data_A1AIS
# 
_chem_comp.id                                    A1AIS 
_chem_comp.name                                  "(2R)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dihexadecanoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C41 H79 O13 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-22 
_chem_comp.pdbx_modified_date                    2024-08-30 
_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                        811.032 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AIS 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9B4E 
_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.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 
A1AIS C11 C1  C 0 1 N N N N N N 144.112 125.984 125.943 7.414   1.796  0.658  C11 A1AIS 1   
A1AIS C12 C2  C 0 1 N N N N N N 143.858 127.482 125.783 6.444   1.620  1.828  C12 A1AIS 2   
A1AIS C14 C3  C 0 1 N N N N N N 141.740 127.026 127.119 4.186   0.786  2.498  C14 A1AIS 3   
A1AIS C16 C4  C 0 1 N N N N N N 139.275 126.990 127.726 1.942   -0.044 3.151  C16 A1AIS 4   
A1AIS C19 C5  C 0 1 N N N N N N 136.970 127.121 127.303 -0.129  -0.739 4.102  C19 A1AIS 5   
A1AIS C20 C6  C 0 1 N N R N N N 135.909 128.195 127.085 -1.446  -1.392 3.677  C20 A1AIS 6   
A1AIS C21 C7  C 0 1 N N N N N N 134.520 127.614 127.352 -1.153  -2.720 2.975  C21 A1AIS 7   
A1AIS O22 O1  O 0 1 N N N N N N 134.646 126.534 128.236 -0.251  -2.495 1.889  O22 A1AIS 8   
A1AIS O35 O2  O 0 1 N N N N N N 127.739 126.464 128.083 3.756   -4.810 -4.893 O35 A1AIS 9   
A1AIS C39 C8  C 0 1 N N N N N N 137.072 129.490 125.519 -3.493  -0.574 2.774  C39 A1AIS 10  
A1AIS C41 C9  C 0 1 N N N N N N 138.122 129.105 124.481 -4.295  0.313  1.856  C41 A1AIS 11  
A1AIS C44 C10 C 0 1 N N N N N N 141.165 130.812 122.986 -8.093  0.672  1.333  C44 A1AIS 12  
A1AIS C45 C11 C 0 1 N N N N N N 142.636 131.015 123.345 -8.907  1.573  0.402  C45 A1AIS 13  
A1AIS C47 C12 C 0 1 N N N N N N 142.753 131.500 120.834 -11.213 2.202  -0.325 C47 A1AIS 14  
A1AIS C48 C13 C 0 1 N N N N N N 143.459 132.402 119.824 -12.705 1.932  -0.121 C48 A1AIS 15  
A1AIS C49 C14 C 0 1 N N N N N N 144.918 132.006 119.612 -13.518 2.832  -1.053 C49 A1AIS 16  
A1AIS C28 C15 C 0 1 N N S N N N 130.471 126.721 130.559 3.216   -3.728 -1.336 C28 A1AIS 17  
A1AIS C29 C16 C 0 1 N N R N N N 129.151 127.079 129.894 3.778   -4.562 -2.489 C29 A1AIS 18  
A1AIS C10 C17 C 0 1 N N N N N N 145.423 125.546 125.295 8.702   2.453  1.157  C10 A1AIS 19  
A1AIS C13 C18 C 0 1 N N N N N N 142.856 128.021 126.803 5.156   0.963  1.328  C13 A1AIS 20  
A1AIS C15 C19 C 0 1 N N N N N N 140.626 127.660 127.950 2.898   0.130  1.998  C15 A1AIS 21  
A1AIS C27 C20 C 0 1 N N N N N N 131.598 126.765 129.536 1.689   -3.824 -1.334 C27 A1AIS 22  
