data_A1D5Q
# 
_chem_comp.id                                    A1D5Q 
_chem_comp.name                                  "[(2~{R})-1-hexadecanoyloxy-3-[oxidanyl-[(2~{S},3~{R},5~{R},6~{S})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] (~{Z})-octadec-9-enoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C43 H81 O13 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-30 
_chem_comp.pdbx_modified_date                    2024-11-29 
_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                        837.069 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D5Q 
_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        8XXU 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1D5Q C10  C1  C 0 1 N N N N N N 114.183 136.410 109.198 10.385  -3.938  -1.172 C10  A1D5Q 1   
A1D5Q C13  C2  C 0 1 N N N N N N 111.599 136.088 112.204 7.098   -1.944  -0.959 C13  A1D5Q 2   
A1D5Q C15  C3  C 0 1 N N N N N N 110.408 137.035 114.314 4.989   -0.678  -1.396 C15  A1D5Q 3   
A1D5Q C17  C4  C 0 1 N N N N N N 111.067 138.492 116.415 2.880   0.588   -1.834 C17  A1D5Q 4   
A1D5Q C21  C5  C 0 1 N N N N N N 113.934 137.778 114.822 0.020   2.280   -3.651 C21  A1D5Q 5   
A1D5Q C22  C6  C 0 1 N N R N N N 115.258 138.248 114.220 -1.187  3.022   -3.074 C22  A1D5Q 6   
A1D5Q C03  C7  C 0 1 N N N N N N 120.029 134.562 102.713 17.642  -8.276  1.229  C03  A1D5Q 7   
A1D5Q C04  C8  C 0 1 N N N N N N 119.639 134.667 104.215 16.712  -7.737  0.141  C04  A1D5Q 8   
A1D5Q C05  C9  C 0 1 N N N N N N 118.147 134.374 104.535 15.533  -7.010  0.792  C05  A1D5Q 9   
A1D5Q C06  C10 C 0 1 N N N N N N 117.538 135.220 105.692 14.603  -6.470  -0.297 C06  A1D5Q 10  
A1D5Q C07  C11 C 0 1 N N N N N N 116.305 134.556 106.383 13.424  -5.743  0.354  C07  A1D5Q 11  
A1D5Q C08  C12 C 0 1 N N N N N N 115.317 135.534 107.093 12.494  -5.204  -0.734 C08  A1D5Q 12  
A1D5Q C09  C13 C 0 1 N N N N N N 114.982 135.236 108.573 11.316  -4.477  -0.083 C09  A1D5Q 13  
A1D5Q C11  C14 C 0 1 N N N N N N 113.636 136.114 110.621 9.207   -3.211  -0.521 C11  A1D5Q 14  
A1D5Q C12  C15 C 0 1 N N N N N N 112.112 136.376 110.762 8.276   -2.671  -1.609 C12  A1D5Q 15  
A1D5Q C14  C16 C 0 1 N N N N N N 110.746 137.246 112.802 6.167   -1.405  -2.047 C14  A1D5Q 16  
A1D5Q C16  C17 C 0 1 N N N N N N 110.183 138.349 115.135 4.058   -0.139  -2.484 C16  A1D5Q 17  
A1D5Q C18  C18 C 0 1 N N N N N N 112.460 139.129 116.130 1.964   1.120   -2.906 C18  A1D5Q 18  
A1D5Q O19  O1  O 0 1 N N N N N N 112.533 140.290 115.947 2.226   0.936   -4.071 O19  A1D5Q 19  
A1D5Q O20  O2  O 0 1 N N N N N N 113.659 138.362 116.096 0.856   1.797   -2.566 O20  A1D5Q 20  
A1D5Q C23  C19 C 0 1 N N N N N N 115.001 139.425 113.246 -0.703  4.131   -2.137 C23  A1D5Q 21  
A1D5Q O24  O3  O 0 1 N N N N N N 116.229 140.082 112.924 0.153   3.571   -1.139 O24  A1D5Q 22  
A1D5Q P25  P1  P 0 1 N N N N N N 116.462 141.743 112.883 0.845   4.453   0.017  P25  A1D5Q 23  
