data_KXP # _chem_comp.id KXP _chem_comp.name "(2S)-1-{[(R)-hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)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 2019-01-23 _chem_comp.pdbx_modified_date 2019-02-15 _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 1047.088 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _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 6NR2 _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 KXP C21 C21 C 0 1 N N N 125.659 112.073 162.415 -0.421 4.973 -2.639 C21 KXP 1 KXP C22 C22 C 0 1 N N S 125.567 113.527 161.954 -1.857 4.474 -2.811 C22 KXP 2 KXP C18 C18 C 0 1 N N N 126.364 110.767 164.229 1.647 4.260 -1.692 C18 KXP 3 KXP C23 C23 C 0 1 N N N 126.297 113.775 160.635 -1.844 3.107 -3.497 C23 KXP 4 KXP C29 C29 C 0 1 N N R 124.598 115.749 156.697 0.403 -1.463 -2.106 C29 KXP 5 KXP C30 C30 C 0 1 N N R 125.710 114.734 156.381 -0.162 -2.144 -0.857 C30 KXP 6 KXP C31 C31 C 0 1 N N S 125.698 114.306 154.905 0.157 -3.639 -0.903 C31 KXP 7 KXP C32 C32 C 0 1 N N R 125.728 115.512 153.956 1.673 -3.836 -0.949 C32 KXP 8 KXP C33 C33 C 0 1 N N R 124.615 116.523 154.272 2.238 -3.155 -2.198 C33 KXP 9 KXP C34 C34 C 0 1 N N S 124.629 116.953 155.748 1.919 -1.660 -2.151 C34 KXP 10 KXP C49 C49 C 0 1 N N N 123.500 113.983 162.961 -3.815 4.544 -1.455 C49 KXP 11 KXP O20 O20 O 0 1 N N N 126.259 112.047 163.678 0.356 3.975 -1.926 O20 KXP 12 KXP O24 O24 O 0 1 N N N 125.917 115.028 160.142 -1.014 2.210 -2.756 O24 KXP 13 KXP O26 O26 O 0 1 N N N 124.197 113.778 158.679 -2.073 -0.006 -3.337 O26 KXP 14 KXP O27 O27 O 0 1 N N N 123.402 115.612 160.127 0.018 0.639 -4.594 O27 KXP 15 KXP O28 O28 O 0 1 N N N 124.762 116.205 158.016 0.105 -0.066 -2.063 O28 KXP 16 KXP O35 O35 O 0 1 N N N 123.504 117.760 155.998 2.447 -1.024 -3.317 O35 KXP 17 KXP O36 O36 O 0 1 N N N 124.789 117.658 153.467 3.655 -3.339 -2.240 O36 KXP 18 KXP O38 O38 O 0 1 N N N 123.227 119.688 153.156 5.998 -4.000 -3.233 O38 KXP 19 KXP O39 O39 O 0 1 N N N 122.264 117.424 152.991 3.956 -5.638 -3.481 O39 KXP 20 KXP O40 O40 O 0 1 N N N 123.727 118.274 151.199 4.044 -3.447 -4.732 O40 KXP 21 KXP O41 O41 O 0 1 N N N 125.567 115.056 152.637 1.971 -5.233 -0.992 O41 KXP 22 KXP O43 O43 O 0 1 N N N 127.915 114.010 152.415 2.870 -7.560 -0.162 O43 KXP 23 KXP O44 O44 O 0 1 N N N 127.519 