data_Q5S
#

_chem_comp.id                                   Q5S
_chem_comp.name                                 "2-(acetylamino)-2-deoxy-1-O-[(S)-hydroxy{[(S)-hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]oxy}phosphoryl]oxy}phosphoryl]-alpha-D-glucopyranose"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C48 H81 N O12 P2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-09-24
_chem_comp.pdbx_modified_date                   2020-01-24
_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                       926.104
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    Q5S
_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       6UEX
_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
Q5S  C10  C1   C  0  1  N  N  N  53.712  16.769  60.171   14.028   1.124   0.871  C10  Q5S    1  
Q5S  C01  C2   C  0  1  N  N  N  53.875  21.843  56.612   18.580   0.445  -3.111  C01  Q5S    2  
Q5S  C02  C3   C  0  1  N  N  N  54.000  22.231  58.076   17.573   1.282  -2.364  C02  Q5S    3  
Q5S  C03  C4   C  0  1  N  N  N  53.158  23.370  58.622   16.198   1.500  -2.941  C03  Q5S    4  
Q5S  C04  C5   C  0  1  N  N  N  54.810  21.602  58.909   17.894   1.820  -1.214  C04  Q5S    5  
Q5S  C05  C6   C  0  1  N  N  N  55.711  20.422  58.516   16.854   2.560  -0.413  C05  Q5S    6  
Q5S  C06  C7   C  0  1  N  N  N  55.134  19.072  58.961   16.731   1.926   0.974  C06  Q5S    7  
Q5S  C07  C8   C  0  1  N  N  N  55.260  18.723  60.470   15.691   2.667   1.775  C07  Q5S    8  
Q5S  C08  C9   C  0  1  N  N  N  56.122  19.556  61.411   16.080   3.885   2.570  C08  Q5S    9  
Q5S  C09  C10  C  0  1  N  N  N  54.632  17.682  60.997   14.449   2.251   1.779  C09  Q5S   10  
Q5S  C11  C11  C  0  1  N  N  N  54.365  15.501  59.617   13.519  -0.047   1.713  C11  Q5S   11  
Q5S  C12  C12  C  0  1  N  N  N  53.343  14.445  59.198   13.099  -1.174   0.805  C12  Q5S   12  
Q5S  C13  C13  C  0  1  N  N  N  53.002  13.302  60.148   14.121  -2.162   0.307  C13  Q5S   13  
Q5S  C14  C14  C  0  1  N  N  N  52.748  14.503  58.007   11.844  -1.294   0.448  C14  Q5S   14  
Q5S  C15  C15  C  0  1  N  N  N  53.066  15.641  57.021   10.847  -0.229   0.828  C15  Q5S   15  
Q5S  C16  C16  C  0  1  N  N  N  52.201  15.621  55.751   10.157   0.296  -0.432  C16  Q5S   16  
Q5S  C17  C17  C  0  1  N  N  N  52.075  17.009  55.126    9.160   1.361  -0.053  C17  Q5S   17  
Q5S  C18  C18  C  0  1  N  N  N  51.029  17.988  55.663    9.611   2.789   0.114  C18  Q5S   18  
Q5S  C19  C19  C  0  1  N  N  N  52.873  17.385  54.114    7.902   1.045   0.132  C19  Q5S   19  
Q5S  C20  C20  C  0  1  N  N  N  53.939  16.426  53.549    7.473  -0.399   0.087  C20  Q5S   20  
