data_IKV
# 
_chem_comp.id                                    IKV 
_chem_comp.name                                  "[(2~{R})-2-hexadecanoyloxy-3-[(2~{S},3~{S},4~{R},5~{R},6~{S})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-propyl] hexadecanoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C41 H78 O10" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-03-29 
_chem_comp.pdbx_modified_date                    2023-02-03 
_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                        731.052 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IKV 
_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        7Z6Q 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
IKV C4  C1  C 0 1 N N N 141.284 177.759 159.027 15.836  -4.824 -0.216 C4  IKV 1   
IKV C5  C2  C 0 1 N N N 140.908 178.484 160.296 14.530  -4.375 -0.875 C5  IKV 2   
IKV C6  C3  C 0 1 N N N 139.430 178.692 160.491 13.581  -3.830 0.193  C6  IKV 3   
IKV C7  C4  C 0 1 N N N 139.057 179.146 161.879 12.275  -3.381 -0.466 C7  IKV 4   
IKV C8  C5  C 0 1 N N N 138.053 180.270 161.924 11.325  -2.836 0.603  C8  IKV 5   
IKV C10 C6  C 0 1 N N N 135.568 180.518 161.500 9.070   -1.842 1.013  C10 IKV 6   
IKV C13 C7  C 0 1 N N N 136.406 183.975 162.322 5.509   -0.399 0.764  C13 IKV 7   
IKV C15 C8  C 0 1 N N N 134.794 185.717 163.143 3.253   0.595  1.173  C15 IKV 8   
IKV C17 C9  C 0 1 N N N 131.363 186.925 162.681 0.257   2.089  2.943  C17 IKV 9   
IKV C20 C10 C 0 1 N N S 129.920 189.455 159.962 0.381   3.900  -0.803 C20 IKV 10  
IKV C21 C11 C 0 1 N N S 128.556 189.157 159.367 1.119   3.123  -1.897 C21 IKV 11  
IKV C22 C12 C 0 1 N N R 128.325 190.045 158.163 1.502   4.085  -3.026 C22 IKV 12  
IKV C24 C13 C 0 1 N N S 130.801 190.129 157.850 1.563   5.918  -1.332 C24 IKV 13  
IKV C26 C14 C 0 1 N N N 130.418 183.900 161.605 -3.130  1.477  1.818  C26 IKV 14  
IKV C28 C15 C 0 1 N N N 131.100 182.084 160.024 -5.429  0.647  1.398  C28 IKV 15  
IKV C1  C16 C 0 1 N N N 142.988 175.388 158.659 19.041  -6.364 -1.695 C1  IKV 16  
IKV O1  O1  O 0 1 N N N 133.614 186.677 161.282 2.661   1.154  3.384  O1  IKV 17  
IKV C2  C17 C 0 1 N N N 141.580 175.451 158.119 18.091  -5.818 -0.626 C2  IKV 18  
IKV O2  O2  O 0 1 N N N 132.498 186.144 163.113 1.105   1.586  1.877  O2  IKV 19  
IKV C3  C18 C 0 1 N N N 140.691 176.386 158.883 16.785  -5.370 -1.285 C3  IKV 20  
IKV O3  O3  O 0 1 N N N 130.144 188.559 161.008 0.069   3.020  0.279  O3  IKV 21  
IKV O4  O4  O 0 1 N N N 130.935 189.269 158.996 1.212   4.961  -0.331 O4  IKV 22  
IKV O5  O5  O 0 1 N N N 131.572 189.910 155.580 1.653   7.741  0.252  O5  IKV 23  
IKV O6  O6  O 0 1 N N N 129.322 190.809 156.097 2.652   6.165  -3.478 O6  IKV 24  
IKV O7  O7  O 0 1 N N N 127.069 189.749 157.551 2.254   3.383  -4.017 O7  IKV 25  
