data_SXN
#

_chem_comp.id                                   SXN
_chem_comp.name                                 Salinixanthin
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C61 H92 O9"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "(3'E)-2'-hydroxy-4-oxo-3',4'-didehydro-1',2'-dihydro-beta,psi-caroten-1'-yl 6-O-(13-methyltetradecanoyl)-alpha-L-idopyranoside"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2008-09-22
_chem_comp.pdbx_modified_date                   2021-03-13
_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                       969.378
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    SXN
_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       3DDL
_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
SXN  O37     O37     O  0  1  N  N  N  44.236  18.570  61.053   -8.869    0.508  -2.890  O37     SXN    1  
SXN  C22     C22     C  0  1  N  N  N  45.206  17.880  61.350   -9.036    0.887  -1.755  C22     SXN    2  
SXN  C23     C23     C  0  1  N  N  N  45.188  16.372  61.049   -9.740    0.000  -0.760  C23     SXN    3  
SXN  C24     C24     C  0  1  N  N  N  45.020  16.119  59.542  -10.137   -1.312  -1.438  C24     SXN    4  
SXN  C25     C25     C  0  1  N  N  N  44.283  14.798  59.305  -10.851   -2.213  -0.428  C25     SXN    5  
SXN  C26     C26     C  0  1  N  N  N  43.224  14.985  58.211  -11.248   -3.525  -1.106  C26     SXN    6  
SXN  C27     C27     C  0  1  N  N  N  43.482  14.031  57.051  -11.962   -4.426  -0.096  C27     SXN    7  
SXN  C28     C28     C  0  1  N  N  N  42.577  14.402  55.871  -12.359   -5.738  -0.774  C28     SXN    8  
SXN  C29     C29     C  0  1  N  N  N  43.289  14.099  54.549  -13.074   -6.639   0.236  C29     SXN    9  
SXN  C30     C30     C  0  1  N  N  N  42.275  14.073  53.396  -13.471   -7.951  -0.442  C30     SXN   10  
SXN  C31     C31     C  0  1  N  N  N  41.959  12.624  53.011  -14.185   -8.851   0.568  C31     SXN   11  
SXN  C32     C32     C  0  1  N  N  N  42.508  12.321  51.613  -14.582  -10.164  -0.110  C32     SXN   12  
SXN  C33     C33     C  0  1  N  N  N  41.720  11.166  50.991  -15.297  -11.064   0.900  C33     SXN   13  
SXN  C34     C34     C  0  1  N  N  N  42.675  10.191  50.301  -15.693  -12.377   0.222  C34     SXN   14  
SXN  C38     C38     C  0  1  N  N  N  42.688   8.873  51.065  -14.433  -13.144  -0.183  C38     SXN   15  
SXN  C35     C35     C  0  1  N  N  N  42.204   9.942  48.870  -16.516  -13.225   1.194  C35     SXN   16  
SXN  "O6'"   O6*     O  0  1  N  N  N  46.381  18.490  62.034   -8.590    2.096  -1.378  "O6'"   SXN   17  
SXN  "C6'A"  C6*     C  0  0  N  N  N  46.337  19.839  62.566   -7.916    2.893  -2.388  "C6'A"  SXN   18  
SXN  "C5'A"  C5*     C  0  0  N  N  S  45.772  19.843  64.004   -7.482    4.227  -1.778  "C5'A"  SXN   19  
SXN  "C4'A"  C4*     C  0  0  N  N  S  46.727  20.561  65.013   -6.665    5.016  -2.804  "C4'A"  SXN   20  
SXN  "O4'"   O4*     O  0  1  N  N  N  47.495  21.577  64.344   -7.444    5.214  -3.985  "O4'"   SXN   21  
SXN  "C3'A"  C3*     C  0  0  N  N  S  45.954  21.215  66.195   -6.285    6.375  -2.207  "C3'A"  SXN   22  
SXN  "O3'"   O3*     O  0  1  N  N  N  46.796  21.258  67.362   -5.451    6.179  -1.063  "O3'"   SXN   23  
SXN  "C2'A"  C2*     C  0  0  N  N  R  44.615  20.471  66.525   -7.562    7.112  -1.790  "C2'A"  SXN   24  
SXN  "O2'"   O2*     O  0  1  N  N  N  43.970  21.102  67.642   -8.366    7.365  -2.944  "O2'"   SXN   25  
