data_A1IKT
# 
_chem_comp.id                                    A1IKT 
_chem_comp.name                                  "[(2R)-2-oxidanyl-3-[oxidanyl-[(2R,3S,5R,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propyl] hexadecanoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H49 O12 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         
;[(2R)-2-hydroxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]-oxyphosphoryl]oxypropyl] hexadecanoate; 1-hexadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)
;
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-13 
_chem_comp.pdbx_modified_date                    2025-03-11 
_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                        572.623 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IKT 
_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        9GE3 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IKT C10 C1  C 0 1 N N N N N N 145.816 128.467 118.246 -8.776  0.082  0.336  C10 A1IKT 1  
A1IKT C15 C2  C 0 1 N N N N N N 147.051 128.270 113.540 -2.524  0.230  -0.493 C15 A1IKT 2  
A1IKT C19 C3  C 0 1 N N N N N N 149.197 129.122 110.657 1.044   0.590  0.723  C19 A1IKT 3  
A1IKT C28 C4  C 0 1 N N R N N N 151.231 127.374 105.535 9.157   -1.503 -0.279 C28 A1IKT 4  
A1IKT C27 C5  C 0 1 N N N N N N 149.829 126.792 105.645 8.710   -0.086 0.083  C27 A1IKT 5  
A1IKT C01 C6  C 0 1 N N N N N N 141.559 125.916 124.515 -19.994 -0.580 -0.614 C01 A1IKT 6  
A1IKT C02 C7  C 0 1 N N N N N N 141.644 127.290 123.890 -18.759 -0.381 0.267  C02 A1IKT 7  
A1IKT C03 C8  C 0 1 N N N N N N 142.816 128.111 124.400 -17.499 -0.465 -0.597 C03 A1IKT 8  
A1IKT C04 C9  C 0 1 N N N N N N 144.111 127.325 124.528 -16.263 -0.265 0.284  C04 A1IKT 9  
A1IKT C05 C10 C 0 1 N N N N N N 145.350 128.129 124.172 -15.003 -0.349 -0.579 C05 A1IKT 10 
A1IKT C06 C11 C 0 1 N N N N N N 145.491 128.349 122.674 -13.767 -0.149 0.301  C06 A1IKT 11 
A1IKT C07 C12 C 0 1 N N N N N N 145.778 127.070 121.902 -12.507 -0.233 -0.562 C07 A1IKT 12 
A1IKT C08 C13 C 0 1 N N N N N N 145.513 127.163 120.407 -11.272 -0.033 0.318  C08 A1IKT 13 
A1IKT C09 C14 C 0 1 N N N N N N 146.199 128.329 119.712 -10.011 -0.117 -0.545 C09 A1IKT 14 
A1IKT C11 C15 C 0 1 N N N N N N 146.357 127.362 117.352 -7.516  -0.002 -0.528 C11 A1IKT 15 
A1IKT C12 C16 C 0 1 N N N N N N 145.615 127.222 116.032 -6.280  0.198  0.353  C12 A1IKT 16 
A1IKT C13 C17 C 0 1 N N N N N N 146.319 126.346 115.008 -5.020  0.114  -0.511 C13 A1IKT 17 
A1IKT C14 C18 C 0 1 N N N N N N 147.485 127.032 114.313 -3.785  0.314  0.370  C14 A1IKT 18 
A1IKT C16 C19 C 0 1 N N N N N N 148.169 128.928 112.785 -1.307  0.427  0.374  C16 A1IKT 19 
