data_A1D75
# 
_chem_comp.id                                    A1D75 
_chem_comp.name                                  "[(2~{R})-2-hexadecanoyloxy-3-[oxidanyl-[(2~{R},3~{R},5~{S},6~{R})-2,3,5,6-tetrakis(oxidanyl)-4-phosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] hexadecanoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C41 H80 O16 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "PI4P; 57606-15-2" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-01 
_chem_comp.pdbx_modified_date                    2025-04-18 
_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                        891.012 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D75 
_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        8Z6F 
_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 
A1D75 C20  C1  C 0 1 N N N N N N 111.488 149.004 105.407 -3.688  -4.242 1.489  C20  A1D75 1   
A1D75 C21  C2  C 0 1 N N R N N N 111.400 146.724 106.219 -3.089  -3.194 -0.698 C21  A1D75 2   
A1D75 C22  C3  C 0 1 N N R N N N 112.770 147.156 104.261 -1.358  -3.434 1.087  C22  A1D75 3   
A1D75 C24  C4  C 0 1 N N S N N N 112.734 148.612 104.625 -2.207  -4.511 1.765  C24  A1D75 4   
A1D75 C26  C5  C 0 1 N N R N N N 116.549 143.960 108.380 2.192   0.082  -4.143 C26  A1D75 5   
A1D75 C28  C6  C 0 1 N N N N N N 123.075 148.220 115.263 11.934  1.996  0.933  C28  A1D75 6   
A1D75 P01  P1  P 0 1 N N N N N N 113.829 144.093 105.608 0.293   -2.790 -2.175 P01  A1D75 7   
A1D75 P02  P2  P 0 1 N N N N N N 110.628 151.145 106.853 -5.589  -4.915 3.242  P02  A1D75 8   
A1D75 O03  O1  O 0 1 N N N N N N 112.561 145.036 105.345 -0.816  -2.457 -1.056 O03  A1D75 9   
A1D75 O04  O2  O 0 1 N N N N N N 111.601 150.344 105.795 -4.481  -5.248 2.123  O04  A1D75 10  
A1D75 O05  O3  O 0 1 N N N N N N 110.434 146.588 105.306 -3.445  -1.910 -0.181 O05  A1D75 11  
A1D75 O06  O4  O 0 1 N N N N N N 113.989 146.901 103.672 0.025   -3.685 1.345  O06  A1D75 12  
A1D75 O07  O5  O 0 1 N N N N N N 112.501 148.416 107.376 -3.583  -5.554 -0.538 O07  A1D75 13  
A1D75 O08  O6  O 0 1 N N N N N N 113.806 148.898 105.431 -1.851  -5.794 1.248  O08  A1D75 14  
A1D75 O09  O7  O 0 1 N N N N N N 114.931 144.683 106.691 0.895   -1.416 -2.759 O09  A1D75 15  
A1D75 O10  O8  O 0 1 N N N N N N 114.440 143.787 104.334 -0.332  -3.561 -3.273 O10  A1D75 16  
A1D75 O11  O9  O 0 1 N N N N N N 111.061 150.889 108.223 -6.774  -4.047 2.583  O11  A1D75 17  
A1D75 O12  O10 O 0 1 N N N N N N 109.159 150.948 106.628 -6.192  -6.288 3.826  O12  A1D75 18  
A1D75 O13  O11 O 0 1 N N N N N N 113.082 142.923 106.040 1.477   -3.658 -1.516 O13  A1D75 19  
A1D75 O14  O12 O 0 1 N N N N N N 110.896 152.565 106.594 -4.965  -4.143 4.340  O14  A1D75 20  
A1D75 O15  O13 O 0 1 N N N N N N 117.137 145.150 108.679 2.898   0.648  -3.008 O15  A1D75 21  
A1D75 O16  O14 O 0 1 N N N N N N 116.898 141.565 108.707 0.012   0.737  -3.276 O16  A1D75 22  