SXN  "O5'"   O5*     O  0  1  N  N  N  44.438  20.472  64.042   -8.639    4.982  -1.410  "O5'"   SXN   26  
SXN  "C1'A"  C1*     C  0  0  N  N  S  43.661  20.507  65.287   -8.345    6.242  -0.803  "C1'A"  SXN   27  
SXN  "O1'"   O1*     O  0  1  N  N  N  42.734  19.332  65.324   -7.561    6.033   0.373  "O1'"   SXN   28  
SXN  "C1'"   "C1'"   C  0  1  N  N  N  41.267  19.444  65.058   -8.317    5.602   1.507  "C1'"   SXN   29  
SXN  "C17'"  "C17'"  C  0  0  N  N  N  40.598  20.044  66.307   -9.384    6.648   1.835  "C17'"  SXN   30  
SXN  "C16'"  "C16'"  C  0  0  N  N  N  41.007  20.397  63.861   -8.992    4.266   1.192  "C16'"  SXN   31  
SXN  "C2'"   "C2'"   C  0  1  N  N  S  40.699  17.941  64.780   -7.384    5.432   2.707  "C2'"   SXN   32  
SXN  O36     O36     O  0  1  N  N  N  39.901  17.456  65.871   -8.140    5.002   3.841  O36     SXN   33  
SXN  "C3'"   "C3'"   C  0  1  N  N  N  39.920  17.757  63.408   -6.332    4.402   2.385  "C3'"   SXN   34  
SXN  "C4'"   "C4'"   C  0  1  N  N  N  40.106  16.575  62.654   -5.039    4.738   2.406  "C4'"   SXN   35  
SXN  "C5'"   "C5'"   C  0  1  N  N  N  39.462  16.307  61.390   -4.050    3.770   2.103  "C5'"   SXN   36  
SXN  "C18'"  "C18'"  C  0  0  N  N  N  38.505  17.312  60.754   -4.457    2.361   1.755  "C18'"  SXN   37  
SXN  "C6'"   "C6'"   C  0  1  N  N  N  39.768  15.059  60.743   -2.734    4.112   2.125  "C6'"   SXN   38  
SXN  "C7'"   "C7'"   C  0  1  N  N  N  39.247  14.632  59.488   -1.753    3.151   1.824  "C7'"   SXN   39  
SXN  "C8'"   "C8'"   C  0  1  N  N  N  39.683  13.364  59.016   -0.431    3.495   1.846  "C8'"   SXN   40  
SXN  "C9'"   "C9'"   C  0  1  N  N  N  39.324  12.752  57.766    0.546    2.538   1.546  "C9'"   SXN   41  
SXN  "C19'"  "C19'"  C  0  0  N  N  N  38.395  13.444  56.773    0.139    1.129   1.199  "C19'"  SXN   42  
SXN  "C10'"  "C10'"  C  0  0  N  N  N  39.902  11.461  57.483    1.880    2.884   1.569  "C10'"  SXN   43  
SXN  "C11'"  "C11'"  C  0  0  N  N  N  39.690  10.736  56.291    2.856    1.929   1.269  "C11'"  SXN   44  
SXN  "C12'"  "C12'"  C  0  0  N  N  N  40.310   9.466  56.145    4.192    2.276   1.292  "C12'"  SXN   45  
SXN  "C13'"  "C13'"  C  0  0  N  N  N  40.187   8.666  54.959    5.167    1.322   0.993  "C13'"  SXN   46  
SXN  "C20'"  "C20'"  C  0  0  N  N  N  39.377   9.157  53.762    4.760   -0.087   0.645  "C20'"  SXN   47  
SXN  "C14'"  "C14'"  C  0  0  N  N  N  40.844   7.392  54.936    6.504    1.669   1.015  "C14'"  SXN   48  
SXN  "C15'"  "C15'"  C  0  0  N  N  N  40.795   6.521  53.829    7.478    0.715   0.716  "C15'"  SXN   49  
SXN  C15     C15     C  0  1  N  N  N  41.436   5.281  53.909    8.816    1.063   0.738  C15     SXN   50  
SXN  C14     C14     C  0  1  N  N  N  41.388   4.384  52.828    9.789    0.109   0.440  C14     SXN   51  
SXN  C13     C13     C  0  1  N  N  N  41.996   3.095  52.870   11.128    0.457   0.462  C13     SXN   52  
SXN  C20     C20     C  0  1  N  N  N  42.740   2.619  54.114   11.535    1.866   0.810  C20     SXN   53  
SXN  C12     C12     C  0  1  N  N  N  41.882   2.256  51.727   12.101   -0.496   0.163  C12     SXN   54  
SXN  C11     C11     C  0  1  N  N  N  42.433   0.966  51.670   13.440   -0.148   0.186  C11     SXN   55  
SXN  C10     C10     C  0  1  N  N  N  42.292   0.176  50.515   14.412   -1.101  -0.113  C10     SXN   56  
