data_WUA
#

_chem_comp.id                                   WUA
_chem_comp.name                                 "(4R,7S)-4-hydroxy-7-[(1S,2E)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-4,9-dioxo-3,5-dioxa-8-aza-4lambda~5~-phosphadotriacontan-1-aminium"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C47 H96 N2 O6 P"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "N-lignoceroylsphingosine-1-phosphocholine; C24 Sphingomyelin"
_chem_comp.pdbx_formal_charge                   1
_chem_comp.pdbx_initial_date                    2020-11-13
_chem_comp.pdbx_modified_date                   2021-04-30
_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                       816.249
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    WUA
_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       7KP0
_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
WUA  N    N1   N  1  1  N  N  N  36.979  15.994  26.878   -8.761    8.434  -1.842  N    WUA    1  
WUA  C    C1   C  0  1  N  N  N  27.524  33.912  30.816    9.721    0.773  -0.381  C    WUA    2  
WUA  O    O1   O  0  1  N  N  N  36.976  19.069  29.057   -7.247    6.854   0.086  O    WUA    3  
WUA  C1   C2   C  0  1  N  N  N  28.711  33.133  30.233    8.470    0.651   0.491  C1   WUA    4  
WUA  C10  C3   C  0  1  N  N  N  23.170  34.104  27.453   15.929   -0.077   0.353  C10  WUA    5  
WUA  C11  C4   C  0  1  N  N  N  32.160  28.111  31.813    2.262    1.500  -0.243  C11  WUA    6  
WUA  C12  C5   C  0  1  N  N  N  21.898  34.952  27.547   17.180    0.045  -0.520  C12  WUA    7  
WUA  C13  C6   C  0  1  N  N  N  33.243  27.643  32.779    1.011    1.379   0.630  C13  WUA    8  
WUA  C14  C7   C  0  1  N  N  N  20.616  34.122  27.669   18.415   -0.319   0.306  C14  WUA    9  
WUA  C15  C8   C  0  1  N  N  N  32.993  26.208  33.244   -0.224    1.743  -0.196  C15  WUA   10  
WUA  C16  C9   C  0  1  N  N  N  20.716  33.045  28.744   19.666   -0.198  -0.566  C16  WUA   11  
WUA  C17  C10  C  0  1  N  N  N  33.131  25.227  32.085   -1.475    1.621   0.676  C17  WUA   12  
WUA  C18  C11  C  0  1  N  N  N  33.072  28.454  36.107   -7.463   -7.921   0.093  C18  WUA   13  
WUA  C19  C12  C  0  1  N  N  N  19.747  33.259  29.909   20.901   -0.562   0.260  C19  WUA   14  
WUA  C2   C13  C  0  1  N  N  N  27.068  35.079  29.938   10.956    0.408   0.445  C2   WUA   15  
WUA  C20  C14  C  0  1  N  N  N  33.914  28.053  37.308   -7.510   -6.741  -0.880  C20  WUA   16  
WUA  C21  C15  C  0  1  N  N  N  31.643  28.804  36.510   -7.258   -9.220  -0.690  C21  WUA   17  
WUA  C22  C16  C  0  1  N  N  N  33.562  26.650  37.783   -7.714   -5.443  -0.098  C22  WUA   18  
WUA  C23  C17  C  0  1  N  N  N  30.785  29.095  35.284   -7.211  -10.400   0.283  C23  WUA   19  
WUA  C24  C18  C  0  1  N  N  N  34.372  25.593  37.044   -7.761   -4.263  -1.070  C24  WUA   20  
