data_LYI
# 
_chem_comp.id                                    LYI 
_chem_comp.name                                  "[(2~{R})-1-octadecoxy-3-[oxidanyl-[(2~{R},3~{R},5~{S},6~{R})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C47 H85 O12 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-21 
_chem_comp.pdbx_modified_date                    2023-12-15 
_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                        873.144 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LYI 
_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        8K9T 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
LYI C2  C1  C 0 1 N N R N N N 127.888 131.259 117.616 -5.102  5.318  -0.389 C2  LYI 1   
LYI C7  C2  C 0 1 N N S N N N 130.092 132.322 117.126 -3.860  5.523  -2.546 C7  LYI 2   
LYI O8  O1  O 0 1 N N N N N N 131.073 132.468 116.120 -3.926  5.303  -3.957 O8  LYI 3   
LYI C9  C3  C 0 1 N N R N N N 130.698 131.594 118.304 -2.703  4.713  -1.958 C9  LYI 4   
LYI O1  O2  O 0 1 N N N N N N 126.863 130.435 117.099 -6.330  4.905  0.216  O1  LYI 5   
LYI C3  C4  C 0 1 N N R N N N 128.507 130.587 118.823 -3.946  4.507  0.200  C3  LYI 6   
LYI O4  O3  O 0 1 N N N N N N 129.035 129.322 118.465 -4.160  3.118  -0.056 O4  LYI 7   
LYI C5  C5  C 0 1 N N N N N N 128.927 131.548 116.552 -5.174  5.082  -1.899 C5  LYI 8   
LYI O6  O4  O 0 1 N N N N N N 128.354 132.331 115.519 -6.254  5.839  -2.449 O6  LYI 9   
LYI O10 O5  O 0 1 N N N N N N 131.729 132.500 118.708 -1.476  5.126  -2.562 O10 LYI 10  
LYI CA4 C6  C 0 1 N N N N N N 129.632 131.438 119.370 -2.632  4.949  -0.448 CA4 LYI 11  
LYI OA5 O6  O 0 1 N N N N N N 130.157 130.790 120.542 -1.552  4.192  0.102  OA5 LYI 12  
LYI PA6 P1  P 0 1 N N N N N N 129.708 131.267 121.955 -0.314  4.867  0.880  PA6 LYI 13  
LYI OA7 O7  O 0 1 N N N N N N 129.602 129.873 122.663 0.640   3.714  1.473  OA7 LYI 14  
LYI CA8 C7  C 0 1 N N N N N N 128.404 129.094 122.470 1.770   3.990  2.304  CA8 LYI 15  
LYI CA9 C8  C 0 1 N N R N N N 128.761 127.670 122.745 2.452   2.676  2.689  CA9 LYI 16  
LYI OB0 O8  O 0 1 N N N N N N 127.516 126.937 122.930 2.996   2.046  1.500  OB0 LYI 17  
LYI CB1 C9  C 0 1 N N N N N N 127.514 125.636 122.617 4.255   2.365  1.162  CB1 LYI 18  
LYI CB2 C10 C 0 1 N N N N N N 126.185 125.014 122.894 4.887   1.750  -0.060 CB2 LYI 19  
LYI CB3 C11 C 0 1 N N N N N N 126.341 123.578 123.363 6.314   2.278  -0.217 CB3 LYI 20  
LYI CB4 C12 C 0 1 N N N N N N 126.609 123.448 124.853 6.956   1.654  -1.458 CB4 LYI 21  
LYI CB5 C13 C 0 1 N N N N N N 125.637 124.238 125.639 8.362   2.173  -1.612 CB5 LYI 22  
LYI CB6 C14 C 0 1 N N N N N N 124.661 123.770 126.379 9.358   1.335  -1.750 CB6 LYI 23  
LYI CB7 C15 C 0 1 N N N N N N 124.311 122.348 126.668 9.086   -0.138 -1.919 CB7 LYI 24  
LYI CB8 C16 C 0 1 N N N N N N 123.877 122.195 128.083 9.783   -0.639 -3.158 CB8 LYI 25  