116.234 151.428 4.350 -5.405 0.114 O44 KXP 24 KXP O45 O45 O 0 1 N N N 126.528 114.230 150.389 2.245 -5.735 1.466 O45 KXP 25 KXP O46 O46 O 0 1 N N N 126.824 113.502 154.656 -0.371 -4.275 0.262 O46 KXP 26 KXP O47 O47 O 0 1 N N N 126.953 115.316 156.675 0.428 -1.566 0.309 O47 KXP 27 KXP O48 O48 O 0 1 N N N 124.215 113.834 161.769 -2.487 4.356 -1.509 O48 KXP 28 KXP O50 O50 O 0 1 N N N 123.764 113.308 163.898 -4.431 4.798 -2.463 O50 KXP 29 KXP P25 P25 P 0 1 N N N 124.535 115.136 159.249 -0.770 0.679 -3.191 P25 KXP 30 KXP P37 P37 P 0 1 N N N 123.474 118.274 152.686 4.405 -4.092 -3.450 P37 KXP 31 KXP P42 P42 P 0 1 N N N 126.911 114.879 151.697 2.846 -5.978 0.136 P42 KXP 32 KXP H211 H211 H 0 0 N N N 124.651 111.638 162.474 0.024 5.146 -3.620 H211 KXP 33 KXP H212 H212 H 0 0 N N N 126.267 111.495 161.703 -0.424 5.904 -2.073 H212 KXP 34 KXP H221 H221 H 0 0 N N N 126.007 114.172 162.729 -2.416 5.182 -3.423 H221 KXP 35 KXP H231 H231 H 0 0 N N N 126.026 112.994 159.909 -2.859 2.712 -3.540 H231 KXP 36 KXP H232 H232 H 0 0 N N N 127.384 113.758 160.804 -1.452 3.212 -4.509 H232 KXP 37 KXP H291 H291 H 0 0 N N N 123.627 115.245 156.588 -0.048 -1.903 -2.995 H291 KXP 38 KXP H301 H301 H 0 0 N N N 125.552 113.841 157.003 -1.243 -2.003 -0.825 H301 KXP 39 KXP H311 H311 H 0 0 N N N 124.776 113.737 154.716 -0.294 -4.080 -1.793 H311 KXP 40 KXP H321 H321 H 0 0 N N N 126.698 116.018 154.067 2.124 -3.395 -0.060 H321 KXP 41 KXP H331 H331 H 0 0 N N N 123.645 116.050 154.058 1.788 -3.596 -3.087 H331 KXP 42 KXP H341 H341 H 0 0 N N N 125.552 117.521 155.936 2.370 -1.219 -1.262 H341 KXP 43 KXP H7 H7 H 0 1 N N N 122.713 114.958 160.138 0.883 1.071 -4.572 H7 KXP 44 KXP H351 H351 H 0 0 N N N 123.504 118.031 156.909 2.282 -0.072 -3.355 H351 KXP 45 KXP H8 H8 H 0 1 N N N 123.283 120.282 152.417 6.515 -4.434 -3.926 H8 KXP 46 KXP H9 H9 H 0 1 N N N 121.915 117.067 152.183 4.162 -6.123 -2.671 H9 KXP 47 KXP H10 H10 H 0 1 N N N 128.096 113.237 151.893 3.380 -8.073 0.479 H10 KXP 48 KXP H11 H11 H 0 1 N N N 127.533 116.395 150.492 4.806 -5.530 -0.730 H11 KXP 49 KXP H461 H461 H 0 0 N N N 126.814 112.752 155.239 -1.330 -4.190 0.357 H461 KXP 50 KXP H471 H471 H 0 0 N N N 126.970 115.584 157.586 0.116 -1.950 1.139 H471 KXP 51 KXP C1 C1 C 0 1 N N N ? ? ? 2.515 3.272 -0.957 C1 KXP 52 KXP C2 C2 C 0 1 N N N ? ? ? 