Q5S  C21  C21  C  0  1  N  N  N  54.656  16.986  52.277    6.710  -0.744   1.367  C21  Q5S   21  
Q5S  C22  C22  C  0  1  N  N  N  55.582  15.909  51.679    6.281  -2.188   1.321  C22  Q5S   22  
Q5S  C23  C23  C  0  1  N  N  N  55.212  14.456  51.847    7.216  -3.268   1.802  C23  Q5S   23  
Q5S  C24  C24  C  0  1  N  N  N  56.720  16.207  51.034    5.095  -2.505   0.864  C24  Q5S   24  
Q5S  C25  C25  C  0  1  N  N  N  57.177  17.646  50.820    4.217  -1.446   0.248  C25  Q5S   25  
Q5S  C26  C26  C  0  1  N  N  N  57.347  17.906  49.300    3.762  -1.905  -1.139  C26  Q5S   26  
Q5S  C27  C27  C  0  1  N  N  N  55.951  18.061  48.665    2.884  -0.847  -1.755  C27  Q5S   27  
Q5S  C28  C28  C  0  1  N  N  N  55.207  19.381  48.854    3.503   0.287  -2.532  C28  Q5S   28  
Q5S  C29  C29  C  0  1  N  N  N  55.362  17.058  47.975    1.583  -0.912  -1.615  C29  Q5S   29  
Q5S  C30  C30  C  0  1  N  N  N  56.011  15.674  47.734    0.972  -1.961  -0.723  C30  Q5S   30  
Q5S  C31  C31  C  0  1  N  N  N  55.184  14.919  46.638    0.120  -1.283   0.352  C31  Q5S   31  
Q5S  C32  C32  C  0  1  N  N  N  55.299  13.373  46.687   -0.491  -2.332   1.245  C32  Q5S   32  
Q5S  C33  C33  C  0  1  N  N  N  54.464  12.588  47.686    0.278  -2.851   2.432  C33  Q5S   33  
Q5S  C34  C34  C  0  1  N  N  N  56.145  12.748  45.833   -1.690  -2.794   0.988  C34  Q5S   34  
Q5S  C35  C35  C  0  1  N  N  N  56.948  13.651  44.853   -2.399  -2.385  -0.277  C35  Q5S   35  
Q5S  C36  C36  C  0  1  N  N  N  58.147  12.946  44.179   -2.844  -3.635  -1.039  C36  Q5S   36  
Q5S  C37  C37  C  0  1  N  N  N  58.736  13.838  43.071   -3.554  -3.227  -2.304  C37  Q5S   37  
Q5S  C38  C38  C  0  1  N  N  N  59.102  15.299  43.364   -2.762  -2.942  -3.554  C38  Q5S   38  
Q5S  C39  C39  C  0  1  N  N  N  58.933  13.334  41.843   -4.859  -3.119  -2.317  C39  Q5S   39  
Q5S  C40  C40  C  0  1  N  N  N  58.568  11.867  41.543   -5.641  -3.274  -1.038  C40  Q5S   40  
Q5S  C50  C41  C  0  1  N  N  R  61.492  12.989  35.537  -11.506   1.792   0.826  C50  Q5S   41  
Q5S  C52  C42  C  0  1  N  N  R  62.237  11.141  34.166  -10.563   3.739  -0.209  C52  Q5S   42  
Q5S  C53  C43  C  0  1  N  N  N  63.350  10.704  33.227   -9.998   5.126   0.105  C53  Q5S   43  
Q5S  C55  C44  C  0  1  N  N  S  60.910  11.141  33.405  -11.760   3.876  -1.153  C55  Q5S   44  
Q5S  C57  C45  C  0  1  N  N  R  59.814  11.794  34.149  -12.356   2.489  -1.415  C57  Q5S   45  
Q5S  C59  C46  C  0  1  N  N  R  60.186  13.085  34.755  -12.741   1.851  -0.077  C59  Q5S   46  
Q5S  C61  C47  C  0  1  N  N  N  58.819  14.761  35.723  -14.086  -0.073   0.578  C61  Q5S   47  
Q5S  C62  C48  C  0  1  N  N  N  57.717  15.240  36.691  -14.602  -1.468   0.340  C62  Q5S   48  
