data_IEP # _chem_comp.id IEP _chem_comp.name "[(2~{S})-1-octadecanoyloxy-3-[oxidanyl-[(1~{R},2~{R},3~{S},4~{S},5~{S},6~{S})-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] icosa-5,8,11,14-tetraenoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C47 H85 O19 P3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-19 _chem_comp.pdbx_modified_date 2018-12-28 _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 1047.088 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IEP _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 5ZM6 _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.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 IEP C01 C1 C 0 1 N N N -35.133 64.099 -2.221 20.427 5.019 -3.360 C01 IEP 1 IEP C02 C2 C 0 1 N N N -35.379 62.622 -2.116 19.597 3.736 -3.438 C02 IEP 2 IEP C03 C3 C 0 1 N N N -34.714 61.805 -1.043 18.167 4.024 -2.977 C03 IEP 3 IEP C04 C4 C 0 1 N N N -34.526 60.336 -1.314 17.338 2.741 -3.055 C04 IEP 4 IEP C05 C5 C 0 1 N N N -35.762 59.459 -1.478 15.908 3.029 -2.595 C05 IEP 5 IEP C06 C6 C 0 1 N N N -35.760 58.261 -2.421 15.078 1.745 -2.673 C06 IEP 6 IEP C07 C7 C 0 1 N N N -36.655 57.079 -2.062 13.648 2.034 -2.212 C07 IEP 7 IEP C08 C8 C 0 1 N N N -36.732 55.908 -3.031 12.819 0.750 -2.290 C08 IEP 8 IEP C09 C9 C 0 1 N N N -37.661 56.049 -4.228 11.389 1.038 -1.829 C09 IEP 9 IEP C10 C10 C 0 1 N N N -37.944 54.777 -5.015 10.560 -0.245 -1.907 C10 IEP 10 IEP C11 C11 C 0 1 N N N -37.818 54.814 -6.530 9.129 0.043 -1.446 C11 IEP 11 IEP C12 C12 C 0 1 N N N -38.212 53.580 -7.328 8.300 -1.240 -1.524 C12 IEP 12 IEP C13 C13 C 0 1 N N N -37.655 53.437 -8.730 6.870 -0.952 -1.063 C13 IEP 13 IEP C14 C14 C 0 1 N N N -38.237 52.403 -9.676 6.041 -2.236 -1.141 C14 IEP 14 IEP C15 C15 C 0 1 N N N -39.642 52.568 -10.258 4.610 -1.948 -0.680 C15 IEP 15 IEP C16 C16 C 0 1 N N N -40.214 53.956 -10.627 3.781 -3.231 -0.758 C16 IEP 16 IEP C17 C17 C 0 1 N N N -40.301 55.114 -9.608 2.379 -2.967 -0.206 C17 IEP 17 IEP C18 C18 C 0 1 N N N -41.075 56.358 -9.973 1.579 -4.243 -0.236 C18 IEP 18 IEP C21 C19 C 0 1 N N N -40.606 58.578 -9.014 -0.461 -5.467 -0.093 C21 IEP 19 IEP C22 C20 C 0 1 N N S -41.678 59.747 -9.245 -1.956 -5.211 0.110 C22 IEP 20 IEP C23 C21 C 0 1 N N N -41.729 60.976 -8.210 -2.183 -4.578 1.484 C23 IEP 21 IEP C29 C22 C 0 1 N N R -44.351 62.484 -9.840 -0.708 0.120 3.375 C29 IEP 22 IEP C30 C23 C 0 1 N N R -45.548 63.398 -9.939 -1.050 1.355 2.539 C30 IEP 23 IEP C31 C24 C 0 1 N N S -46.404 63.369 -11.207 0.008 1.542 1.450 