A1AIS C30 C21 C 0 1 N N N N N N 128.731 125.965 128.937 3.231   -4.031 -3.816 C30 A1AIS 23  
A1AIS C31 C22 C 0 1 N N R N N N 129.874 125.407 128.078 1.704   -4.127 -3.814 C31 A1AIS 24  
A1AIS C32 C23 C 0 1 N N R N N N 131.255 126.080 128.204 1.142   -3.293 -2.661 C32 A1AIS 25  
A1AIS C42 C24 C 0 1 N N N N N N 138.859 130.323 123.931 -5.787  0.043  2.060  C42 A1AIS 26  
A1AIS C43 C25 C 0 1 N N N N N N 140.366 130.232 124.152 -6.601  0.943  1.129  C43 A1AIS 27  
A1AIS C46 C26 C 0 1 N N N N N N 143.514 131.404 122.156 -10.399 1.302  0.606  C46 A1AIS 28  
A1AIS O17 O3  O 0 1 N N N N N N 139.221 125.842 127.445 2.260   0.320  4.258  O17 A1AIS 29  
A1AIS O18 O4  O 0 1 N N N N N N 138.101 127.737 127.849 0.739   -0.603 2.947  O18 A1AIS 30  
A1AIS O24 O5  O 0 1 N N N N N N 134.234 128.220 130.146 -0.883  -4.393 0.349  O24 A1AIS 31  
A1AIS O25 O6  O 0 1 N N N N N N 135.217 126.035 130.698 1.171   -4.704 1.783  O25 A1AIS 32  
A1AIS O26 O7  O 0 1 N N N N N N 132.716 126.128 130.091 1.164   -3.046 -0.257 O26 A1AIS 33  
A1AIS O33 O8  O 0 1 N N N N N N 131.349 127.040 127.188 -0.284  -3.384 -2.659 O33 A1AIS 34  
A1AIS O34 O9  O 0 1 N N N N N N 129.480 125.471 126.734 1.313   -5.492 -3.650 O34 A1AIS 35  
A1AIS O36 O10 O 0 1 N N N N N N 128.160 127.234 130.888 5.204   -4.472 -2.491 O36 A1AIS 36  
A1AIS O37 O11 O 0 1 N N N N N N 130.736 127.646 131.575 3.726   -4.224 -0.097 O37 A1AIS 37  
A1AIS O38 O12 O 0 1 N N N N N N 135.981 128.651 125.765 -2.153  -0.509 2.767  O38 A1AIS 38  
A1AIS O40 O13 O 0 1 N N N N N N 137.183 130.503 126.121 -4.057  -1.343 3.515  O40 A1AIS 39  
A1AIS P23 P1  P 0 1 N N N N N N 134.221 126.748 129.816 0.275   -3.675 0.928  P23 A1AIS 40  
A1AIS H1  H1  H 0 1 N N N N N N 143.284 125.433 125.474 7.646   0.821  0.228  H1  A1AIS 41  
A1AIS H2  H2  H 0 1 N N N N N N 144.150 125.744 127.016 6.955   2.428  -0.102 H2  A1AIS 42  
A1AIS H3  H3  H 0 1 N N N N N N 144.811 128.016 125.909 6.903   0.987  2.588  H3  A1AIS 43  
A1AIS H4  H4  H 0 1 N N N N N N 143.465 127.667 124.772 6.212   2.594  2.257  H4  A1AIS 44  
A1AIS H5  H5  H 0 1 N N N N N N 141.313 126.659 126.174 4.645   0.154  3.258  H5  A1AIS 45  
A1AIS H6  H6  H 0 1 N N N N N N 142.166 126.182 127.681 3.954   1.761  2.928  H6  A1AIS 46  
A1AIS H7  H7  H 0 1 N N N N N N 136.590 126.356 127.996 -0.331  0.247  4.523  H7  A1AIS 47  
A1AIS H8  H8  H 0 1 N N N N N N 137.228 126.650 126.343 0.359   -1.360 4.853  H8  A1AIS 48  
A1AIS H9  H9  H 0 1 N N N N N N 136.089 129.020 127.790 -2.061  -1.575 4.558  H9  A1AIS 49  
A1AIS H10 H10 H 0 1 N N N N N N 133.876 128.385 127.800 -0.702  -3.414 3.684  H10 A1AIS 50  
A1AIS H11 H11 H 0 1 N N N N N N 134.076 127.269 126.407 -2.083  -3.142 2.594  H11 A1AIS 51  
A1AIS H12 H12 H 0 1 N N N N N N 127.023 126.814 128.599 3.451   -4.529 -5.767 H12 A1AIS 52  