LYI CB9 C17 C 0 1 N N N N N N 123.037 121.333 128.597 10.570  -1.684 -3.089 CB9 LYI 26  
LYI CC0 C18 C 0 1 N N N N N N 122.325 120.218 127.922 10.652  -2.484 -1.814 CC0 LYI 27  
LYI CC1 C19 C 0 1 N N N N N N 122.224 119.085 128.874 10.382  -3.936 -2.114 CC1 LYI 28  
LYI CC2 C20 C 0 1 N N N N N N 121.451 118.044 128.809 11.234  -4.853 -1.729 CC2 LYI 29  
LYI CC3 C21 C 0 1 N N N N N N 120.484 117.699 127.752 12.390  -4.481 -0.836 CC3 LYI 30  
LYI CC4 C22 C 0 1 N N N N N N 120.982 116.429 127.181 12.397  -5.376 0.376  CC4 LYI 31  
LYI CC5 C23 C 0 1 N N N N N N 120.266 115.418 126.807 13.480  -6.042 0.692  CC5 LYI 32  
LYI CC6 C24 C 0 1 N N N N N N 118.814 115.341 126.908 14.764  -5.791 -0.055 CC6 LYI 33  
LYI CC7 C25 C 0 1 N N N N N N 118.235 114.563 125.781 15.886  -5.496 0.943  CC7 LYI 34  
LYI CC8 C26 C 0 1 N N N N N N 117.912 113.152 126.142 17.190  -5.240 0.184  CC8 LYI 35  
LYI CC9 C27 C 0 1 N N N N N N 116.498 112.935 126.546 18.311  -4.946 1.183  CC9 LYI 36  
LYI CD0 C28 C 0 1 N N N N N N 115.631 112.716 125.385 19.615  -4.690 0.424  CD0 LYI 37  
LYI OD1 O9  O 0 1 N N N N N N 128.465 125.051 122.173 4.883   3.145  1.839  OD1 LYI 38  
LYI CD2 C29 C 0 1 N N N N N N 129.559 127.562 124.018 1.430   1.742  3.339  CD2 LYI 39  
LYI OD3 O10 O 0 1 N N N N N N 128.855 128.203 125.065 0.316   1.569  2.461  OD3 LYI 40  
LYI CD4 C30 C 0 1 N N N N N N 129.239 127.773 126.349 -0.702  0.709  2.976  CD4 LYI 41  
LYI CD5 C31 C 0 1 N N N N N N 128.000 127.529 127.163 -1.839  0.598  1.957  CD5 LYI 42  
LYI CD6 C32 C 0 1 N N N N N N 128.123 128.015 128.593 -2.929  -0.323 2.509  CD6 LYI 43  
LYI CD7 C33 C 0 1 N N N N N N 128.149 126.895 129.610 -4.065  -0.434 1.490  CD7 LYI 44  
LYI CD8 C34 C 0 1 N N N N N N 126.811 126.621 130.264 -5.156  -1.355 2.041  CD8 LYI 45  
LYI CD9 C35 C 0 1 N N N N N N 126.092 125.404 129.716 -6.292  -1.467 1.023  CD9 LYI 46  
LYI CE0 C36 C 0 1 N N N N N N 125.113 124.797 130.691 -7.383  -2.387 1.574  CE0 LYI 47  
LYI CE1 C37 C 0 1 N N N N N N 125.749 123.812 131.646 -8.519  -2.499 0.555  CE1 LYI 48  
LYI CE2 C38 C 0 1 N N N N N N 124.800 122.738 132.129 -9.609  -3.420 1.107  CE2 LYI 49  
LYI CE3 C39 C 0 1 N N N N N N 124.302 122.963 133.535 -10.746 -3.531 0.088  CE3 LYI 50  
LYI CE4 C40 C 0 1 N N N N N N 125.396 123.324 134.516 -11.836 -4.452 0.640  CE4 LYI 51  
LYI CE5 C41 C 0 1 N N N N N N 124.901 124.024 135.766 -12.972 -4.563 -0.379 CE5 LYI 52  
LYI CE6 C42 C 0 1 N N N N N N 125.133 123.239 137.044 -14.063 -5.484 0.172  CE6 LYI 53  
LYI CE7 C43 C 0 1 N N N N N N 123.859 122.879 137.780 -15.199 -5.595 -0.846 CE7 LYI 54  
LYI CE8 C44 C 0 1 N N N N N N 123.994 122.855 139.284 -16.290 -6.516 -0.295 CE8 LYI 55  
LYI CE9 C45 C 0 1 N N N N N N 123.657 124.167 139.960 -17.426 -6.628 -1.313 CE9 LYI 56  
LYI CF0 C46 C 0 1 N N N N N N 122.902 124.020 141.270 -18.517 -7.548 -0.762 CF0 LYI 57  