SXN  C9      C9      C  0  1  N  N  N  42.836  -1.132  50.445   15.752   -0.753  -0.090  C9      SXN   57  
SXN  C19     C19     C  0  1  N  N  N  43.598  -1.713  51.643   16.159    0.656   0.257  C19     SXN   58  
SXN  C8      C8      C  0  1  N  N  N  42.677  -1.898  49.265   16.724   -1.706  -0.389  C8      SXN   59  
SXN  C7      C7      C  0  1  N  N  N  43.217  -3.196  49.172   18.064   -1.357  -0.366  C7      SXN   60  
SXN  C6      C6      C  0  1  N  N  N  43.097  -4.025  48.014   19.041   -2.335  -0.549  C6      SXN   61  
SXN  C1      C1      C  0  1  N  N  N  42.000  -5.164  48.023   20.045   -2.184  -1.661  C1      SXN   62  
SXN  C17     C17     C  0  1  N  N  N  40.626  -4.560  47.630   21.260   -1.407  -1.151  C17     SXN   63  
SXN  C16     C16     C  0  1  N  N  N  41.878  -5.795  49.425   19.406   -1.424  -2.826  C16     SXN   64  
SXN  C5      C5      C  0  1  N  N  N  43.988  -3.876  46.914   19.080   -3.426   0.296  C5      SXN   65  
SXN  C18     C18     C  0  1  N  N  N  45.072  -2.800  46.937   18.064   -3.539   1.403  C18     SXN   66  
SXN  C4      C4      C  0  1  N  N  N  43.946  -4.751  45.835   20.037   -4.423   0.146  C4      SXN   67  
SXN  O21     O21     O  0  1  N  N  N  44.812  -4.720  44.963   20.041   -5.372   0.908  O21     SXN   68  
SXN  C3      C3      C  0  1  N  N  N  42.814  -5.761  45.673   21.068   -4.342  -0.949  C3      SXN   69  
SXN  C2      C2      C  0  1  N  N  N  42.374  -6.315  47.039   20.487   -3.570  -2.137  C2      SXN   70  
SXN  H23     H23     H  0  1  N  N  N  46.135  15.925  61.386   -9.072   -0.210   0.076  H23     SXN   71  
SXN  H23A    H23A    H  0  0  N  N  N  44.350  15.906  61.589  -10.633    0.504  -0.393  H23A    SXN   72  
SXN  H24     H24     H  0  1  N  N  N  44.441  16.942  59.098  -10.804   -1.102  -2.273  H24     SXN   73  
SXN  H24A    H24A    H  0  0  N  N  N  46.012  16.071  59.069   -9.243   -1.817  -1.805  H24A    SXN   74  
SXN  H25     H25     H  0  1  N  N  N  45.003  14.029  58.989  -10.183   -2.423   0.407  H25     SXN   75  
SXN  H25A    H25A    H  0  0  N  N  N  43.793  14.480  60.237  -11.745   -1.709  -0.061  H25A    SXN   76  
SXN  H26     H26     H  0  1  N  N  N  42.228  14.782  58.632  -11.916   -3.315  -1.941  H26     SXN   77  
SXN  H26A    H26A    H  0  0  N  N  N  43.262  16.021  57.843  -10.354   -4.030  -1.473  H26A    SXN   78  
SXN  H27     H27     H  0  1  N  N  N  44.535  14.106  56.743  -11.294   -4.636   0.739  H27     SXN   79  
SXN  H27A    H27A    H  0  0  N  N  N  43.265  13.001  57.369  -12.856   -3.922   0.271  H27A    SXN   80  
SXN  H28     H28     H  0  1  N  N  N  41.647  13.816  55.927  -13.027   -5.528  -1.610  H28     SXN   81  
SXN  H28A    H28A    H  0  0  N  N  N  42.338  15.475  55.918  -11.465   -6.242  -1.141  H28A    SXN   82  
SXN  H29     H29     H  0  1  N  N  N  44.041  14.878  54.354  -12.406   -6.849   1.071  H29     SXN   83  
SXN  H29A    H29A    H  0  0  N  N  N  43.785  13.120  54.619  -13.968   -6.135   0.603  H29A    SXN   84  
SXN  H30     H30     H  0  1  N  N  N  41.350  14.576  53.713  -14.139   -7.741  -1.278  H30     SXN   85  
SXN  H30A    H30A    H  0  0  N  N  N  42.698  14.597  52.526  -12.577   -8.455  -0.810  H30A    SXN   86  
SXN  H31     H31     H  0  1  N  N  N  42.424  11.944  53.740  -13.517   -9.062   1.403  H31     SXN   87  
SXN  H31A    H31A    H  0  0  N  N  N  40.869  12.476  53.014  -15.079   -8.347   0.935  H31A    SXN   88  