IKV O8  O8  O 0 1 N N N 127.549 189.313 160.360 0.268   2.097  -2.412 O8  IKV 26  
IKV C9  C19 C 0 1 N N N 136.655 179.837 162.289 10.019  -2.387 -0.056 C9  IKV 27  
IKV O9  O9  O 0 1 N N N 130.980 185.057 161.246 -1.789  1.421  1.803  O9  IKV 28  
IKV O10 O10 O 0 1 N N N 129.317 183.863 162.080 -3.689  2.444  2.278  O10 IKV 29  
IKV C11 C20 C 0 1 N N N 135.085 181.816 162.094 7.764   -1.393 0.354  C11 IKV 30  
IKV C12 C21 C 0 1 N N N 135.621 183.056 161.414 6.815   -0.848 1.423  C12 IKV 31  
IKV C14 C22 C 0 1 N N N 135.971 185.433 162.269 4.560   0.146  1.832  C14 IKV 32  
IKV C16 C23 C 0 1 N N N 133.601 186.233 162.389 2.319   1.132  2.226  C16 IKV 33  
IKV C18 C24 C 0 1 N N R 130.377 186.268 161.757 -1.076  2.559  2.356  C18 IKV 34  
IKV C19 C25 C 0 1 N N N 129.886 187.186 160.666 -0.814  3.583  1.250  C19 IKV 35  
IKV C23 C26 C 0 1 N N R 129.463 189.880 157.166 2.350   5.222  -2.447 C23 IKV 36  
IKV C25 C27 C 0 1 N N N 131.976 189.855 156.944 2.426   7.017  -0.708 C25 IKV 37  
IKV C27 C28 C 0 1 N N N 131.320 182.729 161.352 -3.938  0.333  1.261  C27 IKV 38  
IKV C29 C29 C 0 1 N N N 131.467 180.611 160.036 -6.249  -0.514 0.833  C29 IKV 39  
IKV C30 C30 C 0 1 N N N 130.493 179.735 160.782 -7.740  -0.200 0.971  C30 IKV 40  
IKV C31 C31 C 0 1 N N N 131.146 178.599 161.521 -8.560  -1.361 0.405  C31 IKV 41  
IKV C32 C32 C 0 1 N N N 130.578 177.226 161.193 -10.051 -1.047 0.543  C32 IKV 42  
IKV C33 C33 C 0 1 N N N 131.419 176.092 161.687 -10.871 -2.208 -0.023 C33 IKV 43  
IKV C34 C34 C 0 1 N N N 130.700 175.205 162.652 -12.362 -1.894 0.115  C34 IKV 44  
IKV C35 C35 C 0 1 N N N 130.467 173.935 162.480 -13.182 -3.055 -0.451 C35 IKV 45  
IKV C36 C36 C 0 1 N N N 131.507 172.864 162.392 -14.673 -2.741 -0.313 C36 IKV 46  
IKV C37 C37 C 0 1 N N N 132.778 173.312 161.747 -15.493 -3.903 -0.879 C37 IKV 47  
IKV C38 C38 C 0 1 N N N 133.978 172.449 162.087 -16.985 -3.589 -0.741 C38 IKV 48  
IKV C39 C39 C 0 1 N N N 133.957 171.080 161.454 -17.805 -4.750 -1.307 C39 IKV 49  
IKV C40 C40 C 0 1 N N N 134.970 170.115 162.010 -19.296 -4.436 -1.169 C40 IKV 50  
IKV C41 C41 C 0 1 N N N 136.380 170.331 161.514 -20.116 -5.597 -1.735 C41 IKV 51  
IKV H1  H1  H 0 1 N N N 142.379 177.663 159.000 16.301  -3.974 0.283  H1  IKV 52  
IKV H2  H2  H 0 1 N N N 140.949 178.367 158.174 15.625  -5.604 0.515  H2  IKV 53  
IKV H3  H3  H 0 1 N N N 141.287 177.901 161.148 14.741  -3.595 -1.607 H3  IKV 54  
IKV H4  H4  H 0 1 N N N 141.393 179.471 160.283 14.065  -5.225 -1.375 H4  IKV 55  
IKV H5  H5  H 0 1 N N N 139.089 179.453 159.774 13.370  -4.610 0.924  H5  IKV 56  
IKV H6  H6  H 0 1 N N N 138.916 177.741 160.288 14.046  -2.980 0.693  H6  IKV 57  
IKV H7  H7  H 0 1 N N N 138.634 178.286 162.419 12.486  -2.601 -1.197 H7  IKV 58  
IKV H8  H8  H 0 1 N N N 139.972 179.483 162.387 11.809  -4.231 -0.965 H8  IKV 59  