A1D5Q O26  O4  O 0 1 N N N N N N 115.146 142.484 112.812 -0.292  5.062   0.981  O26  A1D5Q 24  
A1D5Q O27  O5  O 0 1 N N N N N N 117.254 142.065 111.640 1.613   5.558   -0.599 O27  A1D5Q 25  
A1D5Q O28  O6  O 0 1 N N N N N N 117.334 142.234 114.201 1.838   3.524   0.879  O28  A1D5Q 26  
A1D5Q C29  C20 C 0 1 N N N N N N 117.278 141.515 115.422 2.681   4.035   1.913  C29  A1D5Q 27  
A1D5Q C30  C21 C 0 1 N N S N N N 118.486 141.984 116.232 2.328   3.358   3.239  C30  A1D5Q 28  
A1D5Q O31  O7  O 0 1 N N N N N N 119.565 142.039 115.342 2.522   1.947   3.121  O31  A1D5Q 29  
A1D5Q C32  C22 C 0 1 N N R N N N 118.315 143.367 116.870 3.230   3.906   4.347  C32  A1D5Q 30  
A1D5Q O33  O8  O 0 1 N N N N N N 119.390 143.587 117.754 3.036   5.316   4.466  O33  A1D5Q 31  
A1D5Q C34  C23 C 0 1 N N N N N N 117.005 143.469 117.655 4.693   3.619   4.002  C34  A1D5Q 32  
A1D5Q O35  O9  O 0 1 N N N N N N 116.827 144.798 118.098 4.887   2.209   3.883  O35  A1D5Q 33  
A1D5Q C36  C24 C 0 1 N N R N N N 115.790 143.087 116.804 5.045   4.296   2.676  C36  A1D5Q 34  
A1D5Q O37  O10 O 0 1 N N N N N N 115.589 144.064 115.813 6.412   4.029   2.353  O37  A1D5Q 35  
A1D5Q C38  C25 C 0 1 N N S N N N 115.925 141.713 116.133 4.143   3.749   1.568  C38  A1D5Q 36  
A1D5Q O39  O11 O 0 1 N N N N N N 115.765 140.718 117.111 4.473   4.381   0.330  O39  A1D5Q 37  
A1D5Q O40  O12 O 0 1 N N N N N N 115.773 137.113 113.563 -2.019  2.091   -2.332 O40  A1D5Q 38  
A1D5Q C41  C26 C 0 1 N N N N N N 117.060 137.152 112.961 -3.335  2.350   -2.291 C41  A1D5Q 39  
A1D5Q O42  O13 O 0 1 N N N N N N 117.949 137.778 113.420 -3.778  3.322   -2.855 O42  A1D5Q 40  
A1D5Q C43  C27 C 0 1 N N N N N N 117.319 136.336 111.677 -4.261  1.428   -1.540 C43  A1D5Q 41  
A1D5Q C44  C28 C 0 1 N N N N N N 116.952 134.832 111.856 -5.696  1.947   -1.649 C44  A1D5Q 42  
A1D5Q C45  C29 C 0 1 N N N N N N 117.691 134.153 113.038 -6.636  1.011   -0.887 C45  A1D5Q 43  
A1D5Q C46  C30 C 0 1 N N N N N N 117.543 132.608 112.983 -8.072  1.530   -0.996 C46  A1D5Q 44  
A1D5Q C47  C31 C 0 1 N N N N N N 118.815 131.921 112.429 -9.012  0.593   -0.234 C47  A1D5Q 45  
A1D5Q C48  C32 C 0 1 N N N N N N 118.703 130.383 112.455 -10.447 1.112   -0.343 C48  A1D5Q 46  
A1D5Q C49  C33 C 0 1 N N N N N N 119.586 129.727 111.362 -11.387 0.176   0.419  C49  A1D5Q 47  
A1D5Q C50  C34 C 0 1 N N N N N N 121.063 130.197 111.487 -12.801 0.687   0.311  C50  A1D5Q 48  
A1D5Q C51  C35 C 0 1 N N N N N N 121.763 130.780 110.482 -13.756 -0.110  -0.098 C51  A1D5Q 49  
A1D5Q C52  C36 C 0 1 N N N N N N 121.422 131.192 109.018 -13.479 -1.578  -0.298 C52  A1D5Q 50  
A1D5Q C53  C37 C 0 1 N N N N N N 122.660 131.145 108.066 -14.495 -2.402  0.495  C53  A1D5Q 51  
A1D5Q C54  C38 C 0 1 N N N N N N 122.242 130.917 106.596 -14.213 -3.892  0.291  C54  A1D5Q 52  