SXN  H32     H32     H  0  1  N  N  N  42.409  13.215  50.979  -15.250   -9.954  -0.946  H32     SXN   89  
SXN  H32A    H32A    H  0  0  N  N  N  43.569  12.041  51.689  -13.688  -10.668  -0.478  H32A    SXN   90  
SXN  H33     H33     H  0  1  N  N  N  41.167  10.636  51.780  -14.629  -11.274   1.735  H33     SXN   91  
SXN  H33A    H33A    H  0  0  N  N  N  41.011  11.566  50.251  -16.190  -10.560   1.267  H33A    SXN   92  
SXN  H34     H34     H  0  1  N  N  N  43.688  10.618  50.286  -16.288  -12.162  -0.666  H34     SXN   93  
SXN  H38     H38     H  0  1  N  N  N  43.374   8.169  50.571  -14.716  -14.079  -0.666  H38     SXN   94  
SXN  H38A    H38A    H  0  0  N  N  N  43.025   9.051  52.097  -13.847  -12.540  -0.876  H38A    SXN   95  
SXN  H38B    H38B    H  0  0  N  N  N  41.674   8.447  51.079  -13.838  -13.359   0.705  H38B    SXN   96  
SXN  H35     H35     H  0  1  N  N  N  42.891   9.241  48.374  -17.414  -12.679   1.482  H35     SXN   97  
SXN  H35A    H35A    H  0  0  N  N  N  41.191   9.513  48.887  -16.799  -14.160   0.711  H35A    SXN   98  
SXN  H35B    H35B    H  0  0  N  N  N  42.190  10.893  48.318  -15.921  -13.440   2.081  H35B    SXN   99  
SXN  "H6'A"  H6*     H  0  0  N  N  N  47.355  20.256  62.577   -7.038    2.356  -2.749  "H6'A"  SXN  100  
SXN  H6AA    H6*A    H  0  0  N  N  N  45.694  20.459  61.924   -8.596    3.078  -3.219  H6AA    SXN  101  
SXN  "H5'"   H5*     H  0  1  N  N  N  45.675  18.796  64.328   -6.873    4.042  -0.893  "H5'"   SXN  102  
SXN  "H4'A"  H4*     H  0  0  N  N  N  47.407  19.804  65.431   -5.760    4.462  -3.053  "H4'A"  SXN  103  
SXN  "HO4'"  HO4*    H  0  0  N  N  N  48.069  22.003  64.969   -6.988    5.708  -4.679  "HO4'"  SXN  104  
SXN  "H3'A"  H3*     H  0  0  N  N  N  45.697  22.242  65.898   -5.751    6.964  -2.953  "H3'A"  SXN  105  
SXN  "HO3'"  HO3*    H  0  0  N  N  N  46.321  21.658  68.081   -5.173    7.000  -0.635  "HO3'"  SXN  106  
SXN  "H2'A"  H2*     H  0  0  N  N  N  44.846  19.421  66.760   -7.299    8.057  -1.315  "H2'A"  SXN  107  
SXN  "HO2'"  HO2*    H  0  0  N  N  N  43.159  20.648  67.838   -9.192    7.830  -2.754  "HO2'"  SXN  108  
SXN  "H1'"   H1*     H  0  1  N  N  N  43.072  21.435  65.329   -9.275    6.742  -0.536  "H1'"   SXN  109  
SXN  "H17'"  "H17'"  H  0  0  N  N  N  39.515  20.136  66.135  -10.049    6.769   0.979  "H17'"  SXN  110  
SXN  H17A    H17A    H  0  0  N  N  N  40.777  19.386  67.170   -9.961    6.320   2.699  H17A    SXN  111  
SXN  H17B    H17B    H  0  0  N  N  N  41.023  21.038  66.509   -8.904    7.600   2.059  H17B    SXN  112  
SXN  "H16'"  "H16'"  H  0  0  N  N  N  39.925  20.469  63.678   -8.234    3.533   0.916  "H16'"  SXN  113  
SXN  H16A    H16A    H  0  0  N  N  N  41.407  21.395  64.094   -9.533    3.916   2.071  H16A    SXN  114  
SXN  H16B    H16B    H  0  0  N  N  N  41.505  20.002  62.963   -9.689    4.397   0.364  H16B    SXN  115  
SXN  "H2'"   "H2'"   H  0  1  N  N  N  41.590  17.300  64.708   -6.903    6.385   2.932  "H2'"   SXN  116  
SXN  HO36    HO36    H  0  0  N  N  N  39.590  16.581  65.672   -8.596    4.159   3.712  HO36    SXN  117  
SXN  "H3'"   "H3'"   H  0  1  N  N  N  39.253  18.529  63.053   -6.624    3.393   2.136  "H3'"   SXN  118  
SXN  "H4'"   "H4'"   H  0  1  N  N  N  40.773  15.824  63.050   -4.747    5.748   2.655  "H4'"   SXN  119  