A1AIS H13 H13 H 0 1 N N N N N N 137.624 128.586 123.649 -4.081  1.358  2.082  H13 A1AIS 53  
A1AIS H14 H14 H 0 1 N N N N N N 138.853 128.430 124.950 -4.026  0.103  0.821  H14 A1AIS 54  
A1AIS H15 H15 H 0 1 N N N N N N 140.731 131.783 122.706 -8.362  0.883  2.368  H15 A1AIS 55  
A1AIS H16 H16 H 0 1 N N N N N N 141.100 130.121 122.132 -8.307  -0.372 1.107  H16 A1AIS 56  
A1AIS H17 H17 H 0 1 N N N N N N 143.022 130.076 123.769 -8.693  2.617  0.628  H17 A1AIS 57  
A1AIS H18 H18 H 0 1 N N N N N N 142.702 131.812 124.100 -8.638  1.362  -0.633 H18 A1AIS 58  
A1AIS H19 H19 H 0 1 N N N N N N 141.750 131.907 121.032 -10.944 1.992  -1.360 H19 A1AIS 59  
A1AIS H20 H20 H 0 1 N N N N N N 142.661 130.492 120.404 -10.998 3.247  -0.100 H20 A1AIS 60  
A1AIS H21 H21 H 0 1 N N N N N N 143.424 133.439 120.191 -12.919 0.887  -0.347 H21 A1AIS 61  
A1AIS H22 H22 H 0 1 N N N N N N 142.931 132.335 118.861 -12.974 2.142  0.914  H22 A1AIS 62  
A1AIS H23 H23 H 0 1 N N N N N N 145.578 132.695 119.065 -13.304 3.877  -0.827 H23 A1AIS 63  
A1AIS H24 H24 H 0 1 N N N N N N 145.471 131.558 120.451 -13.250 2.622  -2.088 H24 A1AIS 64  
A1AIS H26 H26 H 0 1 N N N N N N 130.400 125.703 130.969 3.514   -2.687 -1.462 H26 A1AIS 65  
A1AIS H27 H27 H 0 1 N N N N N N 129.277 128.012 129.324 3.480   -5.603 -2.364 H27 A1AIS 66  
A1AIS H28 H28 H 0 1 N N N N N N 145.978 126.326 124.753 8.470   3.427  1.587  H28 A1AIS 67  
A1AIS H29 H29 H 0 1 N N N N N N 146.115 124.984 125.939 9.161   1.820  1.918  H29 A1AIS 68  
A1AIS H31 H31 H 0 1 N N N N N N 143.393 128.254 127.734 4.697   1.595  0.568  H31 A1AIS 69  
A1AIS H32 H32 H 0 1 N N N N N N 142.404 128.940 126.400 5.388   -0.012 0.898  H32 A1AIS 70  
A1AIS H33 H33 H 0 1 N N N N N N 140.889 127.576 129.015 2.439   0.762  1.238  H33 A1AIS 71  
A1AIS H34 H34 H 0 1 N N N N N N 140.543 128.722 127.676 3.130   -0.845 1.568  H34 A1AIS 72  
A1AIS H35 H35 H 0 1 N N N N N N 131.833 127.819 129.327 1.391   -4.865 -1.209 H35 A1AIS 73  
A1AIS H36 H36 H 0 1 N N N N N N 128.323 125.138 129.536 3.530   -2.990 -3.941 H36 A1AIS 74  
A1AIS H37 H37 H 0 1 N N N N N N 130.004 124.351 128.359 1.315   -3.749 -4.759 H37 A1AIS 75  
A1AIS H38 H38 H 0 1 N N N N N N 132.013 125.302 128.032 1.441   -2.253 -2.786 H38 A1AIS 76  
A1AIS H39 H39 H 0 1 N N N N N N 138.481 131.224 124.436 -6.001  -1.002 1.835  H39 A1AIS 77  
A1AIS H40 H40 H 0 1 N N N N N N 138.663 130.398 122.851 -6.056  0.253  3.096  H40 A1AIS 78  
A1AIS H41 H41 H 0 1 N N N N N N 140.641 129.174 124.276 -6.332  0.732  0.094  H41 A1AIS 79  
A1AIS H42 H42 H 0 1 N N N N N N 140.623 130.787 125.066 -6.387  1.987  1.355  H42 A1AIS 80  
A1AIS H43 H43 H 0 1 N N N N N N 144.305 130.648 122.047 -10.613 0.257  0.380  H43 A1AIS 81  
A1AIS H44 H44 H 0 1 N N N N N N 143.969 132.383 122.366 -10.668 1.513  1.641  H44 A1AIS 82  