A1IKT C20 C20 C 0 1 N N R N N N 148.579 129.503 109.333 2.348   0.519  -0.074 C20 A1IKT 20 
A1IKT C21 C21 C 0 1 N N N N N N 147.891 128.346 108.649 3.538   0.602  0.885  C21 A1IKT 21 
A1IKT C29 C22 C 0 1 N N S N N N 151.268 128.446 104.454 10.636  -1.676 0.072  C29 A1IKT 22 
A1IKT C30 C23 C 0 1 N N N N N N 150.808 127.880 103.118 11.469  -0.662 -0.714 C30 A1IKT 23 
A1IKT C31 C24 C 0 1 N N R N N N 149.411 127.285 103.237 11.022  0.755  -0.352 C31 A1IKT 24 
A1IKT C32 C25 C 0 1 N N R N N N 149.374 126.210 104.314 9.543   0.929  -0.703 C32 A1IKT 25 
A1IKT O17 O1  O 0 1 N N N N N N 148.964 129.693 113.261 -1.435  0.615  1.561  O17 A1IKT 26 
A1IKT O18 O2  O 0 1 N N N N N N 148.171 128.556 111.504 -0.082  0.393  -0.172 O18 A1IKT 27 
A1IKT O22 O3  O 0 1 N N N N N N 148.844 127.664 107.807 4.752   0.419  0.155  O22 A1IKT 28 
A1IKT O24 O4  O 0 1 N N N N N N 147.972 125.349 108.307 6.244   -0.543 1.949  O24 A1IKT 29 
A1IKT O25 O5  O 0 1 N N N N N N 150.291 126.088 109.094 6.492   1.916  1.438  O25 A1IKT 30 
A1IKT O26 O6  O 0 1 N N N N N N 149.835 125.742 106.637 7.328   0.076  -0.244 O26 A1IKT 31 
A1IKT O33 O7  O 0 1 N N N N N N 150.208 125.118 103.943 9.357   0.714  -2.103 O33 A1IKT 32 
A1IKT O34 O8  O 0 1 N N N N N N 149.002 126.742 101.988 11.800  1.702  -1.086 O34 A1IKT 33 
A1IKT O35 O9  O 0 1 N N N N N N 150.818 128.903 102.130 12.850  -0.824 -0.386 O35 A1IKT 34 
A1IKT O36 O10 O 0 1 N N N N N N 152.583 128.975 104.335 11.054  -3.001 -0.266 O36 A1IKT 35 
A1IKT O37 O11 O 0 1 N N N N N N 151.634 127.928 106.782 8.379   -2.450 0.456  O37 A1IKT 36 
A1IKT O38 O12 O 0 1 N N N N N N 149.582 130.045 108.471 2.403   1.609  -0.996 O38 A1IKT 37 
A1IKT P23 P1  P 0 1 N N N N N N 149.207 126.138 108.090 6.205   0.445  0.849  P23 A1IKT 38 
A1IKT H1  H1  H 0 1 N N N N N N 146.203 129.429 117.878 -8.825  1.061  0.813  H1  A1IKT 39 
A1IKT H2  H2  H 0 1 N N N N N N 144.718 128.462 118.175 -8.745  -0.694 1.100  H2  A1IKT 40 
A1IKT H3  H3  H 0 1 N N N N N N 146.637 128.998 114.253 -2.475  -0.748 -0.971 H3  A1IKT 41 
A1IKT H4  H4  H 0 1 N N N N N N 146.272 127.976 112.822 -2.555  1.007  -1.258 H4  A1IKT 42 
A1IKT H5  H5  H 0 1 N N N N N N 149.993 128.380 110.494 1.042   -0.188 1.487  H5  A1IKT 43 
A1IKT H6  H6  H 0 1 N N N N N N 149.622 130.016 111.138 0.963   1.567  1.200  H6  A1IKT 44 
A1IKT H7  H7  H 0 1 N N N N N N 151.920 126.567 105.247 9.015   -1.667 -1.347 H7  A1IKT 45 
A1IKT H8  H8  H 0 1 N N N N N N 149.133 127.589 105.944 8.851   0.078  1.152  H8  A1IKT 46 
A1IKT H9  H9  H 0 1 N N N N N N 140.692 125.378 124.103 -19.946 -1.559 -1.092 H9  A1IKT 47 
A1IKT H10 H10 H 0 1 N N N N N N 142.478 125.355 124.293 -20.892 -0.521 0.001  H10 A1IKT 48 