A1D5Q C55  C39 C 0 1 N N N N N N 123.345 131.325 105.591 -15.230 -4.716  1.084  C55  A1D5Q 53  
A1D5Q C56  C40 C 0 1 N N N N N N 123.214 130.609 104.221 -14.948 -6.206  0.881  C56  A1D5Q 54  
A1D5Q C57  C41 C 0 1 N N N N N N 124.119 129.351 104.121 -15.964 -7.030  1.674  C57  A1D5Q 55  
A1D5Q C58  C42 C 0 1 N N N N N N 123.959 128.567 102.788 -15.683 -8.520  1.471  C58  A1D5Q 56  
A1D5Q C59  C43 C 0 1 N N N N N N 124.918 129.049 101.673 -16.699 -9.344  2.264  C59  A1D5Q 57  
A1D5Q H101 H1  H 0 0 N N N N N N 114.845 137.286 109.257 10.934  -3.243  -1.808 H101 A1D5Q 58  
A1D5Q H2   H2  H 0 1 N N N N N N 113.331 136.638 108.540 10.013  -4.766  -1.775 H2   A1D5Q 59  
A1D5Q H132 H3  H 0 0 N N N N N N 110.982 135.178 112.179 6.549   -2.639  -0.323 H132 A1D5Q 60  
A1D5Q H131 H4  H 0 0 N N N N N N 112.469 135.923 112.857 7.470   -1.116  -0.356 H131 A1D5Q 61  
A1D5Q H152 H5  H 0 0 N N N N N N 109.490 136.433 114.377 4.440   -1.372  -0.760 H152 A1D5Q 62  
A1D5Q H151 H6  H 0 0 N N N N N N 111.240 136.484 114.775 5.361   0.150   -0.793 H151 A1D5Q 63  
A1D5Q H171 H7  H 0 0 N N N N N N 110.534 139.126 117.139 2.331   -0.106  -1.198 H171 A1D5Q 64  
A1D5Q H172 H8  H 0 0 N N N N N N 111.221 137.492 116.847 3.252   1.417   -1.231 H172 A1D5Q 65  
A1D5Q H212 H9  H 0 0 N N N N N N 113.121 138.046 114.131 -0.325  1.435   -4.247 H212 A1D5Q 66  
A1D5Q H211 H10 H 0 0 N N N N N N 113.971 136.685 114.939 0.596   2.957   -4.280 H211 A1D5Q 67  
A1D5Q H221 H11 H 0 0 N N N N N N 115.930 138.583 115.024 -1.767  3.460   -3.886 H221 A1D5Q 68  
A1D5Q H031 H12 H 0 0 N N N N N N 121.099 134.786 102.595 17.093  -8.971  1.865  H031 A1D5Q 69  
A1D5Q H013 H13 H 0 0 N N N N N N 119.826 133.543 102.352 18.482  -8.794  0.766  H013 A1D5Q 70  
A1D5Q H032 H14 H 0 0 N N N N N N 119.437 135.282 102.129 18.014  -7.448  1.832  H032 A1D5Q 71  
A1D5Q H042 H15 H 0 0 N N N N N N 120.255 133.949 104.777 17.261  -7.042  -0.495 H042 A1D5Q 72  
A1D5Q H041 H16 H 0 0 N N N N N N 119.865 135.689 104.554 16.339  -8.565  -0.462 H041 A1D5Q 73  
A1D5Q H052 H17 H 0 0 N N N N N N 117.559 134.568 103.626 14.984  -7.704  1.428  H052 A1D5Q 74  
A1D5Q H051 H18 H 0 0 N N N N N N 118.060 133.312 104.808 15.905  -6.182  1.395  H051 A1D5Q 75  
A1D5Q H062 H19 H 0 0 N N N N N N 118.317 135.378 106.452 15.152  -5.776  -0.933 H062 A1D5Q 76  
A1D5Q H061 H20 H 0 0 N N N N N N 117.223 136.191 105.282 14.231  -7.299  -0.900 H061 A1D5Q 77  
A1D5Q H072 H21 H 0 0 N N N N N N 115.742 134.007 105.614 12.875  -6.438  0.990  H072 A1D5Q 78  
A1D5Q H071 H22 H 0 0 N N N N N N 116.681 133.849 107.137 13.797  -4.915  0.957  H071 A1D5Q 79  
A1D5Q H082 H23 H 0 0 N N N N N N 115.756 136.541 107.048 13.043  -4.510  -1.370 H082 A1D5Q 80  
A1D5Q H081 H24 H 0 0 N N N N N N 114.373 135.520 106.529 12.122  -6.032  -1.337 H081 A1D5Q 81  
A1D5Q H091 H25 H 0 0 N N N N N N 114.379 134.318 108.630 11.688  -3.649  0.520  H091 A1D5Q 82  