LYI CF1 C47 C 0 1 N N N N N N 123.271 125.074 142.291 -19.653 -7.660 -1.781 CF1 LYI 58  
LYI OF2 O11 O 0 1 N N N N N N 128.353 131.840 121.899 -0.825  5.704  1.989  OF2 LYI 59  
LYI OF3 O12 O 0 1 N N N N N N 130.801 132.023 122.575 0.525   5.786  -0.142 OF3 LYI 60  
LYI H1  H1  H 0 1 N N N N N N 127.458 132.217 117.942 -4.939  6.378  -0.194 H1  LYI 61  
LYI H2  H2  H 0 1 N N N N N N 129.736 133.308 117.460 -3.697  6.583  -2.352 H2  LYI 62  
LYI H3  H3  H 0 1 N N N N N N 131.813 132.953 116.466 -4.638  5.787  -4.397 H3  LYI 63  
LYI H4  H4  H 0 1 N N N N N N 131.098 130.615 118.000 -2.866  3.653  -2.153 H4  LYI 64  
LYI H5  H5  H 0 1 N N N N N N 126.221 130.264 117.778 -7.107  5.378  -0.110 H5  LYI 65  
LYI H6  H6  H 0 1 N N N N N N 127.737 130.472 119.600 -3.895  4.675  1.276  H6  LYI 66  
LYI H7  H7  H 0 1 N N N N N N 129.420 128.911 119.230 -4.976  2.768  0.326  H7  LYI 67  
LYI H8  H8  H 0 1 N N N N N N 129.297 130.595 116.147 -5.336  4.022  -2.094 H8  LYI 68  
LYI H9  H9  H 0 1 N N N N N N 127.617 131.866 115.140 -7.120  5.611  -2.083 H9  LYI 69  
LYI H10 H10 H 0 1 N N N N N N 132.190 132.142 119.458 -1.450  5.005  -3.522 H10 LYI 70  
LYI H11 H11 H 0 1 N N N N N N 129.238 132.431 119.631 -2.469  6.009  -0.253 H11 LYI 71  
LYI H12 H12 H 0 1 N N N N N N 127.620 129.428 123.165 2.475   4.621  1.762  H12 LYI 72  
LYI H13 H13 H 0 1 N N N N N N 128.046 129.201 121.435 1.440   4.506  3.205  H13 LYI 73  
LYI H14 H14 H 0 1 N N N N N N 129.336 127.254 121.904 3.259   2.879  3.394  H14 LYI 74  
LYI H15 H15 H 0 1 N N N N N N 125.673 125.594 123.676 4.910   0.666  0.049  H15 LYI 75  
LYI H16 H16 H 0 1 N N N N N N 125.583 125.028 121.974 4.303   2.014  -0.942 H16 LYI 76  
LYI H17 H17 H 0 1 N N N N N N 125.415 123.033 123.128 6.291   3.362  -0.326 H17 LYI 77  
LYI H18 H18 H 0 1 N N N N N N 127.182 123.124 122.818 6.898   2.014  0.665  H18 LYI 78  
LYI H19 H19 H 0 1 N N N N N N 126.529 122.390 125.142 6.979   0.570  -1.349 H19 LYI 79  
LYI H20 H20 H 0 1 N N N N N N 127.625 123.811 125.068 6.372   1.918  -2.340 H20 LYI 80  
LYI H21 H21 H 0 1 N N N N N N 125.742 125.312 125.599 8.548   3.237  -1.609 H21 LYI 81  
LYI H22 H22 H 0 1 N N N N N N 124.026 124.512 126.841 10.375  1.698  -1.742 H22 LYI 82  
LYI H23 H23 H 0 1 N N N N N N 123.493 122.034 126.003 9.459   -0.679 -1.049 H23 LYI 83  
LYI H24 H24 H 0 1 N N N N N N 125.193 121.715 126.489 8.013   -0.300 -2.015 H24 LYI 84  
LYI H25 H25 H 0 1 N N N N N N 124.316 122.891 128.782 9.634   -0.136 -4.102 H25 LYI 85  
LYI H26 H26 H 0 1 N N N N N N 122.835 121.448 129.652 11.161  -1.972 -3.946 H26 LYI 86  
LYI H27 H27 H 0 1 N N N N N N 121.318 120.545 127.626 11.648  -2.380 -1.383 H27 LYI 87  
LYI H28 H28 H 0 1 N N N N N N 122.886 119.905 127.029 9.909   -2.115 -1.106 H28 LYI 88  
LYI H29 H29 H 0 1 N N N N N N 122.878 119.132 129.732 9.487   -4.220 -2.647 H29 LYI 89  