A1D75 O17  O15 O 0 1 N N N N N N 118.749 146.518 109.309 4.796   -0.032 -3.911 O17  A1D75 23  
A1D75 O18  O16 O 0 1 N N N N N N 117.039 139.525 109.401 -1.426  2.052  -4.318 O18  A1D75 24  
A1D75 C19  C7  C 0 1 N N N N N N 112.670 146.397 105.538 -1.609  -3.462 -0.422 C19  A1D75 25  
A1D75 C23  C8  C 0 1 N N R N N N 111.375 148.142 106.636 -3.938  -4.270 -0.020 C23  A1D75 26  
A1D75 C25  C9  C 0 1 N N N N N N 116.177 144.121 106.927 1.826   -1.373 -3.843 C25  A1D75 27  
A1D75 C27  C10 C 0 1 N N N N N N 117.519 142.795 108.356 0.916   0.885  -4.403 C27  A1D75 28  
A1D75 C29  C11 C 0 1 N N N N N N 121.741 147.445 115.293 11.122  1.424  -0.231 C29  A1D75 29  
A1D75 C30  C12 C 0 1 N N N N N N 123.780 148.353 116.607 13.421  1.725  0.697  C30  A1D75 30  
A1D75 C31  C13 C 0 1 N N N N N N 121.822 146.515 114.084 9.634   1.694  0.004  C31  A1D75 31  
A1D75 C32  C14 C 0 1 N N N N N N 126.195 140.653 111.403 -8.897  3.426  0.243  C32  A1D75 32  
A1D75 C33  C15 C 0 1 N N N N N N 127.256 141.652 110.766 -10.142 4.252  -0.087 C33  A1D75 33  
A1D75 C34  C16 C 0 1 N N N N N N 124.782 140.796 110.803 -7.893  3.535  -0.906 C34  A1D75 34  
A1D75 C35  C17 C 0 1 N N N N N N 125.099 149.109 116.378 14.234  2.297  1.861  C35  A1D75 35  
A1D75 C36  C18 C 0 1 N N N N N N 120.530 145.749 113.857 8.822   1.122  -1.160 C36  A1D75 36  
A1D75 C37  C19 C 0 1 N N N N N N 128.713 141.331 111.247 -11.146 4.143  1.063  C37  A1D75 37  
A1D75 C38  C20 C 0 1 N N N N N N 123.629 140.146 111.638 -6.648  2.709  -0.576 C38  A1D75 38  
A1D75 C39  C21 C 0 1 N N N N N N 126.238 148.177 115.902 15.721  2.027  1.626  C39  A1D75 39  
A1D75 C40  C22 C 0 1 N N N N N N 120.576 144.950 112.564 7.334   1.393  -0.925 C40  A1D75 40  
A1D75 C41  C23 C 0 1 N N N N N N 129.915 141.499 110.253 -12.391 4.969  0.733  C41  A1D75 41  
A1D75 C42  C24 C 0 1 N N N N N N 122.338 140.266 110.785 -5.644  2.819  -1.725 C42  A1D75 42  
A1D75 C43  C25 C 0 1 N N N N N N 119.549 145.625 111.651 6.522   0.821  -2.088 C43  A1D75 43  
A1D75 C44  C26 C 0 1 N N N N N N 127.669 148.387 116.491 16.534  2.599  2.790  C44  A1D75 44  
A1D75 C45  C27 C 0 1 N N N N N N 120.953 140.295 111.533 -4.399  1.993  -1.395 C45  A1D75 45  
A1D75 C46  C28 C 0 1 N N N N N N 131.119 140.505 110.477 -13.395 4.859  1.882  C46  A1D75 46  
A1D75 C47  C29 C 0 1 N N N N N N 119.034 144.687 110.552 5.034   1.091  -1.853 C47  A1D75 47  
A1D75 C48  C30 C 0 1 N N N N N N 118.294 145.477 109.473 4.234   0.528  -2.999 C48  A1D75 48  
A1D75 C49  C31 C 0 1 N N N N N N 119.686 139.782 110.731 -3.395  2.102  -2.545 C49  A1D75 49  
A1D75 C50  C32 C 0 1 N N N N N N 128.145 146.996 116.993 18.021  2.329  2.555  C50  A1D75 50  
A1D75 C51  C33 C 0 1 N N N N N N 132.098 140.521 109.238 -14.640 5.685  1.552  C51  A1D75 51  
A1D75 C52  C34 C 0 1 N N N N N N 119.240 140.489 109.416 -2.151  1.276  -2.215 C52  A1D75 52  
A1D75 C53  C35 C 0 1 N N N N N N 129.651 146.758 117.075 18.833  2.900  3.718  C53  A1D75 53  