C31 IEP 24 IEP C32 C25 C 0 1 N N S -45.540 63.347 -12.435 1.380 1.731 2.099 C32 IEP 25 IEP C33 C26 C 0 1 N N S -44.709 62.145 -12.350 1.723 0.496 2.935 C33 IEP 26 IEP C34 C27 C 0 1 N N S -43.822 61.956 -11.154 0.664 0.309 4.024 C34 IEP 27 IEP C49 C28 C 0 1 N N N -42.056 58.903 -11.452 -3.718 -4.444 -1.300 C49 IEP 28 IEP C51 C29 C 0 1 N N N -41.608 58.934 -12.934 -4.288 -3.545 -2.367 C51 IEP 29 IEP C52 C30 C 0 1 N N N -40.200 59.429 -13.243 -5.756 -3.904 -2.605 C52 IEP 30 IEP C53 C31 C 0 1 N N N -39.804 60.834 -12.829 -6.334 -2.991 -3.688 C53 IEP 31 IEP C54 C32 C 0 1 N N N -39.708 61.941 -13.878 -7.780 -3.344 -3.924 C54 IEP 32 IEP C55 C33 C 0 1 N N N -40.122 63.326 -13.441 -8.704 -2.420 -3.827 C55 IEP 33 IEP C56 C34 C 0 1 N N N -39.421 64.496 -14.086 -10.150 -2.773 -4.062 C56 IEP 34 IEP C57 C35 C 0 1 N N N -39.695 64.796 -15.542 -10.969 -2.360 -2.866 C57 IEP 35 IEP C58 C36 C 0 1 N N N -38.544 65.222 -16.410 -12.003 -1.571 -3.022 C58 IEP 36 IEP C59 C37 C 0 1 N N N -38.562 64.834 -17.867 -12.822 -1.158 -1.826 C59 IEP 37 IEP C60 C38 C 0 1 N N N -39.913 64.787 -18.552 -12.896 0.346 -1.763 C60 IEP 38 IEP C61 C39 C 0 1 N N N -40.116 65.608 -19.817 -14.061 0.943 -1.719 C61 IEP 39 IEP C62 C40 C 0 1 N N N -41.293 66.582 -19.823 -14.136 2.446 -1.656 C62 IEP 40 IEP C63 C41 C 0 1 N N N -41.641 67.256 -21.151 -14.994 2.954 -2.786 C63 IEP 41 IEP C64 C42 C 0 1 N N N -42.883 68.156 -21.147 -16.034 3.710 -2.530 C64 IEP 42 IEP O19 O1 O 0 1 N N N -42.336 55.999 -10.365 2.116 -5.287 -0.521 O19 IEP 43 IEP O20 O2 O 0 1 N N N -41.187 57.324 -8.963 0.268 -4.220 0.054 O20 IEP 44 IEP O24 O3 O 0 1 N N N -42.670 60.765 -7.220 -1.427 -3.369 1.583 O24 IEP 45 IEP O26 O4 O 0 1 N N N -44.992 60.203 -6.814 -2.974 -1.975 3.009 O26 IEP 46 IEP O27 O5 O 0 1 N N N -44.532 62.362 -6.645 -1.014 -3.070 4.162 O27 IEP 47 IEP O28 O6 O 0 1 N N N -44.611 61.383 -9.004 -0.682 -1.034 2.532 O28 IEP 48 IEP O35 O7 O 0 1 N N N -42.564 62.437 -11.463 0.638 1.463 4.867 O35 IEP 49 IEP O36 O8 O 0 1 N N N -44.261 61.658 -13.456 3.004 0.673 3.542 O36 IEP 50 IEP O38 O9 O 0 1 N N N -43.393 63.300 -15.158 4.756 -0.105 1.743 O38 IEP 51 IEP O39 O10 O 0 1 N N N -45.660 62.260 -15.547 5.450 0.043 4.275 O39 IEP 52 IEP O40 O11 O 0 1 N N N -43.451 61.107 -15.684 3.830 -1.711 3.456 O40 IEP 53 IEP O41 O12 O 0 1 N N N -46.046 63.877 -13.617 2.369 1.906 1.082 O41 IEP 54 IEP O43 O13 O 0 1 N N N -48.273 65.059 -13.546 4.233 3.342 2.254 O43 IEP 55 IEP O44 O14 O 0 1 N N N -48.150 62.565 -13.585 4.183 3.140 -0.366 O44 IEP 56 IEP O45 O15 O 0 1 N N N -47.631 64.060 -15.494 2.407 4.423 0.887 O45 IEP 57 IEP O46 O16 O 0 1 N N N -47.150 62.207 -11.233 0.034 0.389 0.607 O46 IEP 58 IEP O47 O17 O 0 1 N N N -46.281 63.291 -8.780 -2.332 1.179 1.932 O47 IEP 59 IEP O48 O18 O 0 1 N N N -41.739 60.022 -10.711 -2.437 -4.311 -0.923 O48 IEP 60 IEP O50 O19 O 0 1 N N N -43.425 58.760 -11.316 -4.415 -5.286 -0.783 O50 IEP 61 IEP P25 P1 P 0 1 N N N -44.137 61.216 -7.492 -1.555 -2.354 2.826 P25 IEP 62 IEP P37 P2 P 0 1 N N N -44.245 62.105 -14.945 4.251 -0.306 3.258 P37 IEP 63 IEP P42 P3 P 0 1 N N N -47.534 63.888 -14.040 3.279 3.229 0.963 P42 IEP 64 IEP H1 H1 H 0 1 N N N -35.708 64.508 -3.065 19.983 5.779 -4.005 H1 IEP 65 IEP H2 H2 H 0 1 N N N -35.450 64.590 -1.289 20.442 5.380 -2.332 H2 IEP 66 IEP H3 H3 H 0 1 N N N -34.061 64.281 -2.386 21.446 4.814 -3.688 H3 IEP 67 IEP H4 H4 H 0 1 N N N -36.463 62.493 -1.982 19.582 3.376 -4.467 H4 IEP 68 IEP H5 H5 H 0 1 N N N -35.074 62.184 -3.078 20.041 2.977 -2.794 H5 IEP 69 IEP H6 H6 H 0 1 N N N -33.719 62.239 -0.866 18.183 4.385 -1.949 H6 IEP 70 IEP H7 H7 H 0 1 N N N -35.322 61.898 -0.131 17.724 4.783 -3.622 H7 IEP 71 IEP H8 H8 H 0 1 N N N -33.945 59.924 -0.476 17.323 2.380 -4.084 H8 IEP 72 IEP H9 H9 H 0 1 N N N -33.942 60.250 -2.242 17.781 1.982 -2.411 H9 IEP 73 IEP H10 H10 H 0 1 N N N -36.572 60.122 -1.817 15.923 3.389 -1.566 H10 IEP 74 IEP H11 H11 H 0 1 N N N -36.002 59.069 -0.478 15.464 3.788 -3.239 H11 IEP 75 IEP H12 H12 H 0 1 N N N -34.727 57.887 -2.476 15.063 1.385 -3.701 H12 IEP 76 IEP H13 H13 H 0 1 N N N -37.676 57.469 -1.942 13.664 2.394 -1.183 H13 IEP 77 IEP H14 H14 H 0 1 N N N -37.062 55.028 -2.459 12.804 0.390 -3.318 H14 IEP 78 IEP H15 H15 H 0 1 N N N -37.210 56.777 -4.918 11.404 1.399 -0.800 H15 IEP 79 IEP H16 H16 H 0 1 N N N -38.976 54.475 -4.783 10.544 -0.606 -2.935 H16 IEP 80 IEP H17 H17 H 0 1 N N N -36.764 55.026 -6.762 9.145 0.403 -0.417 H17 IEP 81 IEP H18 H18 H 0 1 N N N -39.309 53.578 -7.409 8.285 -1.601 -2.553 H18 IEP 82 IEP H19 H19 H 0 1 N N N -36.585 53.204 -8.624 6.885 -0.592 -0.035 H19 IEP 83 IEP H20 H20 H 0 1 N N N -38.234 51.446 -9.133 6.025 -2.596 -2.170 H20 IEP 84 IEP H21 H21 H 0 1 N N N -37.549 52.341 -10.532 6.484 -2.995 -0.497 H21 IEP 85 IEP H22 H22 H 0 1 N N N -40.334 52.135 -9.521 4.626 -1.587 0.348 H22 IEP 86 IEP H23 H23 H 0 1 N N N -39.666 51.969 -11.180 4.167 -1.189 -1.325 H23 IEP 87 IEP H24 H24 H 0 1 N N N -39.600 54.328 -11.461 3.707 -3.553 -1.797 H24 IEP 88 IEP H25 H25 H 0 1 N N N -40.760 54.706 -8.696 2.455 -2.610 0.822 H25 IEP 89 IEP H27 H27 H 0 1 N N N -39.881 58.597 -9.841 -0.111 -6.183 0.652 H27 IEP 90 IEP H28 H28 H 0 1 N N N -40.083 58.763 -8.064 -0.294 -5.871 -1.091 H28 IEP 91 IEP H29 H29 H 0 1 N N N -42.630 59.234 -9.046 -2.498 -6.155 0.050 H29 IEP 92 IEP H30 H30 H 0 1 N N N -40.739 61.092 -7.744 -3.243 -4.355 1.611 H30 IEP 93 IEP H31 H31 H 0 1 N N N -41.986 61.894 -8.758 -1.862 -5.272 2.261 H31 IEP 94 IEP H32 H32 H 0 1 N N N -43.540 63.072 -9.386 -1.462 -0.014 4.151 H32 IEP 95 IEP H33 H33 H 0 1 N N N -45.119 64.411 -9.928 -1.070 2.235 3.181 H33 IEP 96 IEP H34 H34 H 0 1 N N N -47.050 64.259 -11.227 -0.236 2.422 0.854 H34 IEP 97 IEP H35 H35 H 0 1 N N N -44.802 64.116 -12.163 1.360 2.611 2.742 H35 IEP 98 IEP H36 H36 H 0 1 N N N -45.488 61.408 -12.106 1.743 -0.384 2.293 H36 IEP 99 IEP H37 H37 H 0 1 N N N -43.729 60.868 -11.020 0.908 -0.571 4.620 H37 IEP 100 IEP H39 H39 H 0 1 N N N -42.310 59.585 -13.475 -4.215 -2.507 -2.043 H39 IEP 101 IEP H40 H40 H 0 1 N N N -41.687 57.908 -13.322 -3.726 -3.678 -3.291 H40 IEP 102 IEP H41 H41 H 0 1 N N N -39.501 58.739 -12.749 -5.828 -4.942 -2.929 H41 IEP 103 IEP H42 H42 H 0 1 N N N -40.069 59.366 -14.333 -6.317 -3.771 -1.681 H42 IEP 104 IEP H43 H43 H 0 1 N N N -38.814 60.758 -12.356 -6.261 -1.952 -3.365 H43 IEP 105 IEP H44 H44 H 0 1 N N N -40.542 61.166 -12.084 -5.773 -3.124 -4.613 H44 IEP 106 IEP H46 H46 H 0 1 N N N -39.361 61.743 -14.882 -8.055 -4.358 -4.172 H46 IEP 107 IEP H47 H47 H 0 1 N N N -40.890 63.473 -12.696 -8.429 -1.406 -3.579 H47 IEP 108 IEP H49 H49 H 0 1 N N N -38.340 64.318 -13.990 -10.512 -2.251 -4.948 H49 IEP 109 IEP H50 H50 H 0 1 N N N -39.697 65.394 -13.513 -10.242 -3.849 -4.211 H50 IEP 110 IEP H51 H51 H 0 1 N N N -40.692 64.707 -15.948 -10.703 -2.714 -1.881 H51 IEP 111 IEP H53 H53 H 0 1 N N N -37.724 65.792 -16.000 -12.269 -1.217 -4.006 H53 IEP 112 IEP H55 H55 H 0 1 N N N -38.114 63.833 -17.949 -13.828 -1.568 -1.915 H55 IEP 113 IEP H56 H56 H 0 1 N N N -37.940 65.560 -18.411 -12.354 -1.537 -0.917 H56 IEP 114 IEP H57 H57 H 0 1 N N N -40.714 64.184 -18.151 -11.989 0.931 -1.755 H57 IEP 115 IEP H59 H59 H 0 1 N N N -39.460 65.507 -20.669 -14.969 0.357 -1.727 H59 IEP 116 IEP H60 H60 H 0 1 N N N -41.067 67.378 -19.098 -14.572 2.749 -0.704 H60 IEP 117 IEP H61 H61 H 0 1 N N N -41.047 67.107 -22.040 -14.753 2.696 -3.806 H61 IEP 118 IEP H63 H63 H 0 1 N N N -43.618 68.935 -21.286 -16.727 3.960 -3.319 H63 IEP 119 IEP H67 H67 H 0 1 N N N -45.161 62.074 -5.995 -0.088 -3.346 4.113 H67 IEP 120 IEP H68 H68 H 0 1 N N N -41.989 62.325 -10.715 -0.011 1.413 5.582 H68 IEP 121 IEP H69 H69 H 0 1 N N N -42.636 63.061 -15.680 5.048 0.795 1.541 H69 IEP 122 IEP H70 H70 H 0 1 N N N -45.754 61.676 -16.290 6.236 -0.509 4.160 H70 IEP 123 IEP H71 H71 H 0 1 N N N -48.588 65.569 -14.283 4.833 2.592 2.368 H71 IEP 124 IEP H72 H72 H 0 1 N N N -48.485 62.095 -14.340 4.759 3.905 -0.503 H72 IEP 125 IEP H73 H73 H 0 1 N N N -47.716 62.176 -10.470 -0.805 0.208 0.161 H73 IEP 126 IEP H74 H74 H 0 1 N N N -45.696 63.315 -8.032 -2.614 1.924 1.385 H74 IEP 127 IEP C1 C43 C 0 1 N N N ? ? ? -16.262 4.230 -1.134 C1 IEP 128 IEP C2 C44 C 0 1 N N N ? ? ? -16.362 5.756 -1.168 C2 IEP 129 IEP C3 C45 C 0 1 N N N ? ? ? -16.594 6.284 0.249 C3 IEP 130 IEP C4 C46 C 0 1 N N N ? ? ? -16.693 7.810 0.215 C4 IEP 131 IEP C5 C47 C 0 1 N N N ? ? ? -16.925 8.338 1.632 C5 IEP 132 IEP H85 H85 H 0 1 N N N ? ? ? -17.189 3.814 -0.738 H85 IEP 133 IEP H86 H86 H 0 1 N N N ? ? ? -15.429 3.934 -0.495 H86 IEP 134 IEP H84 H84 H 0 1 N N N ? ? ? -15.435 6.172 -1.564 H84 IEP 135 IEP H83 H83 H 0 1 N N N ? ? ? -17.194 6.052 -1.807 H83 IEP 136 IEP H82 H82 H 0 1 N N N ? ? ? -17.520 5.868 0.645 H82 IEP 137 IEP H81 H81 H 0 1 N N N ? ? ? -15.761 5.989 0.888 H81 IEP 138 IEP H80 H80 H 0 1 N N N ? ? ? -15.767 8.226 -0.181 H80 IEP 139 IEP H79 H79 H 0 1 N N N ? ? ? -17.526 8.106 -0.424 H79 IEP 140 IEP H78 H78 H 0 1 N N N ? ? ? -17.852 7.922 2.027 H78 IEP 141 IEP H76 H76 H 0 1 N N N ? ? ? -16.093 8.043 2.271 H76 IEP 142 IEP H77 H77 H 0 1 N N N ? ? ? -16.996 9.426 1.608 H77 IEP 143 IEP H38 H38 H 0 1 N N N -42.183 66.027 -19.492 -13.133 2.864 -1.746 H38 IEP 144 IEP H54 H54 H 0 1 N N N -36.299 56.682 -1.100 13.205 2.793 -2.856 H54 IEP 145 IEP H58 H58 H 0 1 N N N -38.623 56.438 -3.862 10.945 1.797 -2.473 H58 IEP 146 IEP H65 H65 H 0 1 N N N -38.446 55.644 -6.887 8.686 0.802 -2.091 H65 IEP 147 IEP H75 H75 H 0 1 N N N -37.886 52.700 -6.754 8.744 -1.999 -0.880 H75 IEP 148 IEP H87 H87 H 0 1 N N N -37.771 54.416 -9.219 6.426 -0.193 -1.708 H87 IEP 149 IEP H52 H52 H 0 1 N N N -36.073 58.622 -3.412 15.522 0.987 -2.028 H52 IEP 150 IEP H62 H62 H 0 1 N N N -35.718 55.734 -3.419 13.263 -0.009 -1.645 H62 IEP 151 IEP H64 H64 H 0 1 N N N -37.246 54.008 -4.650 11.003 -1.004 -1.263 H64 IEP 152 IEP H88 H88 H 0 1 N N N -41.241 53.780 -10.978 4.263 -4.011 -0.169 H88 IEP 153 IEP H89 H89 H 0 1 N N N -39.270 55.429 -9.390 1.884 -2.213 -0.817 H89 IEP 154 # 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 