IKV H9  H9  H 0 1 N N N 138.392 181.005 162.669 11.114  -3.616 1.334  H9  IKV 60  
IKV H10 H10 H 0 1 N N N 138.020 180.742 160.931 11.791  -1.986 1.103  H10 IKV 61  
IKV H11 H11 H 0 1 N N N 134.711 179.831 161.432 8.859   -2.622 1.744  H11 IKV 62  
IKV H12 H12 H 0 1 N N N 135.954 180.724 160.491 9.535   -0.992 1.512  H12 IKV 63  
IKV H13 H13 H 0 1 N N N 136.290 183.619 163.356 5.720   0.381  0.032  H13 IKV 64  
IKV H14 H14 H 0 1 N N N 137.466 183.921 162.033 5.043   -1.249 0.264  H14 IKV 65  
IKV H15 H15 H 0 1 N N N 134.507 184.786 163.655 3.465   1.375  0.442  H15 IKV 66  
IKV H16 H16 H 0 1 N N N 135.087 186.470 163.889 2.788   -0.255 0.674  H16 IKV 67  
IKV H17 H17 H 0 1 N N N 131.753 187.816 162.166 0.075   1.296  3.668  H17 IKV 68  
IKV H18 H18 H 0 1 N N N 130.814 187.234 163.583 0.752   2.926  3.436  H18 IKV 69  
IKV H19 H19 H 0 1 N N N 129.929 190.491 160.331 -0.541  4.314  -1.212 H19 IKV 70  
IKV H20 H20 H 0 1 N N N 128.560 188.113 159.021 2.020   2.673  -1.479 H20 IKV 71  
IKV H21 H21 H 0 1 N N N 128.323 191.090 158.505 0.599   4.496  -3.476 H21 IKV 72  
IKV H22 H22 H 0 1 N N N 130.840 191.181 158.170 0.657   6.359  -1.748 H22 IKV 73  
IKV H23 H23 H 0 1 N N N 131.719 182.598 159.274 -5.675  0.788  2.451  H23 IKV 74  
IKV H24 H24 H 0 1 N N N 130.038 182.183 159.753 -5.661  1.559  0.847  H24 IKV 75  
IKV H25 H25 H 0 1 N N N 143.582 174.687 158.054 19.252  -5.583 -2.426 H25 IKV 76  
IKV H26 H26 H 0 1 N N N 143.443 176.388 158.613 19.971  -6.683 -1.225 H26 IKV 77  
IKV H27 H27 H 0 1 N N N 142.965 175.043 159.703 18.576  -7.213 -2.194 H27 IKV 78  
IKV H28 H28 H 0 1 N N N 141.623 175.787 157.073 17.880  -6.598 0.105  H28 IKV 79  
IKV H29 H29 H 0 1 N N N 141.144 174.442 158.162 18.557  -4.968 -0.127 H29 IKV 80  
IKV H30 H30 H 0 1 N N N 139.731 176.471 158.353 16.320  -6.219 -1.785 H30 IKV 81  
IKV H31 H31 H 0 1 N N N 140.521 175.969 159.886 16.997  -4.589 -2.016 H31 IKV 82  
IKV H32 H32 H 0 1 N N N 132.320 189.736 155.021 2.138   8.455  0.688  H32 IKV 83  
IKV H33 H33 H 0 1 N N N 128.491 190.666 155.660 3.150   5.792  -4.218 H33 IKV 84  
IKV H34 H34 H 0 1 N N N 126.373 189.857 158.188 1.779   2.644  -4.422 H34 IKV 85  
IKV H35 H35 H 0 1 N N N 127.735 188.738 161.093 -0.018  1.454  -1.749 H35 IKV 86  
IKV H36 H36 H 0 1 N N N 136.494 180.055 163.355 10.231  -1.607 -0.787 H36 IKV 87  
IKV H37 H37 H 0 1 N N N 136.575 178.753 162.120 9.554   -3.237 -0.555 H37 IKV 88  
IKV H38 H38 H 0 1 N N N 135.390 181.845 163.150 7.975   -0.613 -0.377 H38 IKV 89  
IKV H39 H39 H 0 1 N N N 133.987 181.836 162.029 7.299   -2.243 -0.146 H39 IKV 90  
IKV H40 H40 H 0 1 N N N 136.279 182.740 160.591 7.280   0.002  1.922  H40 IKV 91  
IKV H41 H41 H 0 1 N N N 134.769 183.620 161.006 6.604   -1.628 2.154  H41 IKV 92  