A1D75 C54  C36 C 0 1 N N N N N N 131.455 140.197 107.825 -15.644 5.576  2.701  C54  A1D75 54  
A1D75 C55  C37 C 0 1 N N N N N N 117.679 140.463 109.171 -1.162  1.383  -3.347 C55  A1D75 55  
A1D75 C56  C38 C 0 1 N N N N N N 130.162 146.754 118.498 20.321  2.630  3.483  C56  A1D75 56  
A1D75 C57  C39 C 0 1 N N N N N N 131.609 141.199 106.667 -16.889 6.402  2.371  C57  A1D75 57  
A1D75 C58  C40 C 0 1 N N N N N N 131.338 145.813 118.465 21.133  3.202  4.647  C58  A1D75 58  
A1D75 C59  C41 C 0 1 N N N N N N 130.360 141.394 105.802 -17.893 6.293  3.521  C59  A1D75 59  
A1D75 H201 H1  H 0 0 N N N N N N 110.602 148.853 104.773 -3.959  -3.263 1.884  H201 A1D75 60  
A1D75 H211 H2  H 0 0 N N N N N N 111.254 146.068 107.089 -3.268  -3.214 -1.773 H211 A1D75 61  
A1D75 H221 H3  H 0 0 N N N N N N 111.928 146.907 103.599 -1.629  -2.455 1.482  H221 A1D75 62  
A1D75 H241 H4  H 0 0 N N N N N N 112.771 149.210 103.702 -2.029  -4.490 2.841  H241 A1D75 63  
A1D75 H261 H5  H 0 0 N N N N N N 115.667 143.732 108.997 2.831   0.121  -5.025 H261 A1D75 64  
A1D75 H282 H6  H 0 0 N N N N N N 123.755 147.700 114.572 11.766  3.071  0.999  H282 A1D75 65  
A1D75 H281 H7  H 0 0 N N N N N N 122.872 149.232 114.884 11.621  1.521  1.862  H281 A1D75 66  
A1D75 H051 H8  H 0 0 N N N N N N 109.594 146.789 105.701 -4.372  -1.673 -0.320 H051 A1D75 67  
A1D75 H061 H9  H 0 0 N N N N N N 114.039 145.983 103.431 0.257   -3.682 2.284  H061 A1D75 68  
A1D75 H071 H10 H 0 0 N N N N N N 112.490 147.899 108.173 -3.716  -5.644 -1.491 H071 A1D75 69  
A1D75 H081 H11 H 0 0 N N N N N N 113.790 149.818 105.666 -0.924  -6.032 1.387  H081 A1D75 70  
A1D75 H1   H12 H 0 1 N N N N N N 111.403 151.690 108.602 -7.229  -4.491 1.854  H1   A1D75 71  
A1D75 H2   H13 H 0 1 N N N N N N 108.763 151.774 106.377 -6.867  -6.164 4.507  H2   A1D75 72  
A1D75 H3   H14 H 0 1 N N N N N N 113.168 142.235 105.391 1.932   -3.213 -0.787 H3   A1D75 73  
A1D75 H191 H15 H 0 0 N N N N N N 113.521 146.646 106.189 -1.337  -4.441 -0.817 H191 A1D75 74  
A1D75 H231 H16 H 0 0 N N N N N N 110.448 148.372 107.182 -4.993  -4.079 -0.217 H231 A1D75 75  
A1D75 H251 H17 H 0 0 N N N N N N 116.194 143.125 106.460 1.376   -1.824 -4.727 H251 A1D75 76  
A1D75 H252 H18 H 0 0 N N N N N N 116.934 144.762 106.452 2.726   -1.925 -3.571 H252 A1D75 77  
A1D75 H272 H19 H 0 0 N N N N N N 117.936 142.703 107.342 1.169   1.938  -4.530 H272 A1D75 78  
A1D75 H271 H20 H 0 0 N N N N N N 118.331 142.997 109.070 0.432   0.517  -5.308 H271 A1D75 79  
A1D75 H292 H21 H 0 0 N N N N N N 120.888 148.133 115.200 11.435  1.899  -1.161 H292 A1D75 80  
A1D75 H291 H22 H 0 0 N N N N N N 121.646 146.867 116.224 11.289  0.349  -0.298 H291 A1D75 81  
A1D75 H301 H23 H 0 0 N N N N N N 123.145 148.914 117.308 13.589  0.650  0.631  H301 A1D75 82  
A1D75 H302 H24 H 0 0 N N N N N N 123.988 147.355 117.020 13.734  2.200  -0.232 H302 A1D75 83  