3.931 3.837 -0.824 C2 KXP 53 KXP C4 C4 C 0 1 N N N ? ? ? 4.812 2.834 -0.077 C4 KXP 54 KXP C5 C5 C 0 1 N N N ? ? ? 6.228 3.399 0.056 C5 KXP 55 KXP C3 C3 C 0 1 N N N ? ? ? 7.110 2.396 0.802 C3 KXP 56 KXP C6 C6 C 0 1 N N N ? ? ? 8.525 2.961 0.935 C6 KXP 57 KXP C7 C7 C 0 1 N N N ? ? ? 9.407 1.958 1.681 C7 KXP 58 KXP C8 C8 C 0 1 N N N ? ? ? 10.823 2.524 1.814 C8 KXP 59 KXP C9 C9 C 0 1 N N N ? ? ? 11.704 1.521 2.561 C9 KXP 60 KXP C10 C10 C 0 1 N N N ? ? ? 13.120 2.086 2.694 C10 KXP 61 KXP C11 C11 C 0 1 N N N ? ? ? 14.002 1.083 3.440 C11 KXP 62 KXP C12 C12 C 0 1 N N N ? ? ? 15.417 1.648 3.573 C12 KXP 63 KXP C13 C13 C 0 1 N N N ? ? ? 16.299 0.645 4.319 C13 KXP 64 KXP C14 C14 C 0 1 N N N ? ? ? 17.714 1.210 4.452 C14 KXP 65 KXP C15 C15 C 0 1 N N N ? ? ? 18.596 0.207 5.199 C15 KXP 66 KXP H3 H3 H 0 1 N N N ? ? ? 2.101 3.092 0.035 H3 KXP 67 KXP H12 H12 H 0 1 N N N ? ? ? 2.549 2.334 -1.512 H12 KXP 68 KXP H13 H13 H 0 1 N N N ? ? ? 4.345 4.017 -1.816 H13 KXP 69 KXP H14 H14 H 0 1 N N N ? ? ? 3.897 4.775 -0.269 H14 KXP 70 KXP H15 H15 H 0 1 N N N ? ? ? 4.398 2.654 0.915 H15 KXP 71 KXP H16 H16 H 0 1 N N N ? ? ? 4.846 1.896 -0.632 H16 KXP 72 KXP H17 H17 H 0 1 N N N ? ? ? 6.642 3.579 -0.937 H17 KXP 73 KXP H18 H18 H 0 1 N N N ? ? ? 6.194 4.337 0.611 H18 KXP 74 KXP H19 H19 H 0 1 N N N ? ? ? 6.696 2.216 1.794 H19 KXP 75 KXP H20 H20 H 0 1 N N N ? ? ? 7.144 1.459 0.247 H20 KXP 76 KXP H21 H21 H 0 1 N N N ? ? ? 8.939 3.141 -0.057 H21 KXP 77 KXP H22 H22 H 0 1 N N N ? ? ? 8.491 3.899 1.490 H22 KXP 78 KXP H23 H23 H 0 1 N N N ? ? ? 8.993 1.778 2.673 H23 KXP 79 KXP H24 H24 H 0 1 N N N ? ? ? 9.441 1.021 1.126 H24 KXP 80 KXP H25 H25 H 0 1 N N N ? ? ? 11.237 2.704 0.822 H25 KXP 81 KXP H26 H26 H 0 1 N N N ? ? ? 10.789 3.461 2.369 H26 KXP 82 KXP H27 H27 H 0 1 N N N ? ? ? 11.290 1.341 3.553 H27 KXP 83 KXP H28 H28 H 0 1 N N N ? ? ? 11.738 0.583 2.006 H28 KXP 84 KXP H29 H29 H 0 1 N N N ? ? ? 13.534 2.266 1.701 H29 KXP 85 KXP H30 H30 H 0 1 N N N ? ? ? 13.086 3.023 3.249 H30 KXP 86 KXP H31 H31 H 0 1 N N N ? ? ? 13.588 0.903 4.432 H31 KXP 87 KXP H32 H32 H 0 1 N N N ? ? ? 14.035 0.145 2.885 H32 KXP 88 KXP H33 H33 H 0 1 N N N ? ? ? 15.831 1.828 2.581 H33 KXP 89 KXP H34 H34 H 0 1 N N N ? ? ? 15.383 2.586 4.128 H34 KXP 90 KXP H35 H35 H 0 1 N N N ? ? ? 15.885 0.465 5.312 H35 KXP 91 KXP H36 H36 H 0 1 N N N ? ? ? 