WUA  C25  C19  C  0  1  N  N  N  29.547  28.215  35.342   -7.007  -11.698  -0.500  C25  WUA   21  
WUA  C26  C20  C  0  1  N  N  N  32.715  23.811  32.479   -2.710    1.985  -0.150  C26  WUA   22  
WUA  C27  C21  C  0  1  N  N  N  19.992  32.230  31.014   22.152   -0.440  -0.612  C27  WUA   23  
WUA  C28  C22  C  0  1  N  N  N  36.907  17.438  27.204   -7.500    8.868  -1.227  C28  WUA   24  
WUA  C29  C23  C  0  1  N  N  S  35.056  21.842  32.921   -6.353    2.023   1.025  C29  WUA   25  
WUA  C3   C24  C  0  1  N  N  N  28.928  31.810  30.968    7.235    1.015  -0.335  C3   WUA   26  
WUA  C30  C25  C  0  1  N  N  N  35.383  24.940  37.983   -7.965   -2.964  -0.288  C30  WUA   27  
WUA  C31  C26  C  0  1  N  N  N  28.291  29.071  35.436   -6.960  -12.878   0.473  C31  WUA   28  
WUA  C32  C27  C  0  1  N  N  S  35.944  22.765  33.750   -7.572    1.766   0.136  C32  WUA   29  
WUA  C33  C28  C  0  1  N  N  N  35.753  23.531  37.522   -8.012   -1.784  -1.260  C33  WUA   30  
WUA  C34  C29  C  0  1  N  N  N  35.620  15.432  26.902   -9.882    8.783  -0.959  C34  WUA   31  
WUA  C35  C30  C  0  1  N  N  N  37.826  15.246  27.823   -8.931    9.106  -3.138  C35  WUA   32  
WUA  C36  C31  C  0  1  N  N  N  37.527  15.821  25.525   -8.733    6.979  -2.046  C36  WUA   33  
WUA  C37  C32  C  0  1  N  N  N  28.265  30.079  34.293   -6.755  -14.177  -0.310  C37  WUA   34  
WUA  C38  C33  C  0  1  N  N  N  33.314  22.819  31.501   -3.942    1.865   0.709  C38  WUA   35  
WUA  C39  C34  C  0  1  N  N  N  19.426  32.672  32.358   23.388   -0.804   0.214  C39  WUA   36  
WUA  C4   C35  C  0  1  N  N  N  26.277  34.573  28.732   12.207    0.530  -0.427  C4   WUA   37  
WUA  C40  C36  C  0  1  N  N  N  37.398  17.770  28.618   -7.387    8.274   0.178  C40  WUA   38  
WUA  C41  C37  C  0  1  N  N  N  35.789  20.547  32.579   -6.558    3.322   1.808  C41  WUA   39  
WUA  C42  C38  C  0  1  N  N  N  35.549  22.693  35.204   -7.371    0.487  -0.635  C42  WUA   40  
WUA  C43  C39  C  0  1  N  N  N  36.109  23.549  36.054   -8.214   -0.505  -0.489  C43  WUA   41  
WUA  C44  C40  C  0  1  N  N  N  26.927  30.803  34.207   -6.708  -15.357   0.663  C44  WUA   42  
WUA  C45  C41  C  0  1  N  N  N  19.496  31.553  33.375   24.639   -0.683  -0.658  C45  WUA   43  
WUA  C46  C42  C  0  1  N  N  N  27.166  32.284  33.991   -6.504  -16.655  -0.120  C46  WUA   44  
WUA  C5   C43  C  0  1  N  N  N  30.332  31.252  30.771    5.984    0.893   0.537  C5   WUA   45  
WUA  C6   C44  C  0  1  N  N  N  25.082  35.465  28.401   13.443    0.166   0.399  C6   WUA   46  
WUA  C7   C45  C  0  1  N  N  N  30.490  29.934  31.521    4.749    1.258  -0.289  C7   WUA   47  
WUA  C8   C46  C  0  1  N  N  N  24.382  34.974  27.136   14.694    0.287  -0.474  C8   WUA   48  
WUA  C9   C47  C  0  1  N  N  N  31.944  29.620  31.861    3.498    1.136   0.584  C9   WUA   49  