A1IKT H11 H11 H 0 1 N N N N N N 141.445 126.015 125.605 -20.025 0.196  -1.378 H11 A1IKT 49 
A1IKT H12 H12 H 0 1 N N N N N N 140.714 127.833 124.113 -18.808 0.598  0.744  H12 A1IKT 50 
A1IKT H13 H13 H 0 1 N N N N N N 141.748 127.172 122.801 -18.728 -1.157 1.031  H13 A1IKT 51 
A1IKT H14 H14 H 0 1 N N N N N N 142.984 128.944 123.702 -17.450 -1.443 -1.074 H14 A1IKT 52 
A1IKT H15 H15 H 0 1 N N N N N N 142.554 128.510 125.391 -17.529 0.312  -1.361 H15 A1IKT 53 
A1IKT H16 H16 H 0 1 N N N N N N 144.057 126.455 123.857 -16.312 0.714  0.762  H16 A1IKT 54 
A1IKT H17 H17 H 0 1 N N N N N N 144.207 126.981 125.568 -16.233 -1.041 1.048  H17 A1IKT 55 
A1IKT H18 H18 H 0 1 N N N N N N 146.237 127.589 124.534 -14.954 -1.327 -1.057 H18 A1IKT 56 
A1IKT H19 H19 H 0 1 N N N N N N 145.289 129.109 124.668 -15.033 0.428  -1.344 H19 A1IKT 57 
A1IKT H20 H20 H 0 1 N N N N N N 146.317 129.054 122.501 -13.816 0.829  0.779  H20 A1IKT 58 
A1IKT H21 H21 H 0 1 N N N N N N 144.554 128.783 122.295 -13.737 -0.925 1.065  H21 A1IKT 59 
A1IKT H22 H22 H 0 1 N N N N N N 145.145 126.270 122.314 -12.458 -1.212 -1.040 H22 A1IKT 60 
A1IKT H23 H23 H 0 1 N N N N N N 146.837 126.811 122.048 -12.538 0.544  -1.327 H23 A1IKT 61 
A1IKT H24 H24 H 0 1 N N N N N N 144.428 127.265 120.257 -11.321 0.945  0.796  H24 A1IKT 62 
A1IKT H25 H25 H 0 1 N N N N N N 145.862 126.231 119.938 -11.241 -0.810 1.083  H25 A1IKT 63 
A1IKT H26 H26 H 0 1 N N N N N N 147.287 128.182 119.776 -10.042 0.659  -1.309 H26 A1IKT 64 
A1IKT H27 H27 H 0 1 N N N N N N 145.923 129.257 120.234 -9.963  -1.096 -1.023 H27 A1IKT 65 
A1IKT H28 H28 H 0 1 N N N N N N 146.282 126.408 117.895 -7.467  -0.980 -1.005 H28 A1IKT 66 
A1IKT H29 H29 H 0 1 N N N N N N 147.414 127.578 117.135 -7.546  0.775  -1.292 H29 A1IKT 67 
A1IKT H30 H30 H 0 1 N N N N N N 145.490 128.225 115.599 -6.329  1.177  0.831  H30 A1IKT 68 
A1IKT H31 H31 H 0 1 N N N N N N 144.626 126.785 116.237 -6.250  -0.578 1.117  H31 A1IKT 69 
A1IKT H32 H32 H 0 1 N N N N N N 145.586 126.048 114.244 -4.971  -0.864 -0.988 H32 A1IKT 70 
A1IKT H33 H33 H 0 1 N N N N N N 146.699 125.450 115.521 -5.051  0.891  -1.275 H33 A1IKT 71 
A1IKT H34 H34 H 0 1 N N N N N N 147.946 126.321 113.612 -3.754  -0.463 1.134  H34 A1IKT 72 
A1IKT H35 H35 H 0 1 N N N N N N 148.223 127.330 115.072 -3.833  1.292  0.848  H35 A1IKT 73 
A1IKT H36 H36 H 0 1 N N N N N N 147.822 130.277 109.526 2.388   -0.422 -0.622 H36 A1IKT 74 
A1IKT H37 H37 H 0 1 N N N N N N 147.059 128.722 108.035 3.548   1.579  1.368  H37 A1IKT 75 
A1IKT H38 H38 H 0 1 N N N N N N 147.502 127.649 109.406 3.448   -0.177 1.643  H38 A1IKT 76 
A1IKT H39 H39 H 0 1 N N N N N N 150.574 129.249 104.744 10.777  -1.513 1.141  H39 A1IKT 77 
