H21  H21  H  0  1  N  N  N  165.432  142.584  159.428  -11.289   1.505  -0.423  H21  QS2  64  
QS2  H22  H22  H  0  1  N  N  N  160.428  137.676  161.532   -5.667   2.439  -0.964  H22  QS2  65  
QS2  H23  H23  H  0  1  N  N  N  161.856  137.924  160.472   -6.538   2.293   0.582  H23  QS2  66  
QS2  H24  H24  H  0  1  N  N  N  161.487  139.106  161.774   -4.781   2.582   0.573  H24  QS2  67  
QS2  H25  H25  H  0  1  N  N  N  155.527  135.610  162.526   -0.911   3.227   1.068  H25  QS2  68  
QS2  H26  H26  H  0  1  N  N  N  157.091  135.548  161.645   -0.040   3.372  -0.477  H26  QS2  69  
QS2  H27  H27  H  0  1  N  N  N  156.823  136.793  162.912   -1.797   3.084  -0.469  H27  QS2  70  
QS2  H28  H28  H  0  1  N  N  N  148.075  136.921  160.315    5.722  -0.157  -1.022  H28  QS2  71  
QS2  H29  H29  H  0  1  N  N  N  149.459  138.037  160.572    6.608  -0.014   0.515  H29  QS2  72  
QS2  H30  H30  H  0  1  N  N  N  149.578  136.725  159.351    4.851  -0.302   0.524  H30  QS2  73  
QS2  H31  H31  H  0  1  N  N  N  165.159  143.904  155.994  -12.757   0.062  -0.793  H31  QS2  74  
QS2  H32  H32  H  0  1  N  N  N  165.680  143.852  157.712  -12.748   0.061   0.987  H32  QS2  75  
QS2  H33  H33  H  0  1  N  N  N  144.981  136.126  161.551    9.549   0.420  -0.013  H33  QS2  76  
QS2  H34  H34  H  0  1  N  N  N  162.144  144.839  153.736  -16.689   0.590  -2.161  H34  QS2  77  
QS2  H35  H35  H  0  1  N  N  N  161.419  145.700  155.136  -17.312  -0.730  -1.142  H35  QS2  78  
QS2  H36  H36  H  0  1  N  N  N  162.364  146.613  153.912  -16.739   0.778  -0.392  H36  QS2  79  
QS2  H37  H37  H  0  1  N  N  N  142.877  135.533  163.614   12.489   1.309  -0.027  H37  QS2  80  
QS2  H38  H38  H  0  1  N  N  N  145.250  133.243  164.758   11.609   3.677   1.007  H38  QS2  81  
QS2  H39  H39  H  0  1  N  N  N  143.992  134.516  164.907   12.165   2.989  -0.538  H39  QS2  82  
QS2  H40  H40  H  0  1  N  N  N  143.823  133.227  163.667   11.037   4.366  -0.531  H40  QS2  83  
QS2  H41  H41  H  0  1  N  N  N  143.348  136.127  159.962    9.799  -1.339  -0.021  H41  QS2  84  
QS2  H42  H42  H  0  1  N  N  N  141.575  136.885  158.460   10.210  -3.763  -0.035  H42  QS2  85  
QS2  H43  H43  H  0  1  N  N  N  138.479  136.876  158.785   12.639  -5.399  -1.079  H43  QS2  86  
QS2  H44  H44  H  0  1  N  N  N  138.464  138.505  159.541   13.522  -5.263   0.461  H44  QS2  87  
QS2  H45  H45  H  0  1  N  N  N  139.556  138.168  158.155   11.765  -5.551   0.465  H45  QS2  88  
QS2  H46  H46  H  0  1  N  N  N  137.955  136.910  162.026   15.157  -3.349  -1.075  H46  QS2  89  
QS2  H47  H47  H  0  1  N  N  N  138.773  138.219  162.944   15.480  -2.526   0.470  H47  QS2  90  
QS2  H48  H48  H  0  1  N  N  N  138.193  138.523  161.271   14.843  -4.188   0.463  H48  QS2  91  
QS2  H49  H49  H  0  1  N  N  N  140.320  136.001  164.115   14.657  -0.147   0.989  H49  QS2  92  
QS2  H50  H50  H  0  1  N  N  N  141.717  137.118  164.277   15.210  -0.837  -0.555  H50  QS2  93  
QS2  H51  H51  H  0  1  N  N  N  140.068  137.776  164.009   14.089   0.546  -0.549  H51  QS2  94  
QS2  H52  H52  H  0  1  N  N  N  161.696  142.136  157.932   -8.636  -1.751   0.075  H52  QS2  95  
QS2  H53  H53  H  0  1  N  N  N  162.851  140.076  159.883   -7.907   1.263   0.074  H53  QS2  96  
QS2  H54  H54  H  0  1  N  N  N  160.190  140.835  158.659   -6.263  -1.357   0.064  H54  QS2  97  
#   #
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
QS2  C31  O25  SING  N  N   1  
QS2  O25  C1   SING  N  N   2  
QS2  C24  C1   SING  N  N   3  
QS2  C1   C23  SING  N  N   4  
QS2  C1   C2   SING  N  N   5  
QS2  O32  C4   DOUB  N  N   6  
QS2  C3   C2   SING  N  N   7  
QS2  C3   C4   SING  N  N   8  
QS2  C4   C5   SING  N  N   9  
QS2  C5   C6   DOUB  N  E  10  
QS2  C5   C26  SING  N  N  11  
QS2  C6   C7   SING  N  N  12  
QS2  C41  C38  SING  N  N  13  
QS2  C7   C8   DOUB  N  E  14  
QS2  C8   C9   SING  N  N  15  
QS2  C37  C38  DOUB  Y  N  16  
QS2  C37  C36  SING  Y  N  17  