16.333 -0.292 3.764 H36 KXP 92 KXP H37 H37 H 0 1 N N N ? ? ? 18.128 1.390 3.460 H37 KXP 93 KXP H38 H38 H 0 1 N N N ? ? ? 17.681 2.148 5.007 H38 KXP 94 KXP H39 H39 H 0 1 N N N ? ? ? 18.182 0.027 6.191 H39 KXP 95 KXP H40 H40 H 0 1 N N N ? ? ? 18.630 -0.730 4.644 H40 KXP 96 KXP O1 O1 O 0 1 N N N ? ? ? 2.112 5.308 -2.071 O1 KXP 97 KXP C16 C16 C 0 1 N N N ? ? ? 20.012 0.773 5.332 C16 KXP 98 KXP C19 C19 C 0 1 N N N ? ? ? 20.893 -0.230 6.078 C19 KXP 99 KXP C17 C17 C 0 1 N N N ? ? ? -4.539 4.437 -0.137 C17 KXP 100 KXP C20 C20 C 0 1 N N N ? ? ? -6.032 4.693 -0.353 C20 KXP 101 KXP C24 C24 C 0 1 N N N ? ? ? -6.766 4.584 0.985 C24 KXP 102 KXP C25 C25 C 0 1 N N N ? ? ? -8.237 4.836 0.772 C25 KXP 103 KXP C26 C26 C 0 1 N N N ? ? ? -9.117 3.950 1.169 C26 KXP 104 KXP C27 C27 C 0 1 N N N ? ? ? -10.587 4.202 0.956 C27 KXP 105 KXP C28 C28 C 0 1 N N N ? ? ? -11.191 3.047 0.199 C28 KXP 106 KXP C35 C35 C 0 1 N N N ? ? ? -12.223 2.409 0.691 C35 KXP 107 KXP C36 C36 C 0 1 N N N ? ? ? -12.826 1.254 -0.066 C36 KXP 108 KXP C37 C37 C 0 1 N N N ? ? ? -12.865 0.037 0.822 C37 KXP 109 KXP C38 C38 C 0 1 N N N ? ? ? -13.997 -0.590 1.025 C38 KXP 110 KXP C39 C39 C 0 1 N N N ? ? ? -14.036 -1.808 1.912 C39 KXP 111 KXP C40 C40 C 0 1 N N N ? ? ? -15.061 -1.605 2.998 C40 KXP 112 KXP C41 C41 C 0 1 N N N ? ? ? -16.019 -2.482 3.166 C41 KXP 113 KXP C42 C42 C 0 1 N N N ? ? ? -17.044 -2.279 4.252 C42 KXP 114 KXP C43 C43 C 0 1 N N N ? ? ? -18.447 -2.314 3.642 C43 KXP 115 KXP C44 C44 C 0 1 N N N ? ? ? -19.488 -2.108 4.745 C44 KXP 116 KXP C45 C45 C 0 1 N N N ? ? ? -20.891 -2.143 4.135 C45 KXP 117 KXP C46 C46 C 0 1 N N N ? ? ? -21.931 -1.938 5.237 C46 KXP 118 KXP H1 H1 H 0 1 N N N ? ? ? 20.426 0.952 4.339 H1 KXP 119 KXP H2 H2 H 0 1 N N N ? ? ? 19.978 1.710 5.887 H2 KXP 120 KXP H4 H4 H 0 1 N N N ? ? ? 20.479 -0.410 7.070 H4 KXP 121 KXP H5 H5 H 0 1 N N N ? ? ? 20.927 -1.168 5.523 H5 KXP 122 KXP H6 H6 H 0 1 N N N ? ? ? 21.902 0.172 6.173 H6 KXP 123 KXP H41 H41 H 0 1 N N N ? ? ? -4.397 3.438 0.275 H41 KXP 124 KXP H42 H42 H 0 1 N N N ? ? ? -4.140 5.177 0.557 H42 KXP 125 KXP H43 H43 H 0 1 N N N ? ? ? -6.174 5.692 -0.766 H43 KXP 126 KXP H44 H44 H 0 1 N N N ? ? ? -6.430 3.953 -1.047 H44 KXP 127 KXP H45 H45 H 0 1 N N N ? ? ? -6.624 3.585 1.397 H45 KXP 128 KXP H46 H46 H 0 1 N N N ? ? ? -6.368 5.324 