A1IKT H40 H40 H 0 1 N N N N N N 151.501 127.077 102.826 11.328  -0.826 -1.782 H40 A1IKT 78 
A1IKT H41 H41 H 0 1 N N N N N N 148.720 128.089 103.531 11.163  0.919  0.717  H41 A1IKT 79 
A1IKT H42 H42 H 0 1 N N N N N N 148.336 125.864 104.423 9.224   1.939  -0.445 H42 A1IKT 80 
A1IKT H43 H43 H 0 1 N N N N N N 150.038 125.512 109.806 6.481   2.616  0.770  H43 A1IKT 81 
A1IKT H44 H44 H 0 1 N N N N N N 150.179 124.452 104.620 9.857   1.323  -2.664 H44 A1IKT 82 
A1IKT H45 H45 H 0 1 N N N N N N 148.130 126.374 102.072 12.750  1.650  -0.913 H45 A1IKT 83 
A1IKT H46 H46 H 0 1 N N N N N N 151.692 129.269 102.061 13.203  -1.702 -0.589 H46 A1IKT 84 
A1IKT H47 H47 H 0 1 N N N N N N 152.861 129.326 105.173 11.983  -3.182 -0.070 H47 A1IKT 85 
A1IKT H48 H48 H 0 1 N N N N N N 151.609 127.254 107.451 8.609   -3.372 0.276  H48 A1IKT 86 
A1IKT H49 H49 H 0 1 N N N N N N 150.013 130.773 108.904 2.372   2.480  -0.577 H49 A1IKT 87 
# 
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 
A1IKT O34 C31 SING N N 1  
A1IKT O35 C30 SING N N 2  
A1IKT C30 C31 SING N N 3  
A1IKT C30 C29 SING N N 4  
A1IKT C31 C32 SING N N 5  
A1IKT O33 C32 SING N N 6  
A1IKT C32 C27 SING N N 7  
A1IKT O36 C29 SING N N 8  
A1IKT C29 C28 SING N N 9  
A1IKT C28 C27 SING N N 10 
A1IKT C28 O37 SING N N 11 
A1IKT C27 O26 SING N N 12 
A1IKT O26 P23 SING N N 13 
A1IKT O22 P23 SING N N 14 
A1IKT O22 C21 SING N N 15 
A1IKT P23 O24 DOUB N N 16 
A1IKT P23 O25 SING N N 17 
A1IKT O38 C20 SING N N 18 
A1IKT C21 C20 SING N N 19 
A1IKT C20 C19 SING N N 20 
A1IKT C19 O18 SING N N 21 
A1IKT O18 C16 SING N N 22 
A1IKT C16 O17 DOUB N N 23 
A1IKT C16 C15 SING N N 24 
A1IKT C15 C14 SING N N 25 
A1IKT C14 C13 SING N N 26 
A1IKT C13 C12 SING N N 27 
A1IKT C12 C11 SING N N 28 
A1IKT C11 C10 SING N N 29 
A1IKT C10 C09 SING N N 30 
A1IKT C09 C08 SING N N 31 
A1IKT C08 C07 SING N N 32 
A1IKT C07 C06 SING N N 33 
A1IKT C06 C05 SING N N 34 
A1IKT C02 C03 SING N N 35 
A1IKT C02 C01 SING N N 36 
A1IKT C05 C04 SING N N 37 
A1IKT C03 C04 SING N N 38 
A1IKT C10 H1  SING N N 39 
A1IKT C10 H2  SING N N 40 
A1IKT C15 H3  SING N N 41 
A1IKT C15 H4  SING N N 42 
A1IKT C19 H5  SING N N 43 
A1IKT C19 H6  SING N N 44 
A1IKT C28 H7  SING N N 45 
A1IKT C27 H8  SING N N 46 
A1IKT C01 H9  SING N N 47 
A1IKT C01 H10 SING N N 48 
A1IKT C01 H11 SING N N 49 
A1IKT C02 H12 SING N N 50 
A1IKT C02 H13 SING N N 51 
A1IKT C03 H14 SING N N 52 
A1IKT C03 H15 SING N N 53 
A1IKT C04 H16 SING N N 54 
A1IKT C04 H17 SING N N 55 
A1IKT C05 H18 SING N N 56 
A1IKT C05 H19 SING N N 57 
A1IKT C06 H20 SING N N 58 
A1IKT C06 H21 SING N N 59 
A1IKT C07 H22 SING N N 60 
A1IKT C07 H23 SING N N 61 
A1IKT C08 H24 SING N N 62 