IKV H42 H42 H 0 1 N N N 136.812 186.063 162.596 4.348   -0.634 2.563  H42 IKV 93  
IKV H43 H43 H 0 1 N N N 135.707 185.684 161.231 5.025   0.996  2.332  H43 IKV 94  
IKV H44 H44 H 0 1 N N N 129.503 185.983 162.361 -1.677  3.018  3.141  H44 IKV 95  
IKV H45 H45 H 0 1 N N N 128.803 187.043 160.533 -0.358  4.475  1.682  H45 IKV 96  
IKV H46 H46 H 0 1 N N N 130.406 186.943 159.727 -1.756  3.852  0.773  H46 IKV 97  
IKV H47 H47 H 0 1 N N N 129.449 188.851 156.779 3.276   4.817  -2.040 H47 IKV 98  
IKV H48 H48 H 0 1 N N N 132.378 188.855 157.163 3.288   6.567  -0.216 H48 IKV 99  
IKV H49 H49 H 0 1 N N N 132.755 190.610 157.122 2.767   7.698  -1.488 H49 IKV 100 
IKV H50 H50 H 0 1 N N N 131.145 181.979 162.137 -3.691  0.193  0.208  H50 IKV 101 
IKV H51 H51 H 0 1 N N N 132.363 183.076 161.402 -3.706  -0.578 1.813  H51 IKV 102 
IKV H52 H52 H 0 1 N N N 131.518 180.260 158.995 -6.003  -0.654 -0.220 H52 IKV 103 
IKV H53 H53 H 0 1 N N N 132.455 180.506 160.507 -6.017  -1.425 1.385  H53 IKV 104 
IKV H54 H54 H 0 1 N N N 129.953 180.358 161.510 -7.986  -0.060 2.023  H54 IKV 105 
IKV H55 H55 H 0 1 N N N 129.779 179.314 160.058 -7.972  0.711  0.419  H55 IKV 106 
IKV H56 H56 H 0 1 N N N 132.217 178.597 161.271 -8.314  -1.501 -0.647 H56 IKV 107 
IKV H57 H57 H 0 1 N N N 131.022 178.774 162.600 -8.328  -2.272 0.957  H57 IKV 108 
IKV H58 H58 H 0 1 N N N 129.581 177.144 161.651 -10.297 -0.907 1.595  H58 IKV 109 
IKV H59 H59 H 0 1 N N N 130.487 177.140 160.100 -10.283 -0.136 -0.009 H59 IKV 110 
IKV H60 H60 H 0 1 N N N 131.734 175.487 160.824 -10.625 -2.348 -1.075 H60 IKV 111 
IKV H61 H61 H 0 1 N N N 132.307 176.507 162.187 -10.639 -3.119 0.529  H61 IKV 112 
IKV H62 H62 H 0 1 N N N 131.271 175.272 163.590 -12.608 -1.754 1.167  H62 IKV 113 
IKV H63 H63 H 0 1 N N N 129.711 175.666 162.791 -12.594 -0.983 -0.437 H63 IKV 114 
IKV H64 H64 H 0 1 N N N 129.901 173.868 161.539 -12.936 -3.195 -1.503 H64 IKV 115 
IKV H65 H65 H 0 1 N N N 129.819 173.642 163.319 -12.950 -3.967 0.101  H65 IKV 116 
IKV H66 H66 H 0 1 N N N 131.096 172.028 161.806 -14.920 -2.601 0.739  H66 IKV 117 
IKV H67 H67 H 0 1 N N N 131.737 172.519 163.411 -14.905 -1.830 -0.865 H67 IKV 118 
IKV H68 H68 H 0 1 N N N 132.988 174.341 162.074 -15.247 -4.043 -1.931 H68 IKV 119 
IKV H69 H69 H 0 1 N N N 132.637 173.295 160.656 -15.262 -4.814 -0.327 H69 IKV 120 
IKV H70 H70 H 0 1 N N N 134.013 172.323 163.179 -17.231 -3.448 0.311  H70 IKV 121 
IKV H71 H71 H 0 1 N N N 134.885 172.971 161.748 -17.216 -2.678 -1.293 H71 IKV 122 
IKV H72 H72 H 0 1 N N N 134.150 171.197 160.377 -17.559 -4.890 -2.359 H72 IKV 123 
IKV H73 H73 H 0 1 N N N 132.956 170.649 161.602 -17.573 -5.661 -0.755 H73 IKV 124 
IKV H74 H74 H 0 1 N N N 134.973 170.213 163.106 -19.542 -4.296 -0.116 H74 IKV 125 
IKV H75 H75 H 0 1 N N N 134.661 169.096 161.734 -19.528 -3.525 -1.721 H75 IKV 126 