A1D75 H311 H25 H 0 0 N N N N N N 122.637 145.794 114.247 9.321   1.219  0.934  H311 A1D75 84  
A1D75 H312 H26 H 0 0 N N N N N N 122.038 147.117 113.189 9.466   2.769  0.070  H312 A1D75 85  
A1D75 H322 H27 H 0 0 N N N N N N 126.542 139.623 111.236 -8.443  3.804  1.160  H322 A1D75 86  
A1D75 H321 H28 H 0 0 N N N N N N 126.136 140.849 112.484 -9.179  2.382  0.381  H321 A1D75 87  
A1D75 H332 H29 H 0 0 N N N N N N 127.001 142.680 111.062 -9.860  5.295  -0.225 H332 A1D75 88  
A1D75 H331 H30 H 0 0 N N N N N N 127.215 141.565 109.670 -10.596 3.874  -1.003 H331 A1D75 89  
A1D75 H341 H31 H 0 0 N N N N N N 124.564 141.869 110.701 -8.347  3.158  -1.822 H341 A1D75 90  
A1D75 H342 H32 H 0 0 N N N N N N 124.787 140.327 109.808 -7.611  4.579  -1.044 H342 A1D75 91  
A1D75 H352 H33 H 0 0 N N N N N N 125.403 149.584 117.323 14.066  3.372  1.928  H352 A1D75 92  
A1D75 H351 H34 H 0 0 N N N N N N 124.934 149.884 115.615 13.920  1.822  2.791  H351 A1D75 93  
A1D75 H362 H35 H 0 0 N N N N N N 119.695 146.463 113.806 9.135   1.597  -2.089 H362 A1D75 94  
A1D75 H361 H36 H 0 0 N N N N N N 120.371 145.059 114.698 8.990   0.047  -1.226 H361 A1D75 95  
A1D75 H371 H37 H 0 0 N N N N N N 128.716 140.282 111.577 -11.428 3.099  1.201  H371 A1D75 96  
A1D75 H372 H38 H 0 0 N N N N N N 128.916 141.986 112.107 -10.692 4.520  1.979  H372 A1D75 97  
A1D75 H381 H39 H 0 0 N N N N N N 123.504 140.680 112.592 -6.194  3.087  0.340  H381 A1D75 98  
A1D75 H382 H40 H 0 0 N N N N N N 123.855 139.088 111.837 -6.931  1.666  -0.438 H382 A1D75 99  
A1D75 H392 H41 H 0 0 N N N N N N 125.936 147.147 116.142 15.889  0.952  1.560  H392 A1D75 100 
A1D75 H391 H42 H 0 0 N N N N N N 126.316 148.291 114.811 16.034  2.502  0.696  H391 A1D75 101 
A1D75 H401 H43 H 0 0 N N N N N N 120.301 143.901 112.747 7.021   0.918  0.005  H401 A1D75 102 
A1D75 H402 H44 H 0 0 N N N N N N 121.580 144.994 112.117 7.166   2.468  -0.858 H402 A1D75 103 
A1D75 H412 H45 H 0 0 N N N N N N 130.298 142.525 110.354 -12.109 6.012  0.595  H412 A1D75 104 
A1D75 H411 H46 H 0 0 N N N N N N 129.535 141.348 109.232 -12.845 4.591  -0.183 H411 A1D75 105 
A1D75 H422 H47 H 0 0 N N N N N N 122.320 139.407 110.098 -6.098  2.441  -2.641 H422 A1D75 106 
A1D75 H421 H48 H 0 0 N N N N N N 122.415 141.198 110.205 -5.362  3.862  -1.863 H421 A1D75 107 
A1D75 H432 H49 H 0 0 N N N N N N 120.019 146.499 111.177 6.835   1.296  -3.018 H432 A1D75 108 
A1D75 H431 H50 H 0 0 N N N N N N 118.696 145.954 112.262 6.690   -0.254 -2.155 H431 A1D75 109 
A1D75 H441 H51 H 0 0 N N N N N N 128.349 148.764 115.713 16.366  3.674  2.856  H441 A1D75 110 
A1D75 H442 H52 H 0 0 N N N N N N 127.635 149.102 117.326 16.220  2.124  3.720  H442 A1D75 111 
A1D75 H452 H53 H 0 0 N N N N N N 120.758 141.337 111.828 -3.945  2.370  -0.479 H452 A1D75 112 
A1D75 H451 H54 H 0 0 N N N N N N 121.050 139.670 112.433 -4.682  0.949  -1.257 H451 A1D75 113 
A1D75 H462 H55 H 0 0 N N N N N N 130.725 139.487 110.612 -13.677 3.816  2.020  H462 A1D75 114 