1.679 H46 KXP 129 KXP H47 H47 H 0 1 N N N ? ? ? -8.565 5.747 0.293 H47 KXP 130 KXP H49 H49 H 0 1 N N N ? ? ? -8.788 3.040 1.648 H49 KXP 131 KXP H51 H51 H 0 1 N N N ? ? ? -11.082 4.301 1.922 H51 KXP 132 KXP H52 H52 H 0 1 N N N ? ? ? -10.720 5.120 0.384 H52 KXP 133 KXP H53 H53 H 0 1 N N N ? ? ? -10.771 2.745 -0.749 H53 KXP 134 KXP H55 H55 H 0 1 N N N ? ? ? -12.642 2.711 1.640 H55 KXP 135 KXP H57 H57 H 0 1 N N N ? ? ? -13.840 1.511 -0.374 H57 KXP 136 KXP H58 H58 H 0 1 N N N ? ? ? -12.221 1.041 -0.947 H58 KXP 137 KXP H59 H59 H 0 1 N N N ? ? ? -11.959 -0.319 1.291 H59 KXP 138 KXP H61 H61 H 0 1 N N N ? ? ? -14.903 -0.235 0.556 H61 KXP 139 KXP H63 H63 H 0 1 N N N ? ? ? -14.303 -2.682 1.319 H63 KXP 140 KXP H64 H64 H 0 1 N N N ? ? ? -13.055 -1.960 2.363 H64 KXP 141 KXP H65 H65 H 0 1 N N N ? ? ? -15.005 -0.737 3.638 H65 KXP 142 KXP H67 H67 H 0 1 N N N ? ? ? -16.075 -3.350 2.526 H67 KXP 143 KXP H69 H69 H 0 1 N N N ? ? ? -16.951 -3.073 4.993 H69 KXP 144 KXP H70 H70 H 0 1 N N N ? ? ? -16.880 -1.314 4.731 H70 KXP 145 KXP H71 H71 H 0 1 N N N ? ? ? -18.541 -1.520 2.901 H71 KXP 146 KXP H72 H72 H 0 1 N N N ? ? ? -18.611 -3.280 3.163 H72 KXP 147 KXP H73 H73 H 0 1 N N N ? ? ? -19.394 -2.902 5.486 H73 KXP 148 KXP H74 H74 H 0 1 N N N ? ? ? -19.324 -1.143 5.224 H74 KXP 149 KXP H75 H75 H 0 1 N N N ? ? ? -20.985 -1.349 3.394 H75 KXP 150 KXP H76 H76 H 0 1 N N N ? ? ? -21.055 -3.109 3.656 H76 KXP 151 KXP H77 H77 H 0 1 N N N ? ? ? -21.837 -2.731 5.978 H77 KXP 152 KXP H78 H78 H 0 1 N N N ? ? ? -21.767 -0.972 5.716 H78 KXP 153 KXP H79 H79 H 0 1 N N N ? ? ? -22.931 -1.962 4.803 H79 KXP 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 KXP O45 P42 DOUB N N 1 KXP O40 P37 DOUB N N 2 KXP O44 P42 SING N N 3 KXP P42 O43 SING N N 4 KXP P42 O41 SING N N 5 KXP O41 C32 SING N N 6 KXP P37 O39 SING N N 7 KXP P37 O38 SING N N 8 KXP P37 O36 SING N N 9 KXP O36 C33 SING N N 10 KXP C32 C33 SING N N 11 KXP C32 C31 SING N N 12 KXP C33 C34 SING N N 13 KXP O46 C31 SING N N 14 KXP C31 C30 SING N N 15 KXP C34 O35 SING N N 16 KXP C34 C29 SING N N 17 KXP C30 O47 SING N N 18 KXP C30 C29 SING N N 19 KXP C29 O28 SING N N 20 KXP O28 P25 SING N N 21 KXP O26 P25 DOUB N N 22 KXP P25 O27 SING N N 23 KXP P25 O24 SING N N 24 KXP O24 C23 SING N N 25 KXP C23 C22 SING N N 26 KXP O48 C22 SING N N 27 KXP O48 C49 