A1D5Q H1   H26 H 0 1 N N N N N N 115.917 135.096 109.134 10.767  -5.172  0.553  H1   A1D5Q 83  
A1D5Q H111 H27 H 0 0 N N N N N N 113.832 135.058 110.857 8.658   -3.905  0.115  H111 A1D5Q 84  
A1D5Q H112 H28 H 0 0 N N N N N N 114.168 136.755 111.339 9.579   -2.382  0.082  H112 A1D5Q 85  
A1D5Q H122 H29 H 0 0 N N N N N N 111.909 137.429 110.517 7.904   -3.500  -2.212 H122 A1D5Q 86  
A1D5Q H121 H30 H 0 0 N N N N N N 111.574 135.725 110.057 8.825   -1.977  -2.245 H121 A1D5Q 87  
A1D5Q H142 H31 H 0 0 N N N N N N 111.307 138.186 112.696 6.716   -0.711  -2.683 H142 A1D5Q 88  
A1D5Q H141 H32 H 0 0 N N N N N N 109.804 137.315 112.238 5.795   -2.233  -2.650 H141 A1D5Q 89  
A1D5Q H161 H33 H 0 0 N N N N N N 110.397 139.203 114.476 4.608   0.556   -3.120 H161 A1D5Q 90  
A1D5Q H162 H34 H 0 0 N N N N N N 109.128 138.381 115.445 3.686   -0.967  -3.087 H162 A1D5Q 91  
A1D5Q H232 H35 H 0 0 N N N N N N 114.318 140.145 113.720 -0.153  4.877   -2.711 H232 A1D5Q 92  
A1D5Q H231 H36 H 0 0 N N N N N N 114.544 139.039 112.323 -1.561  4.602   -1.658 H231 A1D5Q 93  
A1D5Q H3   H37 H 0 1 N N N N N N 115.108 142.986 112.006 -0.835  4.393   1.419  H3   A1D5Q 94  
A1D5Q H291 H38 H 0 0 N N N N N N 117.399 140.440 115.221 2.532   5.111   2.004  H291 A1D5Q 95  
A1D5Q H301 H39 H 0 0 N N N N N N 118.682 141.251 117.029 1.286   3.562   3.485  H301 A1D5Q 96  
A1D5Q H311 H40 H 0 0 N N N N N N 120.343 142.328 115.804 2.317   1.453   3.926  H311 A1D5Q 97  
A1D5Q H321 H41 H 0 0 N N N N N N 118.311 144.126 116.074 2.978   3.423   5.292  H321 A1D5Q 98  
A1D5Q H331 H42 H 0 0 N N N N N N 119.298 144.442 118.158 3.577   5.732   5.151  H331 A1D5Q 99  
A1D5Q H341 H43 H 0 0 N N N N N N 117.058 142.786 118.516 5.335   4.010   4.791  H341 A1D5Q 100 
A1D5Q H351 H44 H 0 0 N N N N N N 117.571 145.057 118.629 5.794   1.954   3.665  H351 A1D5Q 101 
A1D5Q H361 H45 H 0 0 N N N N N N 114.913 143.052 117.467 4.897   5.372   2.767  H361 A1D5Q 102 
A1D5Q H371 H46 H 0 0 N N N N N N 115.505 144.917 116.222 7.042   4.349   3.014  H371 A1D5Q 103 
A1D5Q H381 H47 H 0 0 N N N N N N 115.130 141.624 115.378 4.292   2.673   1.477  H381 A1D5Q 104 
A1D5Q H391 H48 H 0 0 N N N N N N 114.932 140.837 117.551 5.387   4.242   0.048  H391 A1D5Q 105 
A1D5Q H431 H49 H 0 0 N N N N N N 118.385 136.413 111.417 -4.203  0.427   -1.968 H431 A1D5Q 106 
A1D5Q H432 H50 H 0 0 N N N N N N 116.711 136.755 110.861 -3.967  1.392   -0.491 H432 A1D5Q 107 
A1D5Q H441 H51 H 0 0 N N N N N N 115.869 134.756 112.033 -5.754  2.947   -1.221 H441 A1D5Q 108 
A1D5Q H442 H52 H 0 0 N N N N N N 117.211 134.298 110.930 -5.991  1.983   -2.698 H442 A1D5Q 109 
A1D5Q H452 H53 H 0 0 N N N N N N 118.759 134.413 112.990 -6.578  0.010   -1.316 H452 A1D5Q 110 
A1D5Q H451 H54 H 0 0 N N N N N N 117.267 134.520 113.984 -6.342  0.975   0.162  H451 A1D5Q 111 
A1D5Q H461 H55 H 0 0 N N N N N N 116.692 132.356 112.333 -8.130  2.530   -0.568 H461 A1D5Q 112 