LYI H30 H30 H 0 1 N N N N N N 121.526 117.346 129.630 11.109  -5.876 -2.051 H30 LYI 90  
LYI H31 H31 H 0 1 N N N N N N 120.455 118.484 126.982 13.325  -4.602 -1.383 H31 LYI 91  
LYI H32 H32 H 0 1 N N N N N N 119.478 117.564 128.176 12.286  -3.442 -0.521 H32 LYI 92  
LYI H33 H33 H 0 1 N N N N N N 122.052 116.336 127.064 11.510  -5.468 0.984  H33 LYI 93  
LYI H34 H34 H 0 1 N N N N N N 120.783 114.567 126.389 13.452  -6.771 1.488  H34 LYI 94  
LYI H35 H35 H 0 1 N N N N N N 118.399 116.360 126.891 15.022  -6.673 -0.641 H35 LYI 95  
LYI H36 H36 H 0 1 N N N N N N 118.546 114.852 127.856 14.637  -4.937 -0.721 H36 LYI 96  
LYI H37 H37 H 0 1 N N N N N N 118.960 114.554 124.954 15.628  -4.614 1.529  H37 LYI 97  
LYI H38 H38 H 0 1 N N N N N N 117.310 115.060 125.453 16.014  -6.349 1.609  H38 LYI 98  
LYI H39 H39 H 0 1 N N N N N N 118.123 112.516 125.270 17.448  -6.122 -0.402 H39 LYI 99  
LYI H40 H40 H 0 1 N N N N N N 118.560 112.853 126.979 17.062  -4.387 -0.481 H40 LYI 100 
LYI H41 H41 H 0 1 N N N N N N 116.144 113.821 127.094 18.053  -4.064 1.769  H41 LYI 101 
LYI H42 H42 H 0 1 N N N N N N 116.446 112.053 127.202 18.439  -5.799 1.848  H42 LYI 102 
LYI H43 H43 H 0 1 N N N N N N 114.596 112.560 125.724 20.414  -4.480 1.135  H43 LYI 103 
LYI H44 H44 H 0 1 N N N N N N 115.672 113.596 124.726 19.873  -5.573 -0.162 H44 LYI 104 
LYI H45 H45 H 0 1 N N N N N N 115.974 111.828 124.834 19.487  -3.837 -0.241 H45 LYI 105 
LYI H46 H46 H 0 1 N N N N N N 129.708 126.502 124.270 1.893   0.775  3.533  H46 LYI 106 
LYI H47 H47 H 0 1 N N N N N N 130.537 128.047 123.881 1.088   2.176  4.279  H47 LYI 107 
LYI H48 H48 H 0 1 N N N N N N 129.820 126.842 126.270 -0.283  -0.280 3.162  H48 LYI 108 
LYI H49 H49 H 0 1 N N N N N N 129.853 128.548 126.831 -1.089  1.121  3.908  H49 LYI 109 
LYI H50 H50 H 0 1 N N N N N N 127.159 128.053 126.686 -2.258  1.587  1.771  H50 LYI 110 
LYI H51 H51 H 0 1 N N N N N N 127.798 126.448 127.177 -1.452  0.186  1.025  H51 LYI 111 
LYI H52 H52 H 0 1 N N N N N N 129.055 128.592 128.686 -2.510  -1.312 2.695  H52 LYI 112 
LYI H53 H53 H 0 1 N N N N N N 127.265 128.667 128.814 -3.316  0.089  3.441  H53 LYI 113 
LYI H54 H54 H 0 1 N N N N N N 128.480 125.976 129.104 -4.485  0.554  1.304  H54 LYI 114 
LYI H55 H55 H 0 1 N N N N N N 128.870 127.160 130.397 -3.679  -0.846 0.558  H55 LYI 115 
LYI H56 H56 H 0 1 N N N N N N 126.978 126.468 131.341 -4.736  -2.344 2.227  H56 LYI 116 
LYI H57 H57 H 0 1 N N N N N N 126.167 127.500 130.114 -5.542  -0.943 2.973  H57 LYI 117 
LYI H58 H58 H 0 1 N N N N N N 125.543 125.702 128.810 -6.711  -0.478 0.837  H58 LYI 118 
LYI H59 H59 H 0 1 N N N N N N 126.843 124.643 129.456 -5.905  -1.879 0.091  H59 LYI 119 
LYI H60 H60 H 0 1 N N N N N N 124.658 125.608 131.278 -6.963  -3.376 1.760  H60 LYI 120 