A1D75 H461 H56 H 0 0 N N N N N N 131.673 140.807 111.378 -12.941 5.237  2.798  H461 A1D75 115 
A1D75 H471 H57 H 0 0 N N N N N N 118.347 143.952 110.997 4.721   0.616  -0.924 H471 A1D75 116 
A1D75 H472 H58 H 0 0 N N N N N N 119.887 144.163 110.095 4.867   2.166  -1.787 H472 A1D75 117 
A1D75 H492 H59 H 0 0 N N N N N N 118.832 139.837 111.423 -3.850  1.724  -3.461 H492 A1D75 118 
A1D75 H491 H60 H 0 0 N N N N N N 119.882 138.731 110.472 -3.113  3.145  -2.683 H491 A1D75 119 
A1D75 H502 H61 H 0 0 N N N N N N 127.732 146.850 118.002 18.189  1.253  2.488  H502 A1D75 120 
A1D75 H501 H62 H 0 0 N N N N N N 127.728 146.239 116.313 18.334  2.803  1.625  H501 A1D75 121 
A1D75 H512 H63 H 0 0 N N N N N N 132.886 139.777 109.425 -14.358 6.729  1.414  H512 A1D75 122 
A1D75 H511 H64 H 0 0 N N N N N N 132.547 141.524 109.179 -15.094 5.307  0.636  H511 A1D75 123 
A1D75 H522 H65 H 0 0 N N N N N N 119.732 139.987 108.569 -1.696  1.654  -1.299 H522 A1D75 124 
A1D75 H521 H66 H 0 0 N N N N N N 119.566 141.539 109.460 -2.433  0.232  -2.077 H521 A1D75 125 
A1D75 H531 H67 H 0 0 N N N N N N 129.879 145.785 116.616 18.666  3.975  3.785  H531 A1D75 126 
A1D75 H532 H68 H 0 0 N N N N N N 130.165 147.556 116.518 18.520  2.425  4.648  H532 A1D75 127 
A1D75 H542 H69 H 0 0 N N N N N N 130.376 140.063 107.989 -15.926 4.532  2.839  H542 A1D75 128 
A1D75 H541 H70 H 0 0 N N N N N N 131.894 139.248 107.485 -15.190 5.954  3.618  H541 A1D75 129 
A1D75 H562 H71 H 0 0 N N N N N N 130.478 147.763 118.802 20.489  1.555  3.417  H562 A1D75 130 
A1D75 H561 H72 H 0 0 N N N N N N 129.389 146.388 119.189 20.634  3.105  2.554  H561 A1D75 131 
A1D75 H572 H73 H 0 0 N N N N N N 132.422 140.844 106.016 -16.606 7.445  2.234  H572 A1D75 132 
A1D75 H571 H74 H 0 0 N N N N N N 131.882 142.175 107.095 -17.343 6.024  1.455  H571 A1D75 133 
A1D75 H582 H75 H 0 0 N N N N N N 131.782 145.744 119.469 22.193  3.009  4.479  H582 A1D75 134 
A1D75 H583 H76 H 0 0 N N N N N N 131.001 144.816 118.144 20.965  4.277  4.714  H583 A1D75 135 
A1D75 H581 H77 H 0 0 N N N N N N 132.090 146.191 117.757 20.820  2.727  5.577  H581 A1D75 136 
A1D75 H591 H78 H 0 0 N N N N N N 130.574 142.125 105.008 -17.438 6.670  4.437  H591 A1D75 137 
A1D75 H592 H79 H 0 0 N N N N N N 130.074 140.433 105.349 -18.780 6.881  3.286  H592 A1D75 138 
A1D75 H593 H80 H 0 0 N N N N N N 129.535 141.764 106.428 -18.175 5.249  3.659  H593 A1D75 139 
# 
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 
A1D75 O06 C22  SING N N 1   
A1D75 C22 C24  SING N N 2   
A1D75 C22 C19  SING N N 3   
A1D75 O10 P01  DOUB N N 4   
A1D75 C24 C20  SING N N 5   
A1D75 C24 O08  SING N N 6   
A1D75 O05 C21  SING N N 7   
A1D75 O03 C19  SING N N 8   
A1D75 O03 P01  SING N N 9   
A1D75 C20 O04  SING N N 10  
A1D75 C20 C23  SING N N 11  
A1D75 C19 C21  SING N N 12  
A1D75 P01 O13  SING N N 13  
A1D75 P01 O09  SING N N 14  
A1D75 O04 P02  SING N N 15  
A1D75 C59 C57  SING N N 16  
A1D75 C21 C23  SING N N 17  