QS2  C10  C9   DOUB  N  E  18  
QS2  C10  C11  SING  N  N  19  
QS2  C38  C39  SING  Y  N  20  
QS2  C9   C27  SING  N  N  21  
QS2  C29  C18  SING  N  N  22  
QS2  C36  C35  DOUB  Y  N  23  
QS2  C12  C11  DOUB  N  E  24  
QS2  C12  C13  SING  N  N  25  
QS2  C14  C13  DOUB  N  E  26  
QS2  C14  C15  SING  N  N  27  
QS2  C16  C15  DOUB  N  E  28  
QS2  C16  C17  SING  N  N  29  
QS2  C13  C28  SING  N  N  30  
QS2  C18  C17  DOUB  N  E  31  
QS2  C18  C19  SING  N  N  32  
QS2  C39  C42  SING  N  N  33  
QS2  C39  C40  DOUB  Y  N  34  
QS2  C35  C40  SING  Y  N  35  
QS2  C35  C33  SING  N  N  36  
QS2  C19  C20  DOUB  N  E  37  
QS2  C20  C21  SING  N  N  38  
QS2  C40  C43  SING  N  N  39  
QS2  C30  C33  DOUB  N  E  40  
QS2  C30  C22  SING  N  N  41  
QS2  C21  C22  DOUB  N  Z  42  
QS2  C22  C34  SING  N  N  43  
QS2  C10  H1   SING  N  N  44  
QS2  C11  H2   SING  N  N  45  
QS2  C12  H3   SING  N  N  46  
QS2  C14  H4   SING  N  N  47  
QS2  C15  H5   SING  N  N  48  
QS2  C16  H6   SING  N  N  49  
QS2  C17  H7   SING  N  N  50  
QS2  C19  H8   SING  N  N  51  
QS2  C2   H9   SING  N  N  52  
QS2  C2   H10  SING  N  N  53  
QS2  C20  H11  SING  N  N  54  
QS2  C21  H12  SING  N  N  55  
QS2  C23  H13  SING  N  N  56  
QS2  C23  H14  SING  N  N  57  
QS2  C23  H15  SING  N  N  58  
QS2  C24  H16  SING  N  N  59  
QS2  C24  H17  SING  N  N  60  
QS2  C24  H18  SING  N  N  61  
QS2  C26  H19  SING  N  N  62  
QS2  C26  H20  SING  N  N  63  
QS2  C26  H21  SING  N  N  64  
QS2  C27  H22  SING  N  N  65  
QS2  C27  H23  SING  N  N  66  
QS2  C27  H24  SING  N  N  67  
QS2  C28  H25  SING  N  N  68  
QS2  C28  H26  SING  N  N  69  
QS2  C28  H27  SING  N  N  70  
QS2  C29  H28  SING  N  N  71  
QS2  C29  H29  SING  N  N  72  
QS2  C29  H30  SING  N  N  73  
QS2  C3   H31  SING  N  N  74  
QS2  C3   H32  SING  N  N  75  
QS2  C30  H33  SING  N  N  76  
QS2  C31  H34  SING  N  N  77  
QS2  C31  H35  SING  N  N  78  
QS2  C31  H36  SING  N  N  79  
QS2  C33  H37  SING  N  N  80  
QS2  C34  H38  SING  N  N  81  
QS2  C34  H39  SING  N  N  82  
QS2  C34  H40  SING  N  N  83  
QS2  C36  H41  SING  N  N  84  
QS2  C37  H42  SING  N  N  85  
QS2  C41  H43  SING  N  N  86  
QS2  C41  H44  SING  N  N  87  
QS2  C41  H45  SING  N  N  88  
QS2  C42  H46  SING  N  N  89  
QS2  C42  H47  SING  N  N  90  
QS2  C42  H48  SING  N  N  91  
QS2  C43  H49  SING  N  N  92  
QS2  C43  H50  SING  N  N  93  
QS2  C43  H51  SING  N  N  94  
QS2  C6   H52  SING  N  N  95  
QS2  C7   H53  SING  N  N  96  
QS2  C8   H54  SING  N  N  97  
#   #
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
QS2  InChI             InChI                 1.03   "InChI=1S/C41H54O2/c1-31(19-14-21-33(3)23-16-24-36(6)40(42)29-30-41(9,10)43-11)17-12-13-18-32(2)20-15-22-34(4)25-27-39-28-26-35(5)37(7)38(39)8/h12-28H,29-30H2,1-11H3/b13-12+,19-14+,20-15+,23-16+,27-25+,31-17+,32-18+,33-21+,34-22-,36-24+"  
QS2  InChIKey          InChI                 1.03   FSQZIFSGNDUYRQ-KKGQYTAFSA-N  
QS2  SMILES_CANONICAL  CACTVS                3.385  "COC(C)(C)CCC(=O)C(/C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\c1ccc(C)c(C)c1C"  
QS2  SMILES            CACTVS                3.385  "COC(C)(C)CCC(=O)C(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=Cc1ccc(C)c(C)c1C"  
QS2  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1ccc(c(c1C)C)/C=C/C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)CCC(C)(C)OC)\C)/C"  
QS2  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1ccc(c(c1C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C(=O)CCC(C)(C)OC)C)C"  
#
_pdbx_chem_comp_identifier.comp_id          QS2
_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~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{Z},24~{E})-2-methoxy-2,6,10,14,19,23-hexamethyl-25-(2,3,4-trimethylphenyl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-5-one"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
QS2  "Create component"  2020-07-31  PDBE  
QS2  "Initial release"   2021-02-24  RCSB  
##