A1AIS H45 H45 H 0 1 N N N N N N 135.639 126.663 131.272 1.949   -4.301 2.193  H45 A1AIS 83  
A1AIS H46 H46 H 0 1 N N N N N N 132.192 127.474 127.239 -0.699  -3.063 -3.471 H46 A1AIS 84  
A1AIS H47 H47 H 0 1 N N N N N N 128.629 125.061 126.633 1.635   -6.080 -4.347 H47 A1AIS 85  
A1AIS H48 H48 H 0 1 N N N N N N 128.416 127.926 131.486 5.629   -4.978 -3.198 H48 A1AIS 86  
A1AIS H49 H49 H 0 1 N N N N N N 130.035 127.622 132.216 4.690   -4.193 -0.028 H49 A1AIS 87  
A1AIS C1  C27 C 0 1 N N N N N N ?       ?       ?       9.672   2.629  -0.013 C1  A1AIS 88  
A1AIS C2  C28 C 0 1 N N N N N N ?       ?       ?       10.960  3.286  0.487  C2  A1AIS 89  
A1AIS C3  C29 C 0 1 N N N N N N ?       ?       ?       11.930  3.462  -0.683 C3  A1AIS 90  
A1AIS C4  C30 C 0 1 N N N N N N ?       ?       ?       13.219  4.119  -0.183 C4  A1AIS 91  
A1AIS C5  C31 C 0 1 N N N N N N ?       ?       ?       14.188  4.295  -1.353 C5  A1AIS 92  
A1AIS C6  C32 C 0 1 N N N N N N ?       ?       ?       15.477  4.952  -0.853 C6  A1AIS 93  
A1AIS C7  C33 C 0 1 N N N N N N ?       ?       ?       16.447  5.128  -2.023 C7  A1AIS 94  
A1AIS C8  C34 C 0 1 N N N N N N ?       ?       ?       17.735  5.785  -1.523 C8  A1AIS 95  
A1AIS C9  C35 C 0 1 N N N N N N ?       ?       ?       18.705  5.961  -2.694 C9  A1AIS 96  
A1AIS C17 C36 C 0 1 N N N N N N ?       ?       ?       -15.010 2.562  -0.848 C17 A1AIS 97  
A1AIS C18 C37 C 0 1 N N N N N N ?       ?       ?       -15.824 3.462  -1.780 C18 A1AIS 98  
A1AIS C22 C38 C 0 1 N N N N N N ?       ?       ?       -17.316 3.191  -1.575 C22 A1AIS 99  
A1AIS C23 C39 C 0 1 N N N N N N ?       ?       ?       -18.130 4.092  -2.507 C23 A1AIS 100 
A1AIS C24 C40 C 0 1 N N N N N N ?       ?       ?       -19.622 3.821  -2.303 C24 A1AIS 101 
A1AIS C25 C41 C 0 1 N N N N N N ?       ?       ?       -20.436 4.722  -3.234 C25 A1AIS 102 
A1AIS H25 H25 H 0 1 N N N N N N ?       ?       ?       9.904   1.654  -0.442 H25 A1AIS 103 
A1AIS H30 H30 H 0 1 N N N N N N ?       ?       ?       9.213   3.261  -0.773 H30 A1AIS 104 
A1AIS H50 H50 H 0 1 N N N N N N ?       ?       ?       10.729  4.260  0.917  H50 A1AIS 105 
A1AIS H51 H51 H 0 1 N N N N N N ?       ?       ?       11.419  2.653  1.247  H51 A1AIS 106 
A1AIS H52 H52 H 0 1 N N N N N N ?       ?       ?       12.162  2.487  -1.113 H52 A1AIS 107 
A1AIS H53 H53 H 0 1 N N N N N N ?       ?       ?       11.471  4.094  -1.443 H53 A1AIS 108 
A1AIS H54 H54 H 0 1 N N N N N N ?       ?       ?       12.987  5.093  0.247  H54 A1AIS 109 
A1AIS H55 H55 H 0 1 N N N N N N ?       ?       ?       13.677  3.486  0.577  H55 A1AIS 110 
A1AIS H56 H56 H 0 1 N N N N N N ?       ?       ?       14.420  3.320  -1.783 H56 A1AIS 111 
A1AIS H57 H57 H 0 1 N N N N N N ?       ?       ?       13.730  4.927  -2.113 H57 A1AIS 112 