WUA  N1   N2   N  0  1  N  N  N  34.590  22.483  31.702   -5.155    2.139   0.190  N1   WUA   50  
WUA  O1   O2   O  0  1  N  N  N  36.223  20.524  31.214   -6.834    4.388   0.897  O1   WUA   51  
WUA  O2   O3   O  0  1  N  N  N  35.799  24.118  33.306   -7.732    2.853  -0.778  O2   WUA   52  
WUA  O3   O4   O  0  1  N  N  N  32.659  22.378  30.566   -3.842    1.523   1.868  O3   WUA   53  
WUA  O4   O5   O  0  1  N  N  N  36.251  17.988  31.221   -8.459    5.959   2.240  O4   WUA   54  
WUA  O5   O6   O  0  1  N  N  N  34.557  19.181  29.851   -5.968    6.365   2.206  O5   WUA   55  
WUA  P    P1   P  0  1  N  N  N  35.991  19.186  30.334   -7.102    5.902   1.376  P    WUA   56  
WUA  H1   H1   H  0  1  N  N  N  27.818  34.310  31.799    9.639    0.094  -1.231  H1   WUA   57  
WUA  H2   H2   H  0  1  N  N  N  26.679  33.218  30.939    9.814    1.797  -0.742  H2   WUA   58  
WUA  H3   H3   H  0  1  N  N  N  28.514  32.924  29.171    8.377   -0.373   0.852  H3   WUA   59  
WUA  H4   H4   H  0  1  N  N  N  29.620  33.746  30.324    8.552    1.329   1.341  H4   WUA   60  
WUA  H5   H5   H  0  1  N  N  N  23.046  33.355  26.657   15.836   -1.101   0.713  H5   WUA   61  
WUA  H6   H6   H  0  1  N  N  N  23.334  33.594  28.413   16.011    0.601   1.202  H6   WUA   62  
WUA  H7   H7   H  0  1  N  N  N  31.215  27.611  32.074    2.181    0.822  -1.092  H7   WUA   63  
WUA  H8   H8   H  0  1  N  N  N  32.454  27.829  30.791    2.356    2.525  -0.603  H8   WUA   64  
WUA  H9   H9   H  0  1  N  N  N  21.977  35.601  28.431   17.098   -0.633  -1.369  H9   WUA   65  
WUA  H10  H10  H  0  1  N  N  N  21.826  35.573  26.642   17.273    1.069  -0.880  H10  WUA   66  
WUA  H11  H11  H  0  1  N  N  N  34.219  27.691  32.273    0.918    0.354   0.990  H11  WUA   67  
WUA  H12  H12  H  0  1  N  N  N  33.252  28.307  33.656    1.093    2.057   1.479  H12  WUA   68  
WUA  H13  H13  H  0  1  N  N  N  19.783  34.795  27.921   18.497    0.359   1.156  H13  WUA   69  
WUA  H14  H14  H  0  1  N  N  N  20.417  33.637  26.702   18.322   -1.344   0.667  H14  WUA   70  
WUA  H15  H15  H  0  1  N  N  N  31.976  26.136  33.658   -0.131    2.767  -0.557  H15  WUA   71  
WUA  H16  H16  H  0  1  N  N  N  33.725  25.950  34.023   -0.306    1.065  -1.046  H16  WUA   72  
WUA  H17  H17  H  0  1  N  N  N  20.497  32.070  28.283   19.584   -0.876  -1.415  H17  WUA   73  
WUA  H18  H18  H  0  1  N  N  N  21.742  33.041  29.140   19.759    0.827  -0.927  H18  WUA   74  
WUA  H19  H19  H  0  1  N  N  N  34.181  25.210  31.757   -1.568    0.597   1.036  H19  WUA   75  
WUA  H20  H20  H  0  1  N  N  N  32.493  25.566  31.255   -1.393    2.299   1.525  H20  WUA   76  
WUA  H21  H21  H  0  1  N  N  N  33.046  27.616  35.394   -6.637   -7.784   0.790  H21  WUA   77  
WUA  H22  H22  H  0  1  N  N  N  33.531  29.330  35.626   -8.400   -7.974   0.645  H22  WUA   78  