SXN  "H18'"  "H18'"  H  0  0  N  N  N  38.130  16.910  59.801   -4.605    2.281   0.678  "H18'"  SXN  120  
SXN  H18A    H18A    H  0  0  N  N  N  37.659  17.493  61.433   -3.673    1.669   2.066  H18A    SXN  121  
SXN  H18B    H18B    H  0  0  N  N  N  39.036  18.258  60.570   -5.385    2.114   2.270  H18B    SXN  122  
SXN  "H6'"   "H6'"   H  0  1  N  N  N  40.448  14.391  61.250   -2.442    5.121   2.374  "H6'"   SXN  123  
SXN  "H7'"   "H7'"   H  0  1  N  N  N  38.556  15.241  58.924   -2.045    2.142   1.575  "H7'"   SXN  124  
SXN  "H8'"   "H8'"   H  0  1  N  N  N  40.348  12.807  59.659   -0.140    4.504   2.095  "H8'"   SXN  125  
SXN  "H19'"  "H19'"  H  0  0  N  N  N  38.257  12.802  55.891   -0.010    1.049   0.122  "H19'"  SXN  126  
SXN  H19A    H19A    H  0  0  N  N  N  37.421  13.628  57.249    0.922    0.437   1.510  H19A    SXN  127  
SXN  "H10'"  "H10'"  H  0  0  N  N  N  40.540  11.019  58.234    2.172    3.894   1.818  "H10'"  SXN  128  
SXN  "H11'"  "H11'"  H  0  0  N  N  N  39.068  11.139  55.505    2.564    0.919   1.020  "H11'"  SXN  129  
SXN  "H12'"  "H12'"  H  0  0  N  N  N  40.901   9.085  56.964    4.484    3.286   1.541  "H12'"  SXN  130  
SXN  "H20'"  "H20'"  H  0  0  N  N  N  39.408   8.402  52.963    4.611   -0.167  -0.432  "H20'"  SXN  131  
SXN  H20A    H20A    H  0  0  N  N  N  38.334   9.323  54.069    5.543   -0.779   0.956  H20A    SXN  132  
SXN  H20B    H20B    H  0  0  N  N  N  39.805  10.100  53.392    3.831   -0.335   1.160  H20B    SXN  133  
SXN  "H14'"  "H14'"  H  0  0  N  N  N  41.403   7.085  55.808    6.795    2.679   1.264  "H14'"  SXN  134  
SXN  "H15'"  "H15'"  H  0  0  N  N  N  40.269   6.808  52.930    7.186   -0.294   0.467  "H15'"  SXN  135  
SXN  H15     H15     H  0  1  N  N  N  41.971   5.011  54.807    9.107    2.072   0.988  H15     SXN  136  
SXN  H14     H14     H  0  1  N  N  N  40.870   4.683  51.929    9.498   -0.900   0.191  H14     SXN  137  
SXN  H20     H20     H  0  1  N  N  N  43.132   1.605  53.942   11.683    1.946   1.887  H20     SXN  138  
SXN  H20C    H20C    H  0  0  N  N  N  43.575   3.303  54.326   12.463    2.114   0.295  H20C    SXN  139  
SXN  H20D    H20D    H  0  0  N  N  N  42.050   2.605  54.971   10.751    2.557   0.499  H20D    SXN  140  
SXN  H12     H12     H  0  1  N  N  N  41.348   2.628  50.865   11.809   -1.505  -0.086  H12     SXN  141  
SXN  H11     H11     H  0  1  N  N  N  42.971   0.576  52.522   13.731    0.862   0.435  H11     SXN  142  
SXN  H10     H10     H  0  1  N  N  N  41.759   0.573  49.664   14.121   -2.110  -0.362  H10     SXN  143  
SXN  H19     H19     H  0  1  N  N  N  43.942  -2.730  51.402   16.307    0.736   1.334  H19     SXN  144  
SXN  H19B    H19B    H  0  0  N  N  N  44.466  -1.077  51.869   17.087    0.903  -0.257  H19B    SXN  145  
SXN  H19C    H19C    H  0  0  N  N  N  42.933  -1.749  52.518   15.375    1.347  -0.054  H19C    SXN  146  
SXN  H8      H8      H  0  1  N  N  N  42.136  -1.483  48.427   16.433   -2.715  -0.638  H8      SXN  147  
SXN  H7      H7      H  0  1  N  N  N  43.752  -3.587  50.025   18.352   -0.329  -0.207  H7      SXN  148  
SXN  H17     H17     H  0  1  N  N  N  39.862  -5.351  47.636   21.715   -1.949  -0.322  H17     SXN  149  
SXN  H17C    H17C    H  0  0  N  N  N  40.349  -3.778  48.352   21.986   -1.298  -1.956  H17C    SXN  150  
SXN  H17D    H17D    H  0  0  N  N  N  40.693  -4.122  46.623   20.944   -0.421  -0.810  H17D    SXN  151  