Q5S  N60  N1   N  0  1  N  N  N  59.140  13.546  35.673  -13.243   0.494  -0.308  N60  Q5S   49  
Q5S  O41  O1   O  0  1  N  N  N  57.892  11.883  40.286   -6.646  -2.261  -0.969  O41  Q5S   50  
Q5S  O43  O2   O  0  1  N  N  N  59.523  10.312  38.971   -8.624  -3.420   0.318  O43  Q5S   51  
Q5S  O44  O3   O  0  1  N  N  N  57.948  11.704  37.660   -6.908  -2.022   1.530  O44  Q5S   52  
Q5S  O45  O4   O  0  1  N  N  N  59.949  12.828  38.847   -8.570  -0.803   0.074  O45  Q5S   53  
Q5S  O47  O5   O  0  1  N  N  N  62.223  13.848  38.222  -10.163  -0.759   2.032  O47  Q5S   54  
Q5S  O48  O6   O  0  1  N  N  N  62.167  11.494  38.968   -8.474   1.110   1.875  O48  Q5S   55  
Q5S  O49  O7   O  0  1  N  N  N  61.276  12.073  36.590  -10.512   0.963   0.220  O49  Q5S   56  
Q5S  O51  O8   O  0  1  N  N  N  62.573  12.453  34.718  -10.984   3.110   1.003  O51  Q5S   57  
Q5S  O54  O9   O  0  1  N  N  N  63.972  11.872  32.771   -8.813   4.991   0.892  O54  Q5S   58  
Q5S  O56  O10  O  0  1  N  N  N  60.570   9.815  33.088  -11.330   4.452  -2.389  O56  Q5S   59  
Q5S  O58  O11  O  0  1  N  N  N  58.720  11.974  33.284  -13.518   2.615  -2.237  O58  Q5S   60  
Q5S  O63  O12  O  0  1  N  N  N  59.458  15.685  34.897  -14.428   0.540   1.567  O63  Q5S   61  
Q5S  P42  P1   P  0  1  N  N  N  58.796  11.631  38.903   -7.670  -2.124   0.266  P42  Q5S   62  
Q5S  P46  P2   P  0  1  N  N  N  61.445  12.558  38.170   -9.445   0.109   1.071  P46  Q5S   63  
Q5S  H1   H1   H  0  1  N  N  N  53.331  17.353  59.320   13.233   1.468   0.210  H1   Q5S   64  
Q5S  H2   H2   H  0  1  N  N  N  52.872  16.465  60.813   14.881   0.800   0.275  H2   Q5S   65  
Q5S  H3   H3   H  0  1  N  N  N  54.554  21.005  56.395   18.136   0.085  -4.039  H3   Q5S   66  
Q5S  H4   H4   H  0  1  N  N  N  52.839  21.540  56.400   19.458   1.049  -3.338  H4   Q5S   67  
Q5S  H5   H5   H  0  1  N  N  N  54.141  22.704  55.981   18.873  -0.406  -2.496  H5   Q5S   68  
Q5S  H6   H6   H  0  1  N  N  N  53.378  23.509  59.691   16.098   0.931  -3.866  H6   Q5S   69  
Q5S  H7   H7   H  0  1  N  N  N  53.394  24.295  58.075   15.447   1.166  -2.226  H7   Q5S   70  
Q5S  H8   H8   H  0  1  N  N  N  52.092  23.131  58.495   16.056   2.560  -3.150  H8   Q5S   71  
Q5S  H9   H9   H  0  1  N  N  N  54.841  21.940  59.934   18.903   1.732  -0.839  H9   Q5S   72  
Q5S  H10  H10  H  0  1  N  N  N  55.825  20.414  57.422   17.151   3.604  -0.309  H10  Q5S   73  
Q5S  H11  H11  H  0  1  N  N  N  56.696  20.558  58.987   15.894   2.505  -0.925  H11  Q5S   74  
Q5S  H12  H12  H  0  1  N  N  N  54.064  19.066  58.706   16.434   0.882   0.870  H12  Q5S   75  