WUA  H23  H23  H  0  1  N  N  N  19.892  34.270  30.318   20.983    0.116   1.110  H23  WUA   79  
WUA  H24  H24  H  0  1  N  N  N  18.715  33.157  29.543   20.808   -1.586   0.621  H24  WUA   80  
WUA  H25  H25  H  0  1  N  N  N  27.951  35.631  29.584   11.038    1.086   1.294  H25  WUA   81  
WUA  H26  H26  H  0  1  N  N  N  26.430  35.750  30.532   10.863   -0.616   0.805  H26  WUA   82  
WUA  H27  H27  H  0  1  N  N  N  34.977  28.080  37.026   -6.572   -6.688  -1.433  H27  WUA   83  
WUA  H28  H28  H  0  1  N  N  N  33.733  28.765  38.127   -8.335   -6.878  -1.578  H28  WUA   84  
WUA  H29  H29  H  0  1  N  N  N  31.659  29.694  37.157   -8.084   -9.357  -1.388  H29  WUA   85  
WUA  H30  H30  H  0  1  N  N  N  31.207  27.958  37.061   -6.320   -9.167  -1.243  H30  WUA   86  
WUA  H31  H31  H  0  1  N  N  N  32.492  26.470  37.605   -8.652   -5.495   0.455  H31  WUA   87  
WUA  H32  H32  H  0  1  N  N  N  33.772  26.574  38.860   -6.888   -5.305   0.600  H32  WUA   88  
WUA  H33  H33  H  0  1  N  N  N  31.356  28.873  34.370   -6.385  -10.262   0.980  H33  WUA   89  
WUA  H34  H34  H  0  1  N  N  N  30.488  30.154  35.282   -8.149  -10.452   0.836  H34  WUA   90  
WUA  H35  H35  H  0  1  N  N  N  33.691  24.823  36.653   -6.823   -4.210  -1.623  H35  WUA   91  
WUA  H36  H36  H  0  1  N  N  N  34.908  26.067  36.208   -8.587   -4.400  -1.768  H36  WUA   92  
WUA  H37  H37  H  0  1  N  N  N  29.498  27.598  34.433   -7.833  -11.835  -1.198  H37  WUA   93  
WUA  H38  H38  H  0  1  N  N  N  29.608  27.562  36.225   -6.069  -11.646  -1.053  H38  WUA   94  
WUA  H39  H39  H  0  1  N  N  N  31.618  23.731  32.457   -2.617    3.010  -0.511  H39  WUA   95  
WUA  H40  H40  H  0  1  N  N  N  33.078  23.591  33.494   -2.792    1.307  -1.000  H40  WUA   96  
WUA  H41  H41  H  0  1  N  N  N  19.515  31.282  30.725   22.070   -1.118  -1.462  H41  WUA   97  
WUA  H42  H42  H  0  1  N  N  N  21.076  32.078  31.121   22.246    0.584  -0.973  H42  WUA   98  
WUA  H43  H43  H  0  1  N  N  N  37.527  17.990  26.482   -6.662    8.524  -1.835  H43  WUA   99  
WUA  H44  H44  H  0  1  N  N  N  35.860  17.764  27.113   -7.481    9.955  -1.164  H44  WUA  100  
WUA  H45  H45  H  0  1  N  N  N  34.182  21.579  33.535   -6.231    1.194   1.722  H45  WUA  101  
WUA  H46  H46  H  0  1  N  N  N  28.762  31.973  32.043    7.328    2.040  -0.696  H46  WUA  102  
WUA  H47  H47  H  0  1  N  N  N  28.201  31.075  30.592    7.153    0.337  -1.184  H47  WUA  103  
WUA  H48  H48  H  0  1  N  N  N  36.293  25.557  38.011   -8.903   -3.017   0.265  H48  WUA  104  
WUA  H49  H49  H  0  1  N  N  N  34.948  24.882  38.992   -7.139   -2.827   0.410  H49  WUA  105  
WUA  H50  H50  H  0  1  N  N  N  28.286  29.608  36.396   -6.134  -12.741   1.171  H50  WUA  106  
WUA  H51  H51  H  0  1  N  N  N  27.403  28.425  35.373   -7.898  -12.931   1.026  H51  WUA  107  