LYI H61 H61 H 0 1 N N N N N N 124.331 124.274 130.120 -7.769  -1.975 2.506  H61 LYI 121 
LYI H62 H62 H 0 1 N N N N N N 126.592 123.326 131.134 -8.938  -1.510 0.369  H62 LYI 122 
LYI H63 H63 H 0 1 N N N N N N 126.121 124.366 132.520 -8.132  -2.911 -0.377 H63 LYI 123 
LYI H64 H64 H 0 1 N N N N N N 123.933 122.710 131.453 -9.190  -4.408 1.293  H64 LYI 124 
LYI H65 H65 H 0 1 N N N N N N 125.323 121.771 132.095 -9.996  -3.007 2.039  H65 LYI 125 
LYI H66 H66 H 0 1 N N N N N N 123.568 123.782 133.517 -11.165 -2.542 -0.098 H66 LYI 126 
LYI H67 H67 H 0 1 N N N N N N 123.814 122.040 133.883 -10.359 -3.943 -0.844 H67 LYI 127 
LYI H68 H68 H 0 1 N N N N N N 125.908 122.398 134.818 -11.417 -5.441 0.826  H68 LYI 128 
LYI H69 H69 H 0 1 N N N N N N 126.110 123.989 134.008 -12.223 -4.040 1.572  H69 LYI 129 
LYI H70 H70 H 0 1 N N N N N N 125.423 124.988 135.852 -13.392 -3.574 -0.565 H70 LYI 130 
LYI H71 H71 H 0 1 N N N N N N 123.820 124.200 135.659 -12.586 -4.975 -1.311 H71 LYI 131 
LYI H72 H72 H 0 1 N N N N N N 125.661 122.308 136.788 -13.644 -6.473 0.358  H72 LYI 132 
LYI H73 H73 H 0 1 N N N N N N 125.761 123.845 137.714 -14.450 -5.072 1.104  H73 LYI 133 
LYI H74 H74 H 0 1 N N N N N N 123.088 123.618 137.515 -15.619 -4.607 -1.032 H74 LYI 134 
LYI H75 H75 H 0 1 N N N N N N 123.540 121.880 137.447 -14.813 -6.008 -1.778 H75 LYI 135 
LYI H76 H76 H 0 1 N N N N N N 123.319 122.081 139.678 -15.870 -7.505 -0.109 H76 LYI 136 
LYI H77 H77 H 0 1 N N N N N N 125.034 122.596 139.533 -16.676 -6.104 0.637  H77 LYI 137 
LYI H78 H78 H 0 1 N N N N N N 124.597 124.702 140.162 -17.845 -5.639 -1.500 H78 LYI 138 
LYI H79 H79 H 0 1 N N N N N N 123.038 124.761 139.271 -17.039 -7.040 -2.246 H79 LYI 139 
LYI H80 H80 H 0 1 N N N N N N 121.824 124.096 141.063 -18.097 -8.537 -0.576 H80 LYI 140 
LYI H81 H81 H 0 1 N N N N N N 123.125 123.030 141.693 -18.903 -7.136 0.170  H81 LYI 141 
LYI H82 H82 H 0 1 N N N N N N 122.692 124.912 143.212 -20.072 -6.671 -1.967 H82 LYI 142 
LYI H83 H83 H 0 1 N N N N N N 124.345 125.005 142.517 -19.266 -8.072 -2.713 H83 LYI 143 
LYI H84 H84 H 0 1 N N N N N N 123.044 126.071 141.886 -20.430 -8.316 -1.388 H84 LYI 144 
LYI H85 H85 H 0 1 N N N N N N 130.472 132.857 122.889 0.891   5.302  -0.896 H85 LYI 145 
# 
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 
LYI O6  C5  SING N N 1   
LYI O8  C7  SING N N 2   
LYI C5  C7  SING N N 3   
LYI C5  C2  SING N N 4   
LYI O1  C2  SING N N 5   
LYI C7  C9  SING N N 6   
LYI C2  C3  SING N N 7   
LYI C9  O10 SING N N 8   
LYI C9  CA4 SING N N 9   
LYI O4  C3  SING N N 10  
LYI C3  CA4 SING N N 11  
LYI CA4 OA5 SING N N 12  
LYI OA5 PA6 SING N N 13  
LYI OF2 PA6 DOUB N N 14  
LYI PA6 OF3 SING N N 15  
LYI PA6 OA7 SING N N 16  
LYI OD1 CB1 DOUB N N 17  
LYI CA8 OA7 SING N N 18  
LYI CA8 CA9 SING N N 19  
LYI CB1 CB2 SING N N 20  
LYI CB1 OB0 SING N N 21  
LYI CA9 OB0 SING N N 22  
LYI CA9 CD2 SING N N 23  