IKV H76 H76 H 0 1 N N N 137.048 169.585 161.970 -19.870 -5.737 -2.787 H76 IKV 127 
IKV H77 H77 H 0 1 N N N 136.404 170.224 160.419 -19.884 -6.508 -1.183 H77 IKV 128 
IKV H78 H78 H 0 1 N N N 136.715 171.341 161.791 -21.178 -5.373 -1.637 H78 IKV 129 
# 
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 
IKV O5  C25 SING N N 1   
IKV O6  C23 SING N N 2   
IKV C25 C24 SING N N 3   
IKV C23 C24 SING N N 4   
IKV C23 C22 SING N N 5   
IKV O7  C22 SING N N 6   
IKV C24 O4  SING N N 7   
IKV C2  C1  SING N N 8   
IKV C2  C3  SING N N 9   
IKV C22 C21 SING N N 10  
IKV C3  C4  SING N N 11  
IKV O4  C20 SING N N 12  
IKV C4  C5  SING N N 13  
IKV C21 C20 SING N N 14  
IKV C21 O8  SING N N 15  
IKV C20 O3  SING N N 16  
IKV C28 C29 SING N N 17  
IKV C28 C27 SING N N 18  
IKV C29 C30 SING N N 19  
IKV C5  C6  SING N N 20  
IKV C6  C7  SING N N 21  
IKV C19 O3  SING N N 22  
IKV C19 C18 SING N N 23  
IKV C30 C31 SING N N 24  
IKV C32 C31 SING N N 25  
IKV C32 C33 SING N N 26  
IKV O9  C26 SING N N 27  
IKV O9  C18 SING N N 28  
IKV O1  C16 DOUB N N 29  
IKV C27 C26 SING N N 30  
IKV C12 C11 SING N N 31  
IKV C12 C13 SING N N 32  
IKV C39 C40 SING N N 33  
IKV C39 C38 SING N N 34  
IKV C10 C11 SING N N 35  
IKV C10 C9  SING N N 36  
IKV C41 C40 SING N N 37  
IKV C26 O10 DOUB N N 38  
IKV C33 C34 SING N N 39  
IKV C37 C38 SING N N 40  
IKV C37 C36 SING N N 41  
IKV C18 C17 SING N N 42  
IKV C7  C8  SING N N 43  
IKV C8  C9  SING N N 44  
IKV C14 C13 SING N N 45  
IKV C14 C15 SING N N 46  
IKV C16 O2  SING N N 47  
IKV C16 C15 SING N N 48  
IKV C36 C35 SING N N 49  
IKV C35 C34 SING N N 50  
IKV C17 O2  SING N N 51  
IKV C4  H1  SING N N 52  
IKV C4  H2  SING N N 53  
IKV C5  H3  SING N N 54  
IKV C5  H4  SING N N 55  
IKV C6  H5  SING N N 56  
IKV C6  H6  SING N N 57  
IKV C7  H7  SING N N 58  
IKV C7  H8  SING N N 59  
IKV C8  H9  SING N N 60  
IKV C8  H10 SING N N 61  
IKV C10 H11 SING N N 62  
IKV C10 H12 SING N N 63  
IKV C13 H13 SING N N 64  
IKV C13 H14 SING N N 65  
IKV C15 H15 SING N N 66  
IKV C15 H16 SING N N 67  
IKV C17 H17 SING N N 68  
IKV C17 H18 SING N N 69  
IKV C20 H19 SING N N 70  
IKV C21 H20 SING N N 71  
IKV C22 H21 SING N N 72  
IKV C24 H22 SING N N 73  
IKV C28 H23 SING N N 74  
IKV C28 H24 SING N N 75  
IKV C1  H25 SING N N 76  
IKV C1  H26 SING N N 77  
IKV C1  H27 SING N N 78  
IKV C2  H28 SING N N 79  
IKV C2  H29 SING N N 80  
IKV C3  H30 SING N N 81  
IKV C3  H31 SING N N 82  
IKV O5  H32 SING N N 83  
IKV O6  H33 SING N N 84  
IKV O7  H34 SING N N 85  
IKV O8  H35 SING N N 86  
IKV C9  H36 SING N N 87  
IKV C9  H37 SING N N 88  
IKV C11 H38 SING N N 89  
IKV C11 H39 SING N N 90  
IKV C12 H40 SING N N 91  
IKV C12 H41 SING N N 92  
IKV C14 H42 SING N N 93  
IKV C14 H43 SING N N 94  