Q5S  H13  H13  H  0  1  N  N  N  55.651  18.285  58.392   17.691   1.981   1.486  H13  Q5S   76  
Q5S  H14  H14  H  0  1  N  N  N  56.069  19.136  62.426   15.972   4.775   1.949  H14  Q5S   77  
Q5S  H15  H15  H  0  1  N  N  N  57.165  19.541  61.062   15.434   3.971   3.444  H15  Q5S   78  
Q5S  H16  H16  H  0  1  N  N  N  55.755  20.593  61.423   17.117   3.792   2.894  H16  Q5S   79  
Q5S  H17  H17  H  0  1  N  N  N  54.772  17.467  62.046   13.726   2.715   2.434  H17  Q5S   80  
Q5S  H18  H18  H  0  1  N  N  N  55.016  15.072  60.394   14.314  -0.391   2.375  H18  Q5S   81  
Q5S  H19  H19  H  0  1  N  N  N  54.971  15.772  58.740   12.666   0.277   2.309  H19  Q5S   82  
Q5S  H20  H20  H  0  1  N  N  N  53.581  13.411  61.077   14.191  -2.996   1.007  H20  Q5S   83  
Q5S  H21  H21  H  0  1  N  N  N  51.927  13.327  60.381   13.820  -2.535  -0.672  H21  Q5S   84  
Q5S  H22  H22  H  0  1  N  N  N  53.251  12.342  59.671   15.091  -1.672   0.227  H22  Q5S   85  
Q5S  H23  H23  H  0  1  N  N  N  52.034  13.742  57.730   11.523  -2.156  -0.118  H23  Q5S   86  
Q5S  H24  H24  H  0  1  N  N  N  54.122  15.557  56.723   10.102  -0.652   1.502  H24  Q5S   87  
Q5S  H25  H25  H  0  1  N  N  N  52.905  16.600  57.535   11.364   0.591   1.327  H25  Q5S   88  
Q5S  H26  H26  H  0  1  N  N  N  51.197  15.255  56.011   10.902   0.719  -1.106  H26  Q5S   89  
Q5S  H27  H27  H  0  1  N  N  N  52.661  14.941  55.018    9.640  -0.524  -0.931  H27  Q5S   90  
Q5S  H28  H28  H  0  1  N  N  N  50.470  17.515  56.484    9.529   3.310  -0.840  H28  Q5S   91  
Q5S  H29  H29  H  0  1  N  N  N  51.531  18.893  56.035    8.982   3.285   0.854  H29  Q5S   92  
Q5S  H30  H30  H  0  1  N  N  N  50.333  18.260  54.856   10.648   2.806   0.450  H30  Q5S   93  
Q5S  H31  H31  H  0  1  N  N  N  52.767  18.373  53.690    7.173   1.820   0.317  H31  Q5S   94  
Q5S  H32  H32  H  0  1  N  N  N  53.451  15.476  53.286    6.827  -0.559  -0.776  H32  Q5S   95  
Q5S  H33  H33  H  0  1  N  N  N  54.696  16.246  54.327    8.354  -1.037   0.005  H33  Q5S   96  
Q5S  H34  H34  H  0  1  N  N  N  55.253  17.868  52.553    7.356  -0.584   2.230  H34  Q5S   97  
Q5S  H35  H35  H  0  1  N  N  N  53.901  17.274  51.530    5.830  -0.106   1.448  H35  Q5S   98  
Q5S  H36  H36  H  0  1  N  N  N  54.260  14.380  52.392    7.054  -3.442   2.865  H36  Q5S   99  
Q5S  H37  H37  H  0  1  N  N  N  55.106  13.988  50.857    7.024  -4.187   1.249  H37  Q5S  100  
Q5S  H38  H38  H  0  1  N  N  N  56.001  13.940  52.414    8.247  -2.954   1.639  H38  Q5S  101  
Q5S  H39  H39  H  0  1  N  N  N  57.332  15.402  50.654    4.746  -3.525   0.929  H39  Q5S  102  
Q5S  H40  H40  H  0  1  N  N  N  58.138  17.807  51.331    3.345  -1.283   0.881  H40  Q5S  103  