LYI CB2 CB3 SING N N 24  
LYI CB3 CB4 SING N N 25  
LYI CD2 OD3 SING N N 26  
LYI CB4 CB5 SING N N 27  
LYI OD3 CD4 SING N N 28  
LYI CD0 CC9 SING N N 29  
LYI CB5 CB6 DOUB N Z 30  
LYI CC7 CC8 SING N N 31  
LYI CC7 CC6 SING N N 32  
LYI CC8 CC9 SING N N 33  
LYI CD4 CD5 SING N N 34  
LYI CB6 CB7 SING N N 35  
LYI CB7 CB8 SING N N 36  
LYI CC5 CC6 SING N N 37  
LYI CC5 CC4 DOUB N Z 38  
LYI CD5 CD6 SING N N 39  
LYI CC4 CC3 SING N N 40  
LYI CC3 CC2 SING N N 41  
LYI CC0 CB9 SING N N 42  
LYI CC0 CC1 SING N N 43  
LYI CB8 CB9 DOUB N Z 44  
LYI CD6 CD7 SING N N 45  
LYI CC2 CC1 DOUB N Z 46  
LYI CD7 CD8 SING N N 47  
LYI CD9 CD8 SING N N 48  
LYI CD9 CE0 SING N N 49  
LYI CE0 CE1 SING N N 50  
LYI CE1 CE2 SING N N 51  
LYI CE2 CE3 SING N N 52  
LYI CE3 CE4 SING N N 53  
LYI CE4 CE5 SING N N 54  
LYI CE5 CE6 SING N N 55  
LYI CE6 CE7 SING N N 56  
LYI CE7 CE8 SING N N 57  
LYI CE8 CE9 SING N N 58  
LYI CE9 CF0 SING N N 59  
LYI CF0 CF1 SING N N 60  
LYI C2  H1  SING N N 61  
LYI C7  H2  SING N N 62  
LYI O8  H3  SING N N 63  
LYI C9  H4  SING N N 64  
LYI O1  H5  SING N N 65  
LYI C3  H6  SING N N 66  
LYI O4  H7  SING N N 67  
LYI C5  H8  SING N N 68  
LYI O6  H9  SING N N 69  
LYI O10 H10 SING N N 70  
LYI CA4 H11 SING N N 71  
LYI CA8 H12 SING N N 72  
LYI CA8 H13 SING N N 73  
LYI CA9 H14 SING N N 74  
LYI CB2 H15 SING N N 75  
LYI CB2 H16 SING N N 76  
LYI CB3 H17 SING N N 77  
LYI CB3 H18 SING N N 78  
LYI CB4 H19 SING N N 79  
LYI CB4 H20 SING N N 80  
LYI CB5 H21 SING N N 81  
LYI CB6 H22 SING N N 82  
LYI CB7 H23 SING N N 83  
LYI CB7 H24 SING N N 84  
LYI CB8 H25 SING N N 85  
LYI CB9 H26 SING N N 86  
LYI CC0 H27 SING N N 87  
LYI CC0 H28 SING N N 88  
LYI CC1 H29 SING N N 89  
LYI CC2 H30 SING N N 90  
LYI CC3 H31 SING N N 91  
LYI CC3 H32 SING N N 92  
LYI CC4 H33 SING N N 93  
LYI CC5 H34 SING N N 94  
LYI CC6 H35 SING N N 95  
LYI CC6 H36 SING N N 96  
LYI CC7 H37 SING N N 97  
LYI CC7 H38 SING N N 98  
LYI CC8 H39 SING N N 99  
LYI CC8 H40 SING N N 100 
LYI CC9 H41 SING N N 101 
LYI CC9 H42 SING N N 102 
LYI CD0 H43 SING N N 103 
LYI CD0 H44 SING N N 104 
LYI CD0 H45 SING N N 105 
LYI CD2 H46 SING N N 106 
LYI CD2 H47 SING N N 107 
LYI CD4 H48 SING N N 108 
LYI CD4 H49 SING N N 109 
LYI CD5 H50 SING N N 110 
LYI CD5 H51 SING N N 111 
LYI CD6 H52 SING N N 112 
LYI CD6 H53 SING N N 113 
LYI CD7 H54 SING N N 114 
LYI CD7 H55 SING N N 115 
LYI CD8 H56 SING N N 116 
LYI CD8 H57 SING N N 117 
LYI CD9 H58 SING N N 118 
LYI CD9 H59 SING N N 119 
LYI CE0 H60 SING N N 120 
LYI CE0 H61 SING N N 121 
LYI CE1 H62 SING N N 122 
LYI CE1 H63 SING N N 123 
LYI CE2 H64 SING N N 124 
LYI CE2 H65 SING N N 125 
LYI CE3 H66 SING N N 126 
LYI CE3 H67 SING N N 127 
LYI CE4 H68 SING N N 128 
LYI CE4 H69 SING N N 129 
LYI CE5 H70 SING N N 130 
LYI CE5 H71 SING N N 131 
LYI CE6 H72 SING N N 132 