WUA  H52  H52  H  0  1  N  N  N  36.990  22.441  33.645   -8.463    1.679   0.757  H52  WUA  108  
WUA  H53  H53  H  0  1  N  N  N  34.898  22.858  37.682   -7.074   -1.731  -1.813  H53  WUA  109  
WUA  H54  H54  H  0  1  N  N  N  36.616  23.172  38.102   -8.838   -1.921  -1.958  H54  WUA  110  
WUA  H55  H55  H  0  1  N  N  N  35.191  15.552  27.908   -9.903    9.862  -0.808  H55  WUA  111  
WUA  H56  H56  H  0  1  N  N  N  34.992  15.961  26.170  -10.818    8.461  -1.416  H56  WUA  112  
WUA  H57  H57  H  0  1  N  N  N  35.661  14.363  26.646   -9.756    8.284   0.002  H57  WUA  113  
WUA  H58  H58  H  0  1  N  N  N  37.431  15.364  28.843   -8.952   10.185  -2.987  H58  WUA  114  
WUA  H59  H59  H  0  1  N  N  N  37.826  14.180  27.551   -8.099    8.847  -3.793  H59  WUA  115  
WUA  H60  H60  H  0  1  N  N  N  38.854  15.635  27.781   -9.867    8.784  -3.594  H60  WUA  116  
WUA  H61  H61  H  0  1  N  N  N  38.545  16.236  25.485   -9.590    6.680  -2.649  H61  WUA  117  
WUA  H62  H62  H  0  1  N  N  N  37.557  14.750  25.276   -7.812    6.702  -2.559  H62  WUA  118  
WUA  H63  H63  H  0  1  N  N  N  36.888  16.348  24.801   -8.775    6.477  -1.079  H63  WUA  119  
WUA  H64  H64  H  0  1  N  N  N  28.444  29.548  33.346   -7.581  -14.314  -1.008  H64  WUA  120  
WUA  H65  H65  H  0  1  N  N  N  29.061  30.821  34.454   -5.818  -14.124  -0.863  H65  WUA  121  
WUA  H66  H66  H  0  1  N  N  N  20.007  33.530  32.728   23.469   -0.126   1.063  H66  WUA  122  
WUA  H67  H67  H  0  1  N  N  N  18.376  32.971  32.225   23.294   -1.829   0.575  H67  WUA  123  
WUA  H68  H68  H  0  1  N  N  N  25.911  33.559  28.950   12.125   -0.148  -1.277  H68  WUA  124  
WUA  H69  H69  H  0  1  N  N  N  26.946  34.541  27.859   12.301    1.554  -0.788  H69  WUA  125  
WUA  H70  H70  H  0  1  N  N  N  37.002  17.017  29.315   -8.285    8.514   0.747  H70  WUA  126  
WUA  H71  H71  H  0  1  N  N  N  38.497  17.735  28.627   -6.516    8.693   0.681  H71  WUA  127  
WUA  H72  H72  H  0  1  N  N  N  35.111  19.698  32.751   -7.396    3.204   2.494  H72  WUA  128  
WUA  H73  H73  H  0  1  N  N  N  36.668  20.452  33.233   -5.654    3.551   2.373  H73  WUA  129  
WUA  H74  H74  H  0  1  N  N  N  34.829  21.964  35.546   -6.531    0.388  -1.308  H74  WUA  130  
WUA  H75  H75  H  0  1  N  N  N  36.829  24.267  35.690   -9.053   -0.406   0.183  H75  WUA  131  
WUA  H76  H76  H  0  1  N  N  N  26.369  30.655  35.143   -5.883  -15.219   1.361  H76  WUA  132  
WUA  H77  H77  H  0  1  N  N  N  26.345  30.399  33.365   -7.646  -15.409   1.216  H77  WUA  133  
WUA  H78  H78  H  0  1  N  N  N  19.081  31.901  34.333   24.557   -1.361  -1.508  H78  WUA  134  
WUA  H79  H79  H  0  1  N  N  N  18.913  30.693  33.014   24.732    0.342  -1.019  H79  WUA  135  
WUA  H80  H80  H  0  1  N  N  N  20.544  31.252  33.517   25.519   -0.942  -0.070  H80  WUA  136  