Q5S  H41  H41  H  0  1  N  N  N  56.424  18.336  51.229    4.779  -0.517   0.157  H41  Q5S  104  
Q5S  H42  H42  H  0  1  N  N  N  57.872  17.058  48.836    4.634  -2.069  -1.772  H42  Q5S  105  
Q5S  H43  H43  H  0  1  N  N  N  57.928  18.827  49.145    3.200  -2.835  -1.047  H43  Q5S  106  
Q5S  H44  H44  H  0  1  N  N  N  55.832  20.075  49.435    3.588   0.004  -3.581  H44  Q5S  107  
Q5S  H45  H45  H  0  1  N  N  N  54.986  19.822  47.870    2.875   1.173  -2.444  H45  Q5S  108  
Q5S  H46  H46  H  0  1  N  N  N  54.266  19.197  49.393    4.494   0.502  -2.133  H46  Q5S  109  
Q5S  H47  H47  H  0  1  N  N  N  54.378  17.234  47.567    0.948  -0.213  -2.140  H47  Q5S  110  
Q5S  H48  H48  H  0  1  N  N  N  56.005  15.094  48.669    0.346  -2.625  -1.318  H48  Q5S  111  
Q5S  H49  H49  H  0  1  N  N  N  57.048  15.805  47.391    1.765  -2.539  -0.247  H49  Q5S  112  
Q5S  H50  H50  H  0  1  N  N  N  55.534  15.257  45.652    0.746  -0.619   0.947  H50  Q5S  113  
Q5S  H51  H51  H  0  1  N  N  N  54.125  15.188  46.763   -0.672  -0.705  -0.124  H51  Q5S  114  
Q5S  H52  H52  H  0  1  N  N  N  53.851  13.283  48.278    0.054  -2.239   3.306  H52  Q5S  115  
Q5S  H53  H53  H  0  1  N  N  N  53.808  11.889  47.146   -0.011  -3.884   2.629  H53  Q5S  116  
Q5S  H54  H54  H  0  1  N  N  N  55.129  12.024  48.356    1.346  -2.806   2.222  H54  Q5S  117  
Q5S  H55  H55  H  0  1  N  N  N  56.257  11.674  45.833   -2.170  -3.467   1.683  H55  Q5S  118  
Q5S  H56  H56  H  0  1  N  N  N  57.328  14.517  45.415   -3.273  -1.783  -0.026  H56  Q5S  119  
Q5S  H57  H57  H  0  1  N  N  N  56.264  13.998  44.064   -1.723  -1.801  -0.901  H57  Q5S  120  
Q5S  H58  H58  H  0  1  N  N  N  57.809  11.996  43.739   -1.971  -4.238  -1.290  H58  Q5S  121  
Q5S  H59  H59  H  0  1  N  N  N  58.922  12.746  44.934   -3.521  -4.219  -0.415  H59  Q5S  122  
Q5S  H60  H60  H  0  1  N  N  N  58.872  15.532  44.414   -2.649  -3.861  -4.130  H60  Q5S  123  
Q5S  H61  H61  H  0  1  N  N  N  60.176  15.452  43.181   -3.286  -2.198  -4.155  H61  Q5S  124  
Q5S  H62  H62  H  0  1  N  N  N  58.520  15.962  42.706   -1.778  -2.561  -3.281  H62  Q5S  125  
Q5S  H63  H63  H  0  1  N  N  N  59.348  13.957  41.064   -5.376  -2.920  -3.245  H63  Q5S  126  
Q5S  H64  H64  H  0  1  N  N  N  57.908  11.468  42.328   -6.114  -4.256  -1.018  H64  Q5S  127  
Q5S  H65  H65  H  0  1  N  N  N  59.477  11.251  41.481   -4.968  -3.177  -0.187  H65  Q5S  128  
Q5S  H66  H66  H  0  1  N  N  N  61.761  13.982  35.925  -11.784   1.378   1.795  H66  Q5S  129  
Q5S  H67  H67  H  0  1  N  N  N  62.166  10.411  34.986   -9.792   3.132  -0.684  H67  Q5S  130  
Q5S  H68  H68  H  0  1  N  N  N  62.932  10.141  32.379   -9.760   5.641  -0.826  H68  Q5S  131  