LYI CE6 H73 SING N N 133 
LYI CE7 H74 SING N N 134 
LYI CE7 H75 SING N N 135 
LYI CE8 H76 SING N N 136 
LYI CE8 H77 SING N N 137 
LYI CE9 H78 SING N N 138 
LYI CE9 H79 SING N N 139 
LYI CF0 H80 SING N N 140 
LYI CF0 H81 SING N N 141 
LYI CF1 H82 SING N N 142 
LYI CF1 H83 SING N N 143 
LYI CF1 H84 SING N N 144 
LYI OF3 H85 SING N N 145 
# 
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 
LYI InChI            InChI                1.06  "InChI=1S/C47H85O12P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-41(48)58-40(39-57-60(54,55)59-47-45(52)43(50)42(49)44(51)46(47)53)38-56-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,40,42-47,49-53H,3-10,12,14-16,18,20-21,23,25-27,29,31-39H2,1-2H3,(H,54,55)/b13-11-,19-17-,24-22-,30-28-/t40-,42-,43-,44+,45-,46-,47-/m1/s1" 
LYI InChIKey         InChI                1.06  WVZYOWMZDZYUMR-MCRWXTICSA-N                                                                                                                                                                                                                                                                                                                                              
LYI SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCCCCCCCCCOC[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)CCC\C=C/C/C=C\C\C=C/C\C=C/CCCCC"                                                                                                                                                                                                                                           
LYI SMILES           CACTVS               3.385 "CCCCCCCCCCCCCCCCCCOC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC"                                                                                                                                                                                                                                                            
LYI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC"                                                                                                                                                                                                                                                      
LYI SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC"                                                                                                                                                                                                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           LYI 
_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-octadecoxy-3-[oxidanyl-[(2~{R},3~{R},5~{S},6~{R})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
LYI "Create component" 2023-08-21 PDBC 
LYI "Initial release"  2023-12-20 RCSB 
# 