A1IKT C08 H25 SING N N 63 
A1IKT C09 H26 SING N N 64 
A1IKT C09 H27 SING N N 65 
A1IKT C11 H28 SING N N 66 
A1IKT C11 H29 SING N N 67 
A1IKT C12 H30 SING N N 68 
A1IKT C12 H31 SING N N 69 
A1IKT C13 H32 SING N N 70 
A1IKT C13 H33 SING N N 71 
A1IKT C14 H34 SING N N 72 
A1IKT C14 H35 SING N N 73 
A1IKT C20 H36 SING N N 74 
A1IKT C21 H37 SING N N 75 
A1IKT C21 H38 SING N N 76 
A1IKT C29 H39 SING N N 77 
A1IKT C30 H40 SING N N 78 
A1IKT C31 H41 SING N N 79 
A1IKT C32 H42 SING N N 80 
A1IKT O25 H43 SING N N 81 
A1IKT O33 H44 SING N N 82 
A1IKT O34 H45 SING N N 83 
A1IKT O35 H46 SING N N 84 
A1IKT O36 H47 SING N N 85 
A1IKT O37 H48 SING N N 86 
A1IKT O38 H49 SING N N 87 
# 
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 
A1IKT InChI            InChI                1.06  "InChI=1S/C25H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)35-16-18(26)17-36-38(33,34)37-25-23(31)21(29)20(28)22(30)24(25)32/h18,20-26,28-32H,2-17H2,1H3,(H,33,34)/t18-,20-,21-,22+,23-,24-,25-/m1/s1" 
A1IKT InChIKey         InChI                1.06  UOXRPRZMAROFPH-OAOCPRPWSA-N                                                                                                                                                                                 
A1IKT SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O"                                                                                                               
A1IKT SMILES           CACTVS               3.385 "CCCCCCCCCCCCCCCC(=O)OC[CH](O)CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O"                                                                                                                         
A1IKT 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)O"                                                                                                                           
A1IKT SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O"                                                                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1IKT 
_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-oxidanyl-3-[oxidanyl-[(2~{R},3~{S},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 
A1IKT "Create component" 2024-08-13 PDBE 
A1IKT "Initial release"  2025-03-05 RCSB 
A1IKT "Modify synonyms"  2025-03-11 PDBE 
# 
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 A1IKT "[(2R)-2-hydroxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]-oxyphosphoryl]oxypropyl] hexadecanoate" AUTHOR  ? 
2 A1IKT "1-hexadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)"                                                              PUBCHEM ? 
# 