IKV C18 H44 SING N N 95  
IKV C19 H45 SING N N 96  
IKV C19 H46 SING N N 97  
IKV C23 H47 SING N N 98  
IKV C25 H48 SING N N 99  
IKV C25 H49 SING N N 100 
IKV C27 H50 SING N N 101 
IKV C27 H51 SING N N 102 
IKV C29 H52 SING N N 103 
IKV C29 H53 SING N N 104 
IKV C30 H54 SING N N 105 
IKV C30 H55 SING N N 106 
IKV C31 H56 SING N N 107 
IKV C31 H57 SING N N 108 
IKV C32 H58 SING N N 109 
IKV C32 H59 SING N N 110 
IKV C33 H60 SING N N 111 
IKV C33 H61 SING N N 112 
IKV C34 H62 SING N N 113 
IKV C34 H63 SING N N 114 
IKV C35 H64 SING N N 115 
IKV C35 H65 SING N N 116 
IKV C36 H66 SING N N 117 
IKV C36 H67 SING N N 118 
IKV C37 H68 SING N N 119 
IKV C37 H69 SING N N 120 
IKV C38 H70 SING N N 121 
IKV C38 H71 SING N N 122 
IKV C39 H72 SING N N 123 
IKV C39 H73 SING N N 124 
IKV C40 H74 SING N N 125 
IKV C40 H75 SING N N 126 
IKV C41 H76 SING N N 127 
IKV C41 H77 SING N N 128 
IKV C41 H78 SING N N 129 
# 
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 
IKV InChI            InChI                1.06  "InChI=1S/C41H78O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(43)48-32-34(33-49-41-40(47)39(46)38(45)35(31-42)51-41)50-37(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,38-42,45-47H,3-33H2,1-2H3/t34-,35-,38-,39+,40-,41-/m0/s1" 
IKV InChIKey         InChI                1.06  DFUALJIUMYYHRG-DWBMWBIPSA-N                                                                                                                                                                                                              
IKV SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCC"                                                                                                                                        
IKV SMILES           CACTVS               3.385 "CCCCCCCCCCCCCCCC(=O)OC[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCCCCCCCCCCCC"                                                                                                                                                  
IKV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O)OC(=O)CCCCCCCCCCCCCCC"                                                                                                                                      
IKV SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)OC(=O)CCCCCCCCCCCCCCC"                                                                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           IKV 
_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-[(2~{S},3~{S},4~{R},5~{R},6~{S})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]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 
IKV "Create component"  2022-03-29 PDBE 
IKV "Modify descriptor" 2022-08-22 RCSB 
IKV "Initial release"   2023-02-08 RCSB 
# 