SXN  H16     H16     H  0  1  N  N  N  41.111  -6.583  49.407   19.173   -0.407  -2.512  H16     SXN  152  
SXN  H16C    H16C    H  0  0  N  N  N  42.845  -6.231  49.716   20.100   -1.395  -3.666  H16C    SXN  153  
SXN  H16D    H16D    H  0  0  N  N  N  41.592  -5.021  50.152   18.489   -1.929  -3.130  H16D    SXN  154  
SXN  H18     H18     H  0  1  N  N  N  45.653  -2.844  46.004   17.188   -4.077   1.039  H18     SXN  155  
SXN  H18C    H18C    H  0  0  N  N  N  44.603  -1.809  47.030   18.500   -4.080   2.242  H18C    SXN  156  
SXN  H18D    H18D    H  0  0  N  N  N  45.740  -2.971  47.794   17.768   -2.541   1.727  H18D    SXN  157  
SXN  H3      H3      H  0  1  N  N  N  41.957  -5.267  45.191   21.951   -3.822  -0.579  H3      SXN  158  
SXN  H3A     H3A     H  0  1  N  N  N  43.161  -6.592  45.042   21.343   -5.348  -1.265  H3A     SXN  159  
SXN  H2      H2      H  0  1  N  N  N  41.497  -6.964  46.897   19.626   -4.108  -2.536  H2      SXN  160  
SXN  H2A     H2A     H  0  1  N  N  N  43.199  -6.902  47.470   21.246   -3.468  -2.912  H2A     SXN  161  
SXN  H92     H92     H  0  1  N  N  N  38.838  14.402  56.463   -0.789    0.882   1.713  H92     SXN  162  
#   #
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
SXN  O37     C22     DOUB  N  N    1  
SXN  C22     "O6'"   SING  N  N    2  
SXN  C23     C22     SING  N  N    3  
SXN  C23     H23     SING  N  N    4  
SXN  C23     H23A    SING  N  N    5  
SXN  C24     C23     SING  N  N    6  
SXN  C24     H24     SING  N  N    7  
SXN  C24     H24A    SING  N  N    8  
SXN  C25     C24     SING  N  N    9  
SXN  C25     H25     SING  N  N   10  
SXN  C25     H25A    SING  N  N   11  
SXN  C26     C25     SING  N  N   12  
SXN  C26     H26     SING  N  N   13  
SXN  C26     H26A    SING  N  N   14  
SXN  C27     C26     SING  N  N   15  
SXN  C27     H27     SING  N  N   16  
SXN  C27     H27A    SING  N  N   17  
SXN  C28     C27     SING  N  N   18  
SXN  C28     H28     SING  N  N   19  
SXN  C28     H28A    SING  N  N   20  
SXN  C29     C28     SING  N  N   21  
SXN  C29     H29     SING  N  N   22  
SXN  C29     H29A    SING  N  N   23  
SXN  C30     C29     SING  N  N   24  
SXN  C30     H30     SING  N  N   25  
SXN  C30     H30A    SING  N  N   26  
SXN  C31     C30     SING  N  N   27  
SXN  C31     H31     SING  N  N   28  
SXN  C31     H31A    SING  N  N   29  
SXN  C32     C31     SING  N  N   30  
SXN  C32     H32     SING  N  N   31  
SXN  C32     H32A    SING  N  N   32  
SXN  C33     C32     SING  N  N   33  
SXN  C33     H33     SING  N  N   34  
SXN  C33     H33A    SING  N  N   35  
SXN  C34     C33     SING  N  N   36  
SXN  C34     C38     SING  N  N   37  
SXN  C34     H34     SING  N  N   38  
SXN  C38     H38     SING  N  N   39  
SXN  C38     H38A    SING  N  N   40  
SXN  C38     H38B    SING  N  N   41  
SXN  C35     C34     SING  N  N   42  
SXN  C35     H35     SING  N  N   43  
SXN  C35     H35A    SING  N  N   44  
SXN  C35     H35B    SING  N  N   45  
SXN  "O6'"   "C6'A"  SING  N  N   46  
SXN  "C6'A"  "C5'A"  SING  N  N   47  
SXN  "C6'A"  "H6'A"  SING  N  N   48  
SXN  "C6'A"  H6AA    SING  N  N   49  
SXN  "C5'A"  "O5'"   SING  N  N   50  
SXN  "C5'A"  "C4'A"  SING  N  N   51  
SXN  "C5'A"  "H5'"   SING  N  N   52  
SXN  "C4'A"  "C3'A"  SING  N  N   53  
SXN  "C4'A"  "H4'A"  SING  N  N   54  
SXN  "O4'"   "C4'A"  SING  N  N   55  