IEP C63 C64 DOUB N Z 1 IEP C63 C62 SING N N 2 IEP C62 C61 SING N N 3 IEP C61 C60 DOUB N E 4 IEP C60 C59 SING N N 5 IEP C59 C58 SING N N 6 IEP C58 C57 DOUB N E 7 IEP O40 P37 DOUB N N 8 IEP O39 P37 SING N N 9 IEP C57 C56 SING N N 10 IEP O45 P42 DOUB N N 11 IEP O38 P37 SING N N 12 IEP P37 O36 SING N N 13 IEP C56 C55 SING N N 14 IEP P42 O41 SING N N 15 IEP P42 O44 SING N N 16 IEP P42 O43 SING N N 17 IEP C54 C55 DOUB N E 18 IEP C54 C53 SING N N 19 IEP O41 C32 SING N N 20 IEP O36 C33 SING N N 21 IEP C52 C51 SING N N 22 IEP C52 C53 SING N N 23 IEP C51 C49 SING N N 24 IEP C32 C33 SING N N 25 IEP C32 C31 SING N N 26 IEP C33 C34 SING N N 27 IEP O35 C34 SING N N 28 IEP C49 O50 DOUB N N 29 IEP C49 O48 SING N N 30 IEP O46 C31 SING N N 31 IEP C31 C30 SING N N 32 IEP C34 C29 SING N N 33 IEP O48 C22 SING N N 34 IEP C16 C15 SING N N 35 IEP C16 C17 SING N N 36 IEP O19 C18 DOUB N N 37 IEP C15 C14 SING N N 38 IEP C18 C17 SING N N 39 IEP C18 O20 SING N N 40 IEP C30 C29 SING N N 41 IEP C30 O47 SING N N 42 IEP C29 O28 SING N N 43 IEP C14 C13 SING N N 44 IEP C22 C21 SING N N 45 IEP C22 C23 SING N N 46 IEP C21 O20 SING N N 47 IEP O28 P25 SING N N 48 IEP C13 C12 SING N N 49 IEP C23 O24 SING N N 50 IEP P25 O24 SING N N 51 IEP P25 O26 DOUB N N 52 IEP P25 O27 SING N N 53 IEP C12 C11 SING N N 54 IEP C11 C10 SING N N 55 IEP C10 C09 SING N N 56 IEP C09 C08 SING N N 57 IEP C08 C07 SING N N 58 IEP C06 C07 SING N N 59 IEP C06 C05 SING N N 60 IEP C01 C02 SING N N 61 IEP C02 C03 SING N N 62 IEP C05 C04 SING N N 63 IEP C04 C03 SING N N 64 IEP C01 H1 SING N N 65 IEP C01 H2 SING N N 66 IEP C01 H3 SING N N 67 IEP C02 H4 SING N N 68 IEP C02 H5 SING N N 69 IEP C03 H6 SING N N 70 IEP C03 H7 SING N N 71 IEP C04 H8 SING N N 72 IEP C04 H9 SING N N 73 IEP C05 H10 SING N N 74 IEP C05 H11 SING N N 75 IEP C06 H12 SING N N 76 IEP C07 H13 SING N N 77 IEP C08 H14 SING N N 78 IEP C09 H15 SING N N 79 IEP C10 H16 SING N N 80 IEP C11 H17 SING N N 81 IEP C12 H18 SING N N 82 IEP C13 H19 SING N N 83 IEP C14 H20 SING N N 84 IEP C14 H21 SING N N 85 IEP C15 H22 SING N N 86 IEP C15 H23 SING N N 87 IEP C16 H24 SING N N 88 IEP C17 H25 SING N N 89 IEP C21 H27 SING N N 90 IEP C21 H28 SING N N 91 IEP C22 H29 SING N N 92 IEP C23 H30 SING N N 93 IEP C23 H31 SING N N 94 IEP C29 H32 SING N N 95 IEP C30 H33 SING N N 96 IEP C31 H34 SING N N 97 IEP C32 H35 SING N N 98 IEP C33 H36 SING N N 99 IEP C34 H37 SING N N 100 IEP C51 H39 SING N N 101 IEP C51 H40 SING N N 102 IEP C52 H41 SING N N 103 IEP C52 H42 SING