WUA  H81  H81  H  0  1  N  N  N  26.200  32.807  33.929   -7.330  -16.792  -0.818  H81  WUA  137  
WUA  H82  H82  H  0  1  N  N  N  27.748  32.688  34.833   -5.566  -16.603  -0.673  H82  WUA  138  
WUA  H83  H83  H  0  1  N  N  N  27.724  32.433  33.055   -6.471  -17.496   0.573  H83  WUA  139  
WUA  H84  H84  H  0  1  N  N  N  30.507  31.082  29.698    5.891   -0.131   0.898  H84  WUA  140  
WUA  H85  H85  H  0  1  N  N  N  31.067  31.976  31.152    6.066    1.572   1.387  H85  WUA  141  
WUA  H86  H86  H  0  1  N  N  N  25.432  36.496  28.244   13.524    0.844   1.248  H86  WUA  142  
WUA  H87  H87  H  0  1  N  N  N  24.371  35.443  29.240   13.349   -0.859   0.759  H87  WUA  143  
WUA  H88  H88  H  0  1  N  N  N  29.914  29.990  32.457    4.842    2.282  -0.649  H88  WUA  144  
WUA  H89  H89  H  0  1  N  N  N  30.092  29.123  30.894    4.667    0.580  -1.138  H89  WUA  145  
WUA  H90  H90  H  0  1  N  N  N  25.096  34.385  26.541   14.787    1.312  -0.834  H90  WUA  146  
WUA  H91  H91  H  0  1  N  N  N  24.050  35.846  26.553   14.612   -0.391  -1.323  H91  WUA  147  
WUA  H92  H92  H  0  1  N  N  N  32.606  30.109  31.131    3.579    1.814   1.433  H92  WUA  148  
WUA  H93  H93  H  0  1  N  N  N  32.174  29.992  32.870    3.404    0.112   0.944  H93  WUA  149  
WUA  H94  H94  H  0  1  N  N  N  35.255  22.681  30.982   -5.235    2.414  -0.738  H94  WUA  150  
WUA  H95  H95  H  0  1  N  N  N  36.355  24.684  33.828   -6.975    2.989  -1.364  H95  WUA  151  
WUA  H96  H96  H  0  1  N  N  N  35.457  17.471  31.297   -9.245    5.668   1.757  H96  WUA  152  
#   #
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
WUA  C36  N    SING  N  N    1  
WUA  N    C34  SING  N  N    2  
WUA  N    C28  SING  N  N    3  
WUA  N    C35  SING  N  N    4  
WUA  C8   C10  SING  N  N    5  
WUA  C8   C6   SING  N  N    6  
WUA  C28  C40  SING  N  N    7  
WUA  C10  C12  SING  N  N    8  
WUA  C12  C14  SING  N  N    9  
WUA  C14  C16  SING  N  N   10  
WUA  C6   C4   SING  N  N   11  
WUA  C40  O    SING  N  N   12  
WUA  C4   C2   SING  N  N   13  
WUA  C16  C19  SING  N  N   14  
WUA  O    P    SING  N  N   15  
WUA  O5   P    DOUB  N  N   16  
WUA  C19  C27  SING  N  N   17  
WUA  C2   C    SING  N  N   18  
WUA  C1   C    SING  N  N   19  
WUA  C1   C3   SING  N  N   20  
WUA  P    O1   SING  N  N   21  
WUA  P    O4   SING  N  N   22  
WUA  O3   C38  DOUB  N  N   23  
WUA  C5   C3   SING  N  N   24  
WUA  C5   C7   SING  N  N   25  
WUA  C27  C39  SING  N  N   26  
WUA  O1   C41  SING  N  N   27  
WUA  C38  N1   SING  N  N   28  
WUA  C38  C26  SING  N  N   29  
WUA  C7   C9   SING  N  N   30  
WUA  N1   C29  SING  N  N   31  
WUA  C11  C9   SING  N  N   32  
WUA  C11  C13  SING  N  N   33  
WUA  C17  C26  SING  N  N   34  
WUA  C17  C15  SING  N  N   35  
WUA  C39  C45  SING  N  N   36  
WUA  C41  C29  SING  N  N   37  
WUA  C13  C15  SING  N  N   38  