SXN  "O4'"   "HO4'"  SING  N  N   56  
SXN  "C3'A"  "C2'A"  SING  N  N   57  
SXN  "C3'A"  "O3'"   SING  N  N   58  
SXN  "C3'A"  "H3'A"  SING  N  N   59  
SXN  "O3'"   "HO3'"  SING  N  N   60  
SXN  "C2'A"  "O2'"   SING  N  N   61  
SXN  "C2'A"  "H2'A"  SING  N  N   62  
SXN  "O2'"   "HO2'"  SING  N  N   63  
SXN  "O5'"   "C1'A"  SING  N  N   64  
SXN  "C1'A"  "C2'A"  SING  N  N   65  
SXN  "C1'A"  "O1'"   SING  N  N   66  
SXN  "C1'A"  "H1'"   SING  N  N   67  
SXN  "C1'"   "O1'"   SING  N  N   68  
SXN  "C1'"   "C17'"  SING  N  N   69  
SXN  "C17'"  "H17'"  SING  N  N   70  
SXN  "C17'"  H17A    SING  N  N   71  
SXN  "C17'"  H17B    SING  N  N   72  
SXN  "C16'"  "C1'"   SING  N  N   73  
SXN  "C16'"  "H16'"  SING  N  N   74  
SXN  "C16'"  H16A    SING  N  N   75  
SXN  "C16'"  H16B    SING  N  N   76  
SXN  "C2'"   "C1'"   SING  N  N   77  
SXN  "C2'"   O36     SING  N  N   78  
SXN  "C2'"   "H2'"   SING  N  N   79  
SXN  O36     HO36    SING  N  N   80  
SXN  "C3'"   "C2'"   SING  N  N   81  
SXN  "C3'"   "H3'"   SING  N  N   82  
SXN  "C4'"   "C3'"   DOUB  N  E   83  
SXN  "C4'"   "H4'"   SING  N  N   84  
SXN  "C5'"   "C4'"   SING  N  N   85  
SXN  "C18'"  "C5'"   SING  N  N   86  
SXN  "C18'"  "H18'"  SING  N  N   87  
SXN  "C18'"  H18A    SING  N  N   88  
SXN  "C18'"  H18B    SING  N  N   89  
SXN  "C6'"   "C5'"   DOUB  N  E   90  
SXN  "C6'"   "H6'"   SING  N  N   91  
SXN  "C7'"   "C6'"   SING  N  N   92  
SXN  "C7'"   "H7'"   SING  N  N   93  
SXN  "C8'"   "C7'"   DOUB  N  E   94  
SXN  "C8'"   "H8'"   SING  N  N   95  
SXN  "C9'"   "C8'"   SING  N  N   96  
SXN  "C19'"  "C9'"   SING  N  N   97  
SXN  "C19'"  "H19'"  SING  N  N   98  
SXN  "C19'"  H19A    SING  N  N   99  
SXN  "C10'"  "C9'"   DOUB  N  E  100  
SXN  "C10'"  "H10'"  SING  N  N  101  
SXN  "C11'"  "C10'"  SING  N  N  102  
SXN  "C11'"  "H11'"  SING  N  N  103  
SXN  "C12'"  "C11'"  DOUB  N  E  104  
SXN  "C12'"  "H12'"  SING  N  N  105  
SXN  "C13'"  "C12'"  SING  N  N  106  
SXN  "C20'"  "C13'"  SING  N  N  107  
SXN  "C20'"  "H20'"  SING  N  N  108  
SXN  "C20'"  H20A    SING  N  N  109  
SXN  "C20'"  H20B    SING  N  N  110  
SXN  "C14'"  "C13'"  DOUB  N  E  111  
SXN  "C14'"  "H14'"  SING  N  N  112  
SXN  "C15'"  "C14'"  SING  N  N  113  
SXN  "C15'"  C15     DOUB  N  E  114  
SXN  "C15'"  "H15'"  SING  N  N  115  
SXN  C15     H15     SING  N  N  116  
SXN  C14     C15     SING  N  N  117  
SXN  C14     C13     DOUB  N  E  118  
SXN  C14     H14     SING  N  N  119  
SXN  C13     C20     SING  N  N  120  
SXN  C20     H20     SING  N  N  121  
SXN  C20     H20C    SING  N  N  122  
SXN  C20     H20D    SING  N  N  123  
SXN  C12     C13     SING  N  N  124  
SXN  C12     H12     SING  N  N  125  
SXN  C11     C12     DOUB  N  E  126  
SXN  C11     H11     SING  N  N  127  
SXN  C10     C11     SING  N  N  128  
SXN  C10     H10     SING  N  N  129  
SXN  C9      C10     DOUB  N  E  130  
SXN  C9      C19     SING  N  N  131  
SXN  C19     H19     SING  N  N  132  
SXN  C19     H19B    SING  N  N  133  
SXN  C19     H19C    SING  N  N  134  
SXN  C8      C9      SING  N  N  135  
SXN  C8      H8      SING  N  N  136  
SXN  C7      C8      DOUB  N  E  137  
SXN  C7      H7      SING  N  N  138  
SXN  C6      C7      SING  N  N  139  
SXN  C6      C1      SING  N  N  140  
SXN  C1      C16     SING  N  N  141  
SXN  C17     C1      SING  N  N  142  
SXN  C17     H17     SING  N  N  143  