A1AIS H58 H58 H 0 1 N N N N N N ?       ?       ?       15.245  5.926  -0.423 H58 A1AIS 113 
A1AIS H59 H59 H 0 1 N N N N N N ?       ?       ?       15.936  4.319  -0.093 H59 A1AIS 114 
A1AIS H60 H60 H 0 1 N N N N N N ?       ?       ?       16.678  4.154  -2.453 H60 A1AIS 115 
A1AIS H61 H61 H 0 1 N N N N N N ?       ?       ?       15.988  5.760  -2.783 H61 A1AIS 116 
A1AIS H62 H62 H 0 1 N N N N N N ?       ?       ?       17.503  6.759  -1.094 H62 A1AIS 117 
A1AIS H63 H63 H 0 1 N N N N N N ?       ?       ?       18.194  5.152  -0.763 H63 A1AIS 118 
A1AIS H64 H64 H 0 1 N N N N N N ?       ?       ?       18.937  4.986  -3.123 H64 A1AIS 119 
A1AIS H65 H65 H 0 1 N N N N N N ?       ?       ?       18.246  6.593  -3.454 H65 A1AIS 120 
A1AIS H66 H66 H 0 1 N N N N N N ?       ?       ?       19.623  6.429  -2.337 H66 A1AIS 121 
A1AIS H67 H67 H 0 1 N N N N N N ?       ?       ?       -15.224 1.517  -1.074 H67 A1AIS 122 
A1AIS H68 H68 H 0 1 N N N N N N ?       ?       ?       -15.279 2.772  0.187  H68 A1AIS 123 
A1AIS H69 H69 H 0 1 N N N N N N ?       ?       ?       -15.610 4.507  -1.554 H69 A1AIS 124 
A1AIS H70 H70 H 0 1 N N N N N N ?       ?       ?       -15.555 3.251  -2.815 H70 A1AIS 125 
A1AIS H71 H71 H 0 1 N N N N N N ?       ?       ?       -17.530 2.147  -1.801 H71 A1AIS 126 
A1AIS H72 H72 H 0 1 N N N N N N ?       ?       ?       -17.585 3.402  -0.540 H72 A1AIS 127 
A1AIS H73 H73 H 0 1 N N N N N N ?       ?       ?       -17.916 5.136  -2.281 H73 A1AIS 128 
A1AIS H74 H74 H 0 1 N N N N N N ?       ?       ?       -17.861 3.881  -3.542 H74 A1AIS 129 
A1AIS H75 H75 H 0 1 N N N N N N ?       ?       ?       -19.836 2.777  -2.528 H75 A1AIS 130 
A1AIS H76 H76 H 0 1 N N N N N N ?       ?       ?       -19.891 4.032  -1.267 H76 A1AIS 131 
A1AIS H77 H77 H 0 1 N N N N N N ?       ?       ?       -20.222 5.766  -3.008 H77 A1AIS 132 
A1AIS H78 H78 H 0 1 N N N N N N ?       ?       ?       -20.167 4.511  -4.269 H78 A1AIS 133 
A1AIS H79 H79 H 0 1 N N N N N N ?       ?       ?       -21.499 4.529  -3.089 H79 A1AIS 134 
# 
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 
A1AIS C49 C48 SING N N 1   
A1AIS C48 C47 SING N N 2   
A1AIS C47 C46 SING N N 3   
A1AIS C46 C45 SING N N 4   
A1AIS C44 C45 SING N N 5   
A1AIS C44 C43 SING N N 6   
A1AIS C42 C43 SING N N 7   
A1AIS C42 C41 SING N N 8   
A1AIS C41 C39 SING N N 9   
A1AIS C10 C11 SING N N 10  
A1AIS C39 O38 SING N N 11  
A1AIS C39 O40 DOUB N N 12  
A1AIS O38 C20 SING N N 13  
A1AIS C12 C11 SING N N 14  
A1AIS C12 C13 SING N N 15  
A1AIS O34 C31 SING N N 16  
A1AIS C13 C14 SING N N 17  
A1AIS C20 C19 SING N N 18  
A1AIS C20 C21 SING N N 19  
A1AIS C14 C15 SING N N 20  
A1AIS O33 C32 SING N N 21  
A1AIS C19 O18 SING N N 22  
A1AIS C21 O22 SING N N 23  