A1D5Q H462 H56 H 0 0 N N N N N N 117.352 132.234 113.999 -8.366  1.566   -2.045 H462 A1D5Q 113 
A1D5Q H471 H57 H 0 0 N N N N N N 119.677 132.224 113.042 -8.954  -0.407  -0.663 H471 A1D5Q 114 
A1D5Q H472 H58 H 0 0 N N N N N N 118.970 132.248 111.390 -8.717  0.557   0.814  H472 A1D5Q 115 
A1D5Q H481 H59 H 0 0 N N N N N N 117.654 130.099 112.285 -10.505 2.113   0.085  H481 A1D5Q 116 
A1D5Q H482 H60 H 0 0 N N N N N N 119.026 130.018 113.441 -10.741 1.148   -1.392 H482 A1D5Q 117 
A1D5Q H492 H61 H 0 0 N N N N N N 119.201 130.009 110.371 -11.329 -0.825  -0.010 H492 A1D5Q 118 
A1D5Q H491 H62 H 0 0 N N N N N N 119.545 128.633 111.474 -11.092 0.140   1.467  H491 A1D5Q 119 
A1D5Q H501 H63 H 0 0 N N N N N N 121.563 130.050 112.433 -13.026 1.711   0.571  H501 A1D5Q 120 
A1D5Q H511 H64 H 0 0 N N N N N N 122.782 131.009 110.757 -14.743 0.284   -0.292 H511 A1D5Q 121 
A1D5Q H521 H65 H 0 0 N N N N N N 121.025 132.218 109.026 -13.560 -1.822  -1.357 H521 A1D5Q 122 
A1D5Q H522 H66 H 0 0 N N N N N N 120.655 130.505 108.630 -12.472 -1.808  0.051  H522 A1D5Q 123 
A1D5Q H532 H67 H 0 0 N N N N N N 123.320 130.323 108.380 -14.413 -2.158  1.554  H532 A1D5Q 124 
A1D5Q H531 H68 H 0 0 N N N N N N 123.202 132.099 108.139 -15.501 -2.171  0.145  H531 A1D5Q 125 
A1D5Q H542 H69 H 0 0 N N N N N N 121.341 131.513 106.390 -14.295 -4.136  -0.768 H542 A1D5Q 126 
A1D5Q H541 H70 H 0 0 N N N N N N 122.016 129.850 106.456 -13.207 -4.122  0.641  H541 A1D5Q 127 
A1D5Q H551 H71 H 0 0 N N N N N N 124.324 131.074 106.025 -15.148 -4.472  2.144  H551 A1D5Q 128 
A1D5Q H552 H72 H 0 0 N N N N N N 123.284 132.411 105.426 -16.236 -4.485  0.735  H552 A1D5Q 129 
A1D5Q H561 H73 H 0 0 N N N N N N 123.499 131.313 103.426 -15.030 -6.450  -0.178 H561 A1D5Q 130 
A1D5Q H562 H74 H 0 0 N N N N N N 122.167 130.303 104.081 -13.941 -6.436  1.230  H562 A1D5Q 131 
A1D5Q H571 H75 H 0 0 N N N N N N 123.868 128.676 104.953 -15.883 -6.786  2.733  H571 A1D5Q 132 
A1D5Q H572 H76 H 0 0 N N N N N N 125.168 129.670 104.212 -16.971 -6.799  1.325  H572 A1D5Q 133 
A1D5Q H581 H77 H 0 0 N N N N N N 122.924 128.688 102.434 -15.764 -8.764  0.412  H581 A1D5Q 134 
A1D5Q H582 H78 H 0 0 N N N N N N 124.158 127.503 102.983 -14.676 -8.750  1.820  H582 A1D5Q 135 
A1D5Q H591 H79 H 0 0 N N N N N N 124.751 128.454 100.763 -16.617 -9.100  3.323  H591 A1D5Q 136 
A1D5Q H592 H80 H 0 0 N N N N N N 124.725 130.110 101.457 -17.705 -9.113  1.914  H592 A1D5Q 137 
A1D5Q H593 H81 H 0 0 N N N N N N 125.959 128.926 102.006 -16.498 -10.406 2.119  H593 A1D5Q 138 
# 
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 
A1D5Q C59 C58  SING N N 1   
A1D5Q C03 C04  SING N N 2   
A1D5Q C58 C57  SING N N 3   
A1D5Q C57 C56  SING N N 4   
A1D5Q C04 C05  SING N N 5   
A1D5Q C56 C55  SING N N 6   
A1D5Q C05 C06  SING N N 7   
A1D5Q C55 C54  SING N N 8   
A1D5Q C06 C07  SING N N 9   
A1D5Q C07 C08  SING N N 10  
A1D5Q C54 C53  SING N N 11  
A1D5Q C08 C09  SING N N 12  