WUA  C29  C32  SING  N  N   39  
WUA  O2   C32  SING  N  N   40  
WUA  C32  C42  SING  N  N   41  
WUA  C46  C44  SING  N  N   42  
WUA  C44  C37  SING  N  N   43  
WUA  C37  C31  SING  N  N   44  
WUA  C42  C43  DOUB  N  E   45  
WUA  C23  C25  SING  N  N   46  
WUA  C23  C21  SING  N  N   47  
WUA  C25  C31  SING  N  N   48  
WUA  C43  C33  SING  N  N   49  
WUA  C18  C21  SING  N  N   50  
WUA  C18  C20  SING  N  N   51  
WUA  C24  C22  SING  N  N   52  
WUA  C24  C30  SING  N  N   53  
WUA  C20  C22  SING  N  N   54  
WUA  C33  C30  SING  N  N   55  
WUA  C    H1   SING  N  N   56  
WUA  C    H2   SING  N  N   57  
WUA  C1   H3   SING  N  N   58  
WUA  C1   H4   SING  N  N   59  
WUA  C10  H5   SING  N  N   60  
WUA  C10  H6   SING  N  N   61  
WUA  C11  H7   SING  N  N   62  
WUA  C11  H8   SING  N  N   63  
WUA  C12  H9   SING  N  N   64  
WUA  C12  H10  SING  N  N   65  
WUA  C13  H11  SING  N  N   66  
WUA  C13  H12  SING  N  N   67  
WUA  C14  H13  SING  N  N   68  
WUA  C14  H14  SING  N  N   69  
WUA  C15  H15  SING  N  N   70  
WUA  C15  H16  SING  N  N   71  
WUA  C16  H17  SING  N  N   72  
WUA  C16  H18  SING  N  N   73  
WUA  C17  H19  SING  N  N   74  
WUA  C17  H20  SING  N  N   75  
WUA  C18  H21  SING  N  N   76  
WUA  C18  H22  SING  N  N   77  
WUA  C19  H23  SING  N  N   78  
WUA  C19  H24  SING  N  N   79  
WUA  C2   H25  SING  N  N   80  
WUA  C2   H26  SING  N  N   81  
WUA  C20  H27  SING  N  N   82  
WUA  C20  H28  SING  N  N   83  
WUA  C21  H29  SING  N  N   84  
WUA  C21  H30  SING  N  N   85  
WUA  C22  H31  SING  N  N   86  
WUA  C22  H32  SING  N  N   87  
WUA  C23  H33  SING  N  N   88  
WUA  C23  H34  SING  N  N   89  
WUA  C24  H35  SING  N  N   90  
WUA  C24  H36  SING  N  N   91  
WUA  C25  H37  SING  N  N   92  
WUA  C25  H38  SING  N  N   93  
WUA  C26  H39  SING  N  N   94  
WUA  C26  H40  SING  N  N   95  
WUA  C27  H41  SING  N  N   96  
WUA  C27  H42  SING  N  N   97  
WUA  C28  H43  SING  N  N   98  
WUA  C28  H44  SING  N  N   99  
WUA  C29  H45  SING  N  N  100  
WUA  C3   H46  SING  N  N  101  
WUA  C3   H47  SING  N  N  102  
WUA  C30  H48  SING  N  N  103  
WUA  C30  H49  SING  N  N  104  
WUA  C31  H50  SING  N  N  105  
WUA  C31  H51  SING  N  N  106  
WUA  C32  H52  SING  N  N  107  
WUA  C33  H53  SING  N  N  108  
WUA  C33  H54  SING  N  N  109  
WUA  C34  H55  SING  N  N  110  
WUA  C34  H56  SING  N  N  111  
WUA  C34  H57  SING  N  N  112  
WUA  C35  H58  SING  N  N  113  
WUA  C35  H59  SING  N  N  114  
WUA  C35  H60  SING  N  N  115  
WUA  C36  H61  SING  N  N  116  
WUA  C36  H62  SING  N  N  117  
WUA  C36  H63  SING  N  N  118  
WUA  C37  H64  SING  N  N  119  
WUA  C37  H65  SING  N  N  120  
WUA  C39  H66  SING  N  N  121  
WUA  C39  H67  SING  N  N  122  
WUA  C4   H68  SING  N  N  123  
WUA  C4   H69  SING  N  N  124  
WUA  C40  H70  SING  N  N  125  