A1D75 O14 P02  DOUB N N 18  
A1D75 O12 P02  SING N N 19  
A1D75 C23 O07  SING N N 20  
A1D75 C57 C54  SING N N 21  
A1D75 O09 C25  SING N N 22  
A1D75 P02 O11  SING N N 23  
A1D75 C25 C26  SING N N 24  
A1D75 C54 C51  SING N N 25  
A1D75 C27 C26  SING N N 26  
A1D75 C27 O16  SING N N 27  
A1D75 C26 O15  SING N N 28  
A1D75 O15 C48  SING N N 29  
A1D75 O16 C55  SING N N 30  
A1D75 C55 O18  DOUB N N 31  
A1D75 C55 C52  SING N N 32  
A1D75 C51 C46  SING N N 33  
A1D75 O17 C48  DOUB N N 34  
A1D75 C52 C49  SING N N 35  
A1D75 C48 C47  SING N N 36  
A1D75 C41 C46  SING N N 37  
A1D75 C41 C37  SING N N 38  
A1D75 C47 C43  SING N N 39  
A1D75 C49 C45  SING N N 40  
A1D75 C33 C37  SING N N 41  
A1D75 C33 C32  SING N N 42  
A1D75 C42 C45  SING N N 43  
A1D75 C42 C38  SING N N 44  
A1D75 C34 C32  SING N N 45  
A1D75 C34 C38  SING N N 46  
A1D75 C43 C40  SING N N 47  
A1D75 C40 C36  SING N N 48  
A1D75 C36 C31  SING N N 49  
A1D75 C31 C29  SING N N 50  
A1D75 C28 C29  SING N N 51  
A1D75 C28 C30  SING N N 52  
A1D75 C39 C35  SING N N 53  
A1D75 C39 C44  SING N N 54  
A1D75 C35 C30  SING N N 55  
A1D75 C44 C50  SING N N 56  
A1D75 C50 C53  SING N N 57  
A1D75 C53 C56  SING N N 58  
A1D75 C58 C56  SING N N 59  
A1D75 C20 H201 SING N N 60  
A1D75 C21 H211 SING N N 61  
A1D75 C22 H221 SING N N 62  
A1D75 C24 H241 SING N N 63  
A1D75 C26 H261 SING N N 64  
A1D75 C28 H282 SING N N 65  
A1D75 C28 H281 SING N N 66  
A1D75 O05 H051 SING N N 67  
A1D75 O06 H061 SING N N 68  
A1D75 O07 H071 SING N N 69  
A1D75 O08 H081 SING N N 70  
A1D75 O11 H1   SING N N 71  
A1D75 O12 H2   SING N N 72  
A1D75 O13 H3   SING N N 73  
A1D75 C19 H191 SING N N 74  
A1D75 C23 H231 SING N N 75  
A1D75 C25 H251 SING N N 76  
A1D75 C25 H252 SING N N 77  
A1D75 C27 H272 SING N N 78  
A1D75 C27 H271 SING N N 79  
A1D75 C29 H292 SING N N 80  
A1D75 C29 H291 SING N N 81  
A1D75 C30 H301 SING N N 82  
A1D75 C30 H302 SING N N 83  
A1D75 C31 H311 SING N N 84  
A1D75 C31 H312 SING N N 85  
A1D75 C32 H322 SING N N 86  
A1D75 C32 H321 SING N N 87  
A1D75 C33 H332 SING N N 88  
A1D75 C33 H331 SING N N 89  
A1D75 C34 H341 SING N N 90  
A1D75 C34 H342 SING N N 91  
A1D75 C35 H352 SING N N 92  
A1D75 C35 H351 SING N N 93  
A1D75 C36 H362 SING N N 94  
A1D75 C36 H361 SING N N 95  
A1D75 C37 H371 SING N N 96  
A1D75 C37 H372 SING N N 97  
A1D75 C38 H381 SING N N 98  
A1D75 C38 H382 SING N N 99  
A1D75 C39 H392 SING N N 100 
A1D75 C39 H391 SING N N 101 
A1D75 C40 H401 SING N N 102 
A1D75 C40 H402 SING N N 103 
A1D75 C41 H412 SING N N 104 
A1D75 C41 H411 SING N N 105 
A1D75 C42 H422 SING N N 106 
A1D75 C42 H421 SING N N 107 
A1D75 C43 H432 SING N N 108 
A1D75 C43 H431 SING N N 109 
A1D75 C44 H441 SING N N 110 
A1D75 C44 H442 SING N N 111 
A1D75 C45 H452 SING N N 112 
A1D75 C45 H451 SING N N 113 
A1D75 C46 H462 SING N N 114 
A1D75 C46 H461 SING N N 115 
A1D75 C47 H471 SING N N 116 
A1D75 C47 H472 SING N N 117 