N N 104 IEP C53 H43 SING N N 105 IEP C53 H44 SING N N 106 IEP C54 H46 SING N N 107 IEP C55 H47 SING N N 108 IEP C56 H49 SING N N 109 IEP C56 H50 SING N N 110 IEP C57 H51 SING N N 111 IEP C58 H53 SING N N 112 IEP C59 H55 SING N N 113 IEP C59 H56 SING N N 114 IEP C60 H57 SING N N 115 IEP C61 H59 SING N N 116 IEP C62 H60 SING N N 117 IEP C63 H61 SING N N 118 IEP C64 H63 SING N N 119 IEP O27 H67 SING N N 120 IEP O35 H68 SING N N 121 IEP O38 H69 SING N N 122 IEP O39 H70 SING N N 123 IEP O43 H71 SING N N 124 IEP O44 H72 SING N N 125 IEP O46 H73 SING N N 126 IEP O47 H74 SING N N 127 IEP C64 C1 SING N N 128 IEP C1 C2 SING N N 129 IEP C2 C3 SING N N 130 IEP C3 C4 SING N N 131 IEP C4 C5 SING N N 132 IEP C1 H85 SING N N 133 IEP C1 H86 SING N N 134 IEP C2 H84 SING N N 135 IEP C2 H83 SING N N 136 IEP C3 H82 SING N N 137 IEP C3 H81 SING N N 138 IEP C4 H80 SING N N 139 IEP C4 H79 SING N N 140 IEP C5 H78 SING N N 141 IEP C5 H76 SING N N 142 IEP C5 H77 SING N N 143 IEP C62 H38 SING N N 144 IEP C07 H54 SING N N 145 IEP C09 H58 SING N N 146 IEP C11 H65 SING N N 147 IEP C12 H75 SING N N 148 IEP C13 H87 SING N N 149 IEP C06 H52 SING N N 150 IEP C08 H62 SING N N 151 IEP C10 H64 SING N N 152 IEP C16 H88 SING N N 153 IEP C17 H89 SING N N 154 # 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 IEP InChI InChI 1.03 ;InChI=1S/C47H85O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-45-42(50)43(51)46(64-67(53,54)55)47(44(45)52)65-68(56,57)58/h11,13,17,19,22,24,28,30,39,42-47,50-52H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b13-11?,19-17+,24-22+,30-28+/t39-,42+,43-,44-,45+,46-,47-/m0/s1 ; IEP InChIKey InChI 1.03 CNWINRVXAYPOMW-UWUKCHIJSA-N IEP SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCCCCCCCC(=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[P](O)(O)=O)[C@H]1O)OC(=O)CCC\C=C\C/C=C/C/C=C/C/C=C\CCCCC" IEP SMILES CACTVS 3.385 "CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC" IEP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@@H]([C@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC" IEP SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC" # 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 IEP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(2~{S})-1-octadecanoyloxy-3-[oxidanyl-[(1~{R},2~{R},3~{S},4~{S},5~{S},6~{S})-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] 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 IEP "Create component" 2018-04-19 RCSB IEP "Initial release" 2019-01-02 RCSB #