WUA  C40  H71  SING  N  N  126  
WUA  C41  H72  SING  N  N  127  
WUA  C41  H73  SING  N  N  128  
WUA  C42  H74  SING  N  N  129  
WUA  C43  H75  SING  N  N  130  
WUA  C44  H76  SING  N  N  131  
WUA  C44  H77  SING  N  N  132  
WUA  C45  H78  SING  N  N  133  
WUA  C45  H79  SING  N  N  134  
WUA  C45  H80  SING  N  N  135  
WUA  C46  H81  SING  N  N  136  
WUA  C46  H82  SING  N  N  137  
WUA  C46  H83  SING  N  N  138  
WUA  C5   H84  SING  N  N  139  
WUA  C5   H85  SING  N  N  140  
WUA  C6   H86  SING  N  N  141  
WUA  C6   H87  SING  N  N  142  
WUA  C7   H88  SING  N  N  143  
WUA  C7   H89  SING  N  N  144  
WUA  C8   H90  SING  N  N  145  
WUA  C8   H91  SING  N  N  146  
WUA  C9   H92  SING  N  N  147  
WUA  C9   H93  SING  N  N  148  
WUA  N1   H94  SING  N  N  149  
WUA  O2   H95  SING  N  N  150  
WUA  O4   H96  SING  N  N  151  
#   #
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
WUA  SMILES            ACDLabs               12.01  "[N+](C)(CCOP(OCC(C(\C=C\CCCCCCCCCCCCC)O)NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)(O)=O)(C)C"  
WUA  InChI             InChI                 1.03   "InChI=1S/C47H95N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h38,40,45-46,50H,6-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/p+1/b40-38+/t45-,46-/m0/s1"  
WUA  InChIKey          InChI                 1.03   QEDPUVGSSDPBMD-ZVBYXNGSSA-O  
WUA  SMILES_CANONICAL  CACTVS                3.385  "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[P](O)(=O)OCC[N+](C)(C)C)[C@@H](O)\C=C\CCCCCCCCCCCCC"  
WUA  SMILES            CACTVS                3.385  "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[P](O)(=O)OCC[N+](C)(C)C)[CH](O)C=CCCCCCCCCCCCCC"  
WUA  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](/C=C/CCCCCCCCCCCCC)O"  
WUA  SMILES            "OpenEye OEToolkits"  2.0.7  "CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(C=CCCCCCCCCCCCCC)O"  
#   #
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
WUA  "SYSTEMATIC NAME"  ACDLabs               12.01  "(4R,7S)-4-hydroxy-7-[(1S,2E)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-4,9-dioxo-3,5-dioxa-8-aza-4lambda~5~-phosphadotriacontan-1-aminium"  
WUA  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "trimethyl-[2-[oxidanyl-[(~{E},2~{S},3~{S})-3-oxidanyl-2-(tetracosanoylamino)octadec-4-enoxy]phosphoryl]oxyethyl]azanium"  
#   #
loop_
_pdbx_chem_comp_synonyms.ordinal
_pdbx_chem_comp_synonyms.comp_id
_pdbx_chem_comp_synonyms.name
_pdbx_chem_comp_synonyms.provenance
_pdbx_chem_comp_synonyms.type
1  WUA  N-lignoceroylsphingosine-1-phosphocholine    AUTHOR  ?  
2  WUA  "C24 Sphingomyelin"                          AUTHOR  ?  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
WUA  "Create component"  2020-11-13  RCSB  
WUA  "Modify synonyms"   2020-11-20  RCSB  
WUA  "Initial release"   2021-05-05  RCSB  
##