A1D5Q C53 C52  SING N N 13  
A1D5Q C09 C10  SING N N 14  
A1D5Q C52 C51  SING N N 15  
A1D5Q C10 C11  SING N N 16  
A1D5Q C51 C50  DOUB N Z 17  
A1D5Q C11 C12  SING N N 18  
A1D5Q C12 C13  SING N N 19  
A1D5Q C49 C50  SING N N 20  
A1D5Q C49 C48  SING N N 21  
A1D5Q O27 P25  DOUB N N 22  
A1D5Q C43 C44  SING N N 23  
A1D5Q C43 C41  SING N N 24  
A1D5Q C44 C45  SING N N 25  
A1D5Q C13 C14  SING N N 26  
A1D5Q C47 C48  SING N N 27  
A1D5Q C47 C46  SING N N 28  
A1D5Q C14 C15  SING N N 29  
A1D5Q O26 P25  SING N N 30  
A1D5Q P25 O24  SING N N 31  
A1D5Q P25 O28  SING N N 32  
A1D5Q O24 C23  SING N N 33  
A1D5Q C41 O42  DOUB N N 34  
A1D5Q C41 O40  SING N N 35  
A1D5Q C46 C45  SING N N 36  
A1D5Q C23 C22  SING N N 37  
A1D5Q O40 C22  SING N N 38  
A1D5Q O28 C29  SING N N 39  
A1D5Q C22 C21  SING N N 40  
A1D5Q C15 C16  SING N N 41  
A1D5Q C21 O20  SING N N 42  
A1D5Q C16 C17  SING N N 43  
A1D5Q O31 C30  SING N N 44  
A1D5Q C29 C38  SING N N 45  
A1D5Q C29 C30  SING N N 46  
A1D5Q O37 C36  SING N N 47  
A1D5Q O19 C18  DOUB N N 48  
A1D5Q O20 C18  SING N N 49  
A1D5Q C18 C17  SING N N 50  
A1D5Q C38 C36  SING N N 51  
A1D5Q C38 O39  SING N N 52  
A1D5Q C30 C32  SING N N 53  
A1D5Q C36 C34  SING N N 54  
A1D5Q C32 C34  SING N N 55  
A1D5Q C32 O33  SING N N 56  
A1D5Q C34 O35  SING N N 57  
A1D5Q C10 H101 SING N N 58  
A1D5Q C10 H2   SING N N 59  
A1D5Q C13 H132 SING N N 60  
A1D5Q C13 H131 SING N N 61  
A1D5Q C15 H152 SING N N 62  
A1D5Q C15 H151 SING N N 63  
A1D5Q C17 H171 SING N N 64  
A1D5Q C17 H172 SING N N 65  
A1D5Q C21 H212 SING N N 66  
A1D5Q C21 H211 SING N N 67  
A1D5Q C22 H221 SING N N 68  
A1D5Q C03 H031 SING N N 69  
A1D5Q C03 H013 SING N N 70  
A1D5Q C03 H032 SING N N 71  
A1D5Q C04 H042 SING N N 72  
A1D5Q C04 H041 SING N N 73  
A1D5Q C05 H052 SING N N 74  
A1D5Q C05 H051 SING N N 75  
A1D5Q C06 H062 SING N N 76  
A1D5Q C06 H061 SING N N 77  
A1D5Q C07 H072 SING N N 78  
A1D5Q C07 H071 SING N N 79  
A1D5Q C08 H082 SING N N 80  
A1D5Q C08 H081 SING N N 81  
A1D5Q C09 H091 SING N N 82  
A1D5Q C09 H1   SING N N 83  
A1D5Q C11 H111 SING N N 84  
A1D5Q C11 H112 SING N N 85  
A1D5Q C12 H122 SING N N 86  
A1D5Q C12 H121 SING N N 87  
A1D5Q C14 H142 SING N N 88  
A1D5Q C14 H141 SING N N 89  
A1D5Q C16 H161 SING N N 90  
A1D5Q C16 H162 SING N N 91  
A1D5Q C23 H232 SING N N 92  
A1D5Q C23 H231 SING N N 93  
A1D5Q O26 H3   SING N N 94  
A1D5Q C29 H291 SING N N 95  
A1D5Q C30 H301 SING N N 96  
A1D5Q O31 H311 SING N N 97  
A1D5Q C32 H321 SING N N 98  
A1D5Q O33 H331 SING N N 99  
A1D5Q C34 H341 SING N N 100 
A1D5Q O35 H351 SING N N 101 
A1D5Q C36 H361 SING N N 102 
A1D5Q O37 H371 SING N N 103 
A1D5Q C38 H381 SING N N 104 
A1D5Q O39 H391 SING N N 105 
A1D5Q C43 H431 SING N N 106 
A1D5Q C43 H432 SING N N 107 
A1D5Q C44 H441 SING N N 108 
A1D5Q C44 H442 SING N N 109 
A1D5Q C45 H452 SING N N 110 