Q5S  H69  H69  H  0  1  N  N  N  64.074  10.074  33.764  -10.739   5.703   0.659  H69  Q5S  132  
Q5S  H70  H70  H  0  1  N  N  N  61.068  11.702  32.472  -12.514   4.516  -0.695  H70  Q5S  133  
Q5S  H71  H71  H  0  1  N  N  N  59.512  11.117  34.962  -11.618   1.864  -1.918  H71  Q5S  134  
Q5S  H72  H72  H  0  1  N  N  N  60.316  13.830  33.956  -13.515   2.450   0.403  H72  Q5S  135  
Q5S  H73  H73  H  0  1  N  N  N  57.581  16.326  36.584  -14.189  -1.855  -0.591  H73  Q5S  136  
Q5S  H74  H74  H  0  1  N  N  N  56.773  14.727  36.454  -14.302  -2.113   1.166  H74  Q5S  137  
Q5S  H75  H75  H  0  1  N  N  N  58.011  15.007  37.725  -15.690  -1.446   0.273  H75  Q5S  138  
Q5S  H76  H76  H  0  1  N  N  N  58.677  12.887  36.266  -12.969   0.004  -1.099  H76  Q5S  139  
Q5S  H77  H77  H  0  1  N  N  N  59.299   9.787  38.211   -9.155  -3.550  -0.480  H77  Q5S  140  
Q5S  H78  H78  H  0  1  N  N  N  62.962  11.860  39.337   -7.971   1.710   1.307  H78  Q5S  141  
Q5S  H79  H79  H  0  1  N  N  N  64.678  11.644  32.178   -8.401   5.833   1.129  H79  Q5S  142  
Q5S  H80  H80  H  0  1  N  N  N  61.284   9.410  32.610  -10.941   5.333  -2.298  H80  Q5S  143  
Q5S  H81  H81  H  0  1  N  N  N  58.009  12.394  33.754  -13.348   3.020  -3.099  H81  Q5S  144  
#   #
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
Q5S  O54  C53  SING  N  N    1  
Q5S  O56  C55  SING  N  N    2  
Q5S  C53  C52  SING  N  N    3  
Q5S  O58  C57  SING  N  N    4  
Q5S  C55  C57  SING  N  N    5  
Q5S  C55  C52  SING  N  N    6  
Q5S  C57  C59  SING  N  N    7  
Q5S  C52  O51  SING  N  N    8  
Q5S  O51  C50  SING  N  N    9  
Q5S  C59  C50  SING  N  N   10  
Q5S  C59  N60  SING  N  N   11  
Q5S  O63  C61  DOUB  N  N   12  
Q5S  C50  O49  SING  N  N   13  
Q5S  N60  C61  SING  N  N   14  
Q5S  C61  C62  SING  N  N   15  
Q5S  O49  P46  SING  N  N   16  
Q5S  O44  P42  DOUB  N  N   17  
Q5S  P46  O47  DOUB  N  N   18  
Q5S  P46  O45  SING  N  N   19  
Q5S  P46  O48  SING  N  N   20  
Q5S  O45  P42  SING  N  N   21  
Q5S  P42  O43  SING  N  N   22  
Q5S  P42  O41  SING  N  N   23  
Q5S  O41  C40  SING  N  N   24  
Q5S  C40  C39  SING  N  N   25  
Q5S  C39  C37  DOUB  N  Z   26  
Q5S  C37  C38  SING  N  N   27  
Q5S  C37  C36  SING  N  N   28  
Q5S  C36  C35  SING  N  N   29  
Q5S  C35  C34  SING  N  N   30  
Q5S  C34  C32  DOUB  N  Z   31  
Q5S  C31  C32  SING  N  N   32  
Q5S  C31  C30  SING  N  N   33  
Q5S  C32  C33  SING  N  N   34  
Q5S  C30  C29  SING  N  N   35  
Q5S  C29  C27  DOUB  N  Z   36  
Q5S  C27  C28  SING  N  N   37  
Q5S  C27  C26  SING  N  N   38  
Q5S  C26  C25  SING  N  N   39  
Q5S  C25  C24  SING  N  N   40  
Q5S  C24  C22  DOUB  N  Z   41  