A1AIS O17 C16 DOUB N N 24  
A1AIS C16 O18 SING N N 25  
A1AIS C16 C15 SING N N 26  
A1AIS C31 C32 SING N N 27  
A1AIS C31 C30 SING N N 28  
A1AIS O35 C30 SING N N 29  
A1AIS C32 C27 SING N N 30  
A1AIS O22 P23 SING N N 31  
A1AIS C30 C29 SING N N 32  
A1AIS C27 O26 SING N N 33  
A1AIS C27 C28 SING N N 34  
A1AIS P23 O26 SING N N 35  
A1AIS P23 O24 DOUB N N 36  
A1AIS P23 O25 SING N N 37  
A1AIS C29 C28 SING N N 38  
A1AIS C29 O36 SING N N 39  
A1AIS C28 O37 SING N N 40  
A1AIS C11 H1  SING N N 41  
A1AIS C11 H2  SING N N 42  
A1AIS C12 H3  SING N N 43  
A1AIS C12 H4  SING N N 44  
A1AIS C14 H5  SING N N 45  
A1AIS C14 H6  SING N N 46  
A1AIS C19 H7  SING N N 47  
A1AIS C19 H8  SING N N 48  
A1AIS C20 H9  SING N N 49  
A1AIS C21 H10 SING N N 50  
A1AIS C21 H11 SING N N 51  
A1AIS O35 H12 SING N N 52  
A1AIS C41 H13 SING N N 53  
A1AIS C41 H14 SING N N 54  
A1AIS C44 H15 SING N N 55  
A1AIS C44 H16 SING N N 56  
A1AIS C45 H17 SING N N 57  
A1AIS C45 H18 SING N N 58  
A1AIS C47 H19 SING N N 59  
A1AIS C47 H20 SING N N 60  
A1AIS C48 H21 SING N N 61  
A1AIS C48 H22 SING N N 62  
A1AIS C49 H23 SING N N 63  
A1AIS C49 H24 SING N N 64  
A1AIS C28 H26 SING N N 65  
A1AIS C29 H27 SING N N 66  
A1AIS C10 H28 SING N N 67  
A1AIS C10 H29 SING N N 68  
A1AIS C13 H31 SING N N 69  
A1AIS C13 H32 SING N N 70  
A1AIS C15 H33 SING N N 71  
A1AIS C15 H34 SING N N 72  
A1AIS C27 H35 SING N N 73  
A1AIS C30 H36 SING N N 74  
A1AIS C31 H37 SING N N 75  
A1AIS C32 H38 SING N N 76  
A1AIS C42 H39 SING N N 77  
A1AIS C42 H40 SING N N 78  
A1AIS C43 H41 SING N N 79  
A1AIS C43 H42 SING N N 80  
A1AIS C46 H43 SING N N 81  
A1AIS C46 H44 SING N N 82  
A1AIS O25 H45 SING N N 83  
A1AIS O33 H46 SING N N 84  
A1AIS O34 H47 SING N N 85  
A1AIS O36 H48 SING N N 86  
A1AIS O37 H49 SING N N 87  
A1AIS C10 C1  SING N N 88  
A1AIS C1  C2  SING N N 89  
A1AIS C2  C3  SING N N 90  
A1AIS C3  C4  SING N N 91  
A1AIS C4  C5  SING N N 92  
A1AIS C5  C6  SING N N 93  
A1AIS C6  C7  SING N N 94  
A1AIS C7  C8  SING N N 95  
A1AIS C8  C9  SING N N 96  
A1AIS C49 C17 SING N N 97  
A1AIS C17 C18 SING N N 98  
A1AIS C18 C22 SING N N 99  
A1AIS C22 C23 SING N N 100 
A1AIS C23 C24 SING N N 101 
A1AIS C24 C25 SING N N 102 
A1AIS C1  H25 SING N N 103 
A1AIS C1  H30 SING N N 104 
A1AIS C2  H50 SING N N 105 
A1AIS C2  H51 SING N N 106 
A1AIS C3  H52 SING N N 107 
A1AIS C3  H53 SING N N 108 
A1AIS C4  H54 SING N N 109 
A1AIS C4  H55 SING N N 110 
A1AIS C5  H56 SING N N 111 
A1AIS C5  H57 SING N N 112 
A1AIS C6  H58 SING N N 113 
A1AIS C6  H59 SING N N 114 
A1AIS C7  H60 SING N N 115 
A1AIS C7  H61 SING N N 116 
A1AIS C8  H62 SING N N 117 
A1AIS C8  H63 SING N N 118 
A1AIS C9  H64 SING N N 119 
A1AIS C9  H65 SING N N 120 
A1AIS C9  H66 SING N N 121 