SXN  C17     H17C    SING  N  N  144  
SXN  C17     H17D    SING  N  N  145  
SXN  C16     H16     SING  N  N  146  
SXN  C16     H16C    SING  N  N  147  
SXN  C16     H16D    SING  N  N  148  
SXN  C5      C6      DOUB  N  N  149  
SXN  C5      C18     SING  N  N  150  
SXN  C18     H18     SING  N  N  151  
SXN  C18     H18C    SING  N  N  152  
SXN  C18     H18D    SING  N  N  153  
SXN  C4      C5      SING  N  N  154  
SXN  O21     C4      DOUB  N  N  155  
SXN  C3      C4      SING  N  N  156  
SXN  C3      C2      SING  N  N  157  
SXN  C3      H3      SING  N  N  158  
SXN  C3      H3A     SING  N  N  159  
SXN  C2      C1      SING  N  N  160  
SXN  C2      H2      SING  N  N  161  
SXN  C2      H2A     SING  N  N  162  
SXN  "C19'"  H92     SING  N  N  163  
#   #
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
SXN  SMILES            ACDLabs               12.01  "O=C2C(=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)C(OC1OC(C(O)C(O)C1O)COC(=O)CCCCCCCCCCCC(C)C)(C)C)C)C)C)C)C)C(C)(C)CC2)C"  
SXN  InChI             InChI                 1.03   "InChI=1S/C61H92O9/c1-44(2)27-20-18-16-14-13-15-17-19-21-36-55(64)68-43-53-56(65)57(66)58(67)59(69-53)70-61(11,12)54(63)40-38-49(7)35-26-33-47(5)32-24-30-45(3)28-22-23-29-46(4)31-25-34-48(6)37-39-51-50(8)52(62)41-42-60(51,9)10/h22-26,28-35,37-40,44,53-54,56-59,63,65-67H,13-21,27,36,41-43H2,1-12H3/b23-22+,30-24+,31-25+,33-26+,39-37+,40-38+,45-28+,46-29+,47-32+,48-34+,49-35+/t53-,54-,56+,57-,58+,59-/m0/s1"  
SXN  InChIKey          InChI                 1.03   BUNXUZXQWPTVHM-CRAPJSHNSA-N  
SXN  SMILES_CANONICAL  CACTVS                3.370  "CC(C)CCCCCCCCCCCC(=O)OC[C@@H]1O[C@@H](OC(C)(C)[C@@H](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)/C=C/C2=C(C)C(=O)CCC2(C)C)[C@H](O)[C@@H](O)[C@@H]1O"  
SXN  SMILES            CACTVS                3.370  "CC(C)CCCCCCCCCCCC(=O)OC[CH]1O[CH](OC(C)(C)[CH](O)C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C(=O)CCC2(C)C)[CH](O)[CH](O)[CH]1O"  
SXN  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "CC1=C(C(CCC1=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)/C=C/[C@@H](C(C)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)COC(=O)CCCCCCCCCCCC(C)C)O)O)O)O)/C)/C"  
SXN  SMILES            "OpenEye OEToolkits"  1.7.6  "CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC(C(C)(C)OC2C(C(C(C(O2)COC(=O)CCCCCCCCCCCC(C)C)O)O)O)O)C)C"  
#   #
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
SXN  "SYSTEMATIC NAME"  ACDLabs               12.01  "(3'E)-2'-hydroxy-4-oxo-3',4'-didehydro-1',2'-dihydro-beta,psi-caroten-1'-yl 6-O-(13-methyltetradecanoyl)-alpha-L-idopyranoside"  
SXN  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "[(2S,3S,4S,5R,6S)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-3-oxidanyl-25-(2,6,6-trimethyl-3-oxidanylidene-cyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methyl 13-methyltetradecanoate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
SXN  "Create component"   2008-09-22  RCSB  
SXN  "Modify descriptor"  2011-06-04  RCSB  
SXN  "Modify atom id"     2013-06-11  RCSB  
SXN  "Modify synonyms"    2021-03-13  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     SXN
_pdbx_chem_comp_synonyms.name        "(3'E)-2'-hydroxy-4-oxo-3',4'-didehydro-1',2'-dihydro-beta,psi-caroten-1'-yl 6-O-(13-methyltetradecanoyl)-alpha-L-idopyranoside"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
##