Q5S  C22  C23  SING  N  N   42  
Q5S  C22  C21  SING  N  N   43  
Q5S  C21  C20  SING  N  N   44  
Q5S  C20  C19  SING  N  N   45  
Q5S  C19  C17  DOUB  N  Z   46  
Q5S  C17  C18  SING  N  N   47  
Q5S  C17  C16  SING  N  N   48  
Q5S  C16  C15  SING  N  N   49  
Q5S  C01  C02  SING  N  N   50  
Q5S  C15  C14  SING  N  N   51  
Q5S  C14  C12  DOUB  N  Z   52  
Q5S  C02  C03  SING  N  N   53  
Q5S  C02  C04  DOUB  N  N   54  
Q5S  C05  C04  SING  N  N   55  
Q5S  C05  C06  SING  N  N   56  
Q5S  C06  C07  SING  N  N   57  
Q5S  C12  C11  SING  N  N   58  
Q5S  C12  C13  SING  N  N   59  
Q5S  C11  C10  SING  N  N   60  
Q5S  C10  C09  SING  N  N   61  
Q5S  C07  C09  DOUB  N  Z   62  
Q5S  C07  C08  SING  N  N   63  
Q5S  C10  H1   SING  N  N   64  
Q5S  C10  H2   SING  N  N   65  
Q5S  C01  H3   SING  N  N   66  
Q5S  C01  H4   SING  N  N   67  
Q5S  C01  H5   SING  N  N   68  
Q5S  C03  H6   SING  N  N   69  
Q5S  C03  H7   SING  N  N   70  
Q5S  C03  H8   SING  N  N   71  
Q5S  C04  H9   SING  N  N   72  
Q5S  C05  H10  SING  N  N   73  
Q5S  C05  H11  SING  N  N   74  
Q5S  C06  H12  SING  N  N   75  
Q5S  C06  H13  SING  N  N   76  
Q5S  C08  H14  SING  N  N   77  
Q5S  C08  H15  SING  N  N   78  
Q5S  C08  H16  SING  N  N   79  
Q5S  C09  H17  SING  N  N   80  
Q5S  C11  H18  SING  N  N   81  
Q5S  C11  H19  SING  N  N   82  
Q5S  C13  H20  SING  N  N   83  
Q5S  C13  H21  SING  N  N   84  
Q5S  C13  H22  SING  N  N   85  
Q5S  C14  H23  SING  N  N   86  
Q5S  C15  H24  SING  N  N   87  
Q5S  C15  H25  SING  N  N   88  
Q5S  C16  H26  SING  N  N   89  
Q5S  C16  H27  SING  N  N   90  
Q5S  C18  H28  SING  N  N   91  
Q5S  C18  H29  SING  N  N   92  
Q5S  C18  H30  SING  N  N   93  
Q5S  C19  H31  SING  N  N   94  
Q5S  C20  H32  SING  N  N   95  
Q5S  C20  H33  SING  N  N   96  
Q5S  C21  H34  SING  N  N   97  
Q5S  C21  H35  SING  N  N   98  
Q5S  C23  H36  SING  N  N   99  
Q5S  C23  H37  SING  N  N  100  
Q5S  C23  H38  SING  N  N  101  
Q5S  C24  H39  SING  N  N  102  
Q5S  C25  H40  SING  N  N  103  
Q5S  C25  H41  SING  N  N  104  
Q5S  C26  H42  SING  N  N  105  
Q5S  C26  H43  SING  N  N  106  
Q5S  C28  H44  SING  N  N  107  
Q5S  C28  H45  SING  N  N  108  
Q5S  C28  H46  SING  N  N  109  
Q5S  C29  H47  SING  N  N  110  
Q5S  C30  H48  SING  N  N  111  
Q5S  C30  H49  SING  N  N  112  
Q5S  C31  H50  SING  N  N  113  
Q5S  C31  H51  SING  N  N  114  
Q5S  C33  H52  SING  N  N  115  
Q5S  C33  H53  SING  N  N  116  
Q5S  C33  H54  SING  N  N  117  
Q5S  C34  H55  SING  N  N  118  
Q5S  C35  H56  SING  N  N  119  
Q5S  C35  H57  SING  N  N  120  
Q5S  C36  H58  SING  N  N  121  
Q5S  C36  H59  SING  N  N  122  
Q5S  C38  H60  SING  N  N  123  