A1AIS C17 H67 SING N N 122 
A1AIS C17 H68 SING N N 123 
A1AIS C18 H69 SING N N 124 
A1AIS C18 H70 SING N N 125 
A1AIS C22 H71 SING N N 126 
A1AIS C22 H72 SING N N 127 
A1AIS C23 H73 SING N N 128 
A1AIS C23 H74 SING N N 129 
A1AIS C24 H75 SING N N 130 
A1AIS C24 H76 SING N N 131 
A1AIS C25 H77 SING N N 132 
A1AIS C25 H78 SING N N 133 
A1AIS C25 H79 SING N N 134 
# 
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 
A1AIS SMILES           ACDLabs              12.01 "OP(=O)(OC1C(O)C(O)C(O)C(O)C1O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC"                                                                                                                                                                                 
A1AIS InChI            InChI                1.06  "InChI=1S/C41H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)51-31-33(32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48)53-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36-41,44-48H,3-32H2,1-2H3,(H,49,50)/t33-,36-,37-,38-,39+,40-,41-/m1/s1" 
A1AIS InChIKey         InChI                1.06  IBUKXRINTKQBRQ-ZKEAXKCJSA-N                                                                                                                                                                                                                                      
A1AIS 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)CCCCCCCCCCCCCCC"                                                                                                                                                 
A1AIS 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)CCCCCCCCCCCCCCC"                                                                                                                                                          
A1AIS 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)CCCCCCCCCCCCCCC"                                                                                                                                                          
A1AIS SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC"                                                                                                                                                                                 
# 
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 
A1AIS "SYSTEMATIC NAME" ACDLabs              12.01 "(2R)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dihexadecanoate"                    
A1AIS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(2~{R})-2-hexadecanoyloxy-3-[oxidanyl-[(2~{S},3~{R},5~{R},6~{R})-2,3,4,5,6-pentakis(oxidanyl)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 
A1AIS "Create component" 2024-03-22 RCSB 
A1AIS "Initial release"  2024-09-04 RCSB 
# 