A1D5Q C45 H451 SING N N 111 
A1D5Q C46 H461 SING N N 112 
A1D5Q C46 H462 SING N N 113 
A1D5Q C47 H471 SING N N 114 
A1D5Q C47 H472 SING N N 115 
A1D5Q C48 H481 SING N N 116 
A1D5Q C48 H482 SING N N 117 
A1D5Q C49 H492 SING N N 118 
A1D5Q C49 H491 SING N N 119 
A1D5Q C50 H501 SING N N 120 
A1D5Q C51 H511 SING N N 121 
A1D5Q C52 H521 SING N N 122 
A1D5Q C52 H522 SING N N 123 
A1D5Q C53 H532 SING N N 124 
A1D5Q C53 H531 SING N N 125 
A1D5Q C54 H542 SING N N 126 
A1D5Q C54 H541 SING N N 127 
A1D5Q C55 H551 SING N N 128 
A1D5Q C55 H552 SING N N 129 
A1D5Q C56 H561 SING N N 130 
A1D5Q C56 H562 SING N N 131 
A1D5Q C57 H571 SING N N 132 
A1D5Q C57 H572 SING N N 133 
A1D5Q C58 H581 SING N N 134 
A1D5Q C58 H582 SING N N 135 
A1D5Q C59 H591 SING N N 136 
A1D5Q C59 H592 SING N N 137 
A1D5Q C59 H593 SING N N 138 
# 
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 
A1D5Q InChI            InChI                1.06  "InChI=1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38-43,46-50H,3-16,19-34H2,1-2H3,(H,51,52)/b18-17-/t35-,38-,39-,40-,41+,42+,43+/m1/s1" 
A1D5Q InChIKey         InChI                1.06  PDLAMJKMOKWLAJ-NVPRYMSESA-N                                                                                                                                                                                                                                                                
A1D5Q SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC"                                                                                                                                                                    
A1D5Q SMILES           CACTVS               3.385 "CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCCCCC=CCCCCCCCC"                                                                                                                                                                                 
A1D5Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@H]([C@@H](C([C@H]([C@@H]1O)O)O)O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC"                                                                                                                                                                                
A1D5Q SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCC=CCCCCCCCC"                                                                                                                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1D5Q 
_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        "[(2~{R})-1-hexadecanoyloxy-3-[oxidanyl-[(2~{S},3~{R},5~{R},6~{S})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] (~{Z})-octadec-9-enoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D5Q "Create component"   2024-01-30 PDBC 
A1D5Q "Modify coordinates" 2024-11-27 PDBC 
A1D5Q "Initial release"    2024-12-04 RCSB 
# 