A1D75 C49 H492 SING N N 118 
A1D75 C49 H491 SING N N 119 
A1D75 C50 H502 SING N N 120 
A1D75 C50 H501 SING N N 121 
A1D75 C51 H512 SING N N 122 
A1D75 C51 H511 SING N N 123 
A1D75 C52 H522 SING N N 124 
A1D75 C52 H521 SING N N 125 
A1D75 C53 H531 SING N N 126 
A1D75 C53 H532 SING N N 127 
A1D75 C54 H542 SING N N 128 
A1D75 C54 H541 SING N N 129 
A1D75 C56 H562 SING N N 130 
A1D75 C56 H561 SING N N 131 
A1D75 C57 H572 SING N N 132 
A1D75 C57 H571 SING N N 133 
A1D75 C58 H582 SING N N 134 
A1D75 C58 H583 SING N N 135 
A1D75 C58 H581 SING N N 136 
A1D75 C59 H591 SING N N 137 
A1D75 C59 H592 SING N N 138 
A1D75 C59 H593 SING N N 139 
# 
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 
A1D75 InChI            InChI                1.06  "InChI=1S/C41H80O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)53-31-33(55-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-54-59(51,52)57-41-38(46)36(44)40(37(45)39(41)47)56-58(48,49)50/h33,36-41,44-47H,3-32H2,1-2H3,(H,51,52)(H2,48,49,50)/t33-,36-,37+,38-,39-,40-,41-/m1/s1" 
A1D75 InChIKey         InChI                1.06  UJVUMTUBMCYKBK-SDTPXLKLSA-N                                                                                                                                                                                                                                                                
A1D75 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[P](O)(O)=O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC"                                                                                                                                                              
A1D75 SMILES           CACTVS               3.385 "CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH]1O)OC(=O)CCCCCCCCCCCCCCC"                                                                                                                                                                         
A1D75 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)OP(=O)(O)O)O)O)OC(=O)CCCCCCCCCCCCCCC"                                                                                                                                                                             
A1D75 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCCCCCCCCCC"                                                                                                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1D75 
_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})-2-hexadecanoyloxy-3-[oxidanyl-[(2~{R},3~{R},5~{S},6~{R})-2,3,5,6-tetrakis(oxidanyl)-4-phosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] hexadecanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D75 "Create component" 2024-05-01 PDBC 
A1D75 "Initial release"  2025-04-23 RCSB 
# 
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 A1D75 PI4P       PUBCHEM ? 
2 A1D75 57606-15-2 PUBCHEM ? 
# 