Q5S  C38  H61  SING  N  N  124  
Q5S  C38  H62  SING  N  N  125  
Q5S  C39  H63  SING  N  N  126  
Q5S  C40  H64  SING  N  N  127  
Q5S  C40  H65  SING  N  N  128  
Q5S  C50  H66  SING  N  N  129  
Q5S  C52  H67  SING  N  N  130  
Q5S  C53  H68  SING  N  N  131  
Q5S  C53  H69  SING  N  N  132  
Q5S  C55  H70  SING  N  N  133  
Q5S  C57  H71  SING  N  N  134  
Q5S  C59  H72  SING  N  N  135  
Q5S  C62  H73  SING  N  N  136  
Q5S  C62  H74  SING  N  N  137  
Q5S  C62  H75  SING  N  N  138  
Q5S  N60  H76  SING  N  N  139  
Q5S  O43  H77  SING  N  N  140  
Q5S  O48  H78  SING  N  N  141  
Q5S  O54  H79  SING  N  N  142  
Q5S  O56  H80  SING  N  N  143  
Q5S  O58  H81  SING  N  N  144  
#   #
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
Q5S  SMILES            ACDLabs               12.01  "C(/C=C(\CC[C@H]=C(C)C)C)CC(C)=[C@H]CCC(C)=[C@H]CCC(C)=[C@H]CCC(C)=[C@H]CCC(C)=[C@H]CCC(C)=[C@H]COP(O)(=O)OP(=O)(O)OC1C(C(C(C(O1)CO)O)O)NC(C)=O"  
Q5S  InChI             InChI                 1.03   "InChI=1S/C48H81NO12P2/c1-35(2)18-11-19-36(3)20-12-21-37(4)22-13-23-38(5)24-14-25-39(6)26-15-27-40(7)28-16-29-41(8)30-17-31-42(9)32-33-58-62(54,55)61-63(56,57)60-48-45(49-43(10)51)47(53)46(52)44(34-50)59-48/h18,20,22,24,26,28,30,32,44-48,50,52-53H,11-17,19,21,23,25,27,29,31,33-34H2,1-10H3,(H,49,51)(H,54,55)(H,56,57)/b36-20-,37-22-,38-24-,39-26-,40-28-,41-30-,42-32-/t44-,45-,46-,47-,48-/m1/s1"  
Q5S  InChIKey          InChI                 1.03   UHEQUFGFBDQLSB-MUZKLJMZSA-N  
Q5S  SMILES_CANONICAL  CACTVS                3.385  "CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CO[P](O)(=O)O[P](O)(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O"  
Q5S  SMILES            CACTVS                3.385  "CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(=O)O[P](O)(=O)O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O"  
Q5S  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(=CCC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)C"  
Q5S  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)OC1C(C(C(C(O1)CO)O)O)NC(=O)C)C)C)C)C)C)C)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
Q5S  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-(acetylamino)-2-deoxy-1-O-[(S)-hydroxy{[(S)-hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]oxy}phosphoryl]oxy}phosphoryl]-alpha-D-glucopyranose"  
Q5S  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl] [[(2~{Z},6~{Z},10~{Z},14~{Z},18~{Z},22~{Z},26~{Z})-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenoxy]-oxidanyl-phosphoryl] hydrogen phosphate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
Q5S  "Create component"  2019-09-24  RCSB  
Q5S  "Initial release"   2020-01-29  RCSB  
##