SING N N 28 KXP C22 C21 SING N N 29 KXP C21 O20 SING N N 30 KXP C49 O50 DOUB N N 31 KXP O20 C18 SING N N 32 KXP C21 H211 SING N N 33 KXP C21 H212 SING N N 34 KXP C22 H221 SING N N 35 KXP C23 H231 SING N N 36 KXP C23 H232 SING N N 37 KXP C29 H291 SING N N 38 KXP C30 H301 SING N N 39 KXP C31 H311 SING N N 40 KXP C32 H321 SING N N 41 KXP C33 H331 SING N N 42 KXP C34 H341 SING N N 43 KXP O27 H7 SING N N 44 KXP O35 H351 SING N N 45 KXP O38 H8 SING N N 46 KXP O39 H9 SING N N 47 KXP O43 H10 SING N N 48 KXP O44 H11 SING N N 49 KXP O46 H461 SING N N 50 KXP O47 H471 SING N N 51 KXP C18 C1 SING N N 52 KXP C1 C2 SING N N 53 KXP C2 C4 SING N N 54 KXP C4 C5 SING N N 55 KXP C5 C3 SING N N 56 KXP C3 C6 SING N N 57 KXP C6 C7 SING N N 58 KXP C7 C8 SING N N 59 KXP C8 C9 SING N N 60 KXP C9 C10 SING N N 61 KXP C10 C11 SING N N 62 KXP C11 C12 SING N N 63 KXP C12 C13 SING N N 64 KXP C13 C14 SING N N 65 KXP C14 C15 SING N N 66 KXP C1 H3 SING N N 67 KXP C1 H12 SING N N 68 KXP C2 H13 SING N N 69 KXP C2 H14 SING N N 70 KXP C4 H15 SING N N 71 KXP C4 H16 SING N N 72 KXP C5 H17 SING N N 73 KXP C5 H18 SING N N 74 KXP C3 H19 SING N N 75 KXP C3 H20 SING N N 76 KXP C6 H21 SING N N 77 KXP C6 H22 SING N N 78 KXP C7 H23 SING N N 79 KXP C7 H24 SING N N 80 KXP C8 H25 SING N N 81 KXP C8 H26 SING N N 82 KXP C9 H27 SING N N 83 KXP C9 H28 SING N N 84 KXP C10 H29 SING N N 85 KXP C10 H30 SING N N 86 KXP C11 H31 SING N N 87 KXP C11 H32 SING N N 88 KXP C12 H33 SING N N 89 KXP C12 H34 SING N N 90 KXP C13 H35 SING N N 91 KXP C13 H36 SING N N 92 KXP C14 H37 SING N N 93 KXP C14 H38 SING N N 94 KXP C15 H39 SING N N 95 KXP C15 H40 SING N N 96 KXP C18 O1 DOUB N N 97 KXP C15 C16 SING N N 98 KXP C16 C19 SING N N 99 KXP C49 C17 SING N N 100 KXP C17 C20 SING N N 101 KXP C20 C24 SING N N 102 KXP C24 C25 SING N N 103 KXP C25 C26 DOUB N N 104 KXP C26 C27 SING N N 105 KXP C27 C28 SING N N 106 KXP C28 C35 DOUB N N 107 KXP C35 C36 SING N N 108 KXP C36 C37 SING N N 109 KXP C37 C38 DOUB N N 110 KXP C38 C39 SING N N 111 KXP C39 C40 SING N N 112 KXP C40 C41 DOUB N N 113 KXP C41 C42 SING N N 114 KXP C42 C43 SING N N 115 KXP C43 C44 SING N N 116 KXP C44 C45 SING N N 117 KXP C45 C46 SING N N 118 KXP C16 H1 SING N N 119 KXP C16 H2 SING N N 120 KXP C19 H4 SING N N 121 KXP C19 H5 SING N N 122 KXP C19 H6 SING N N 123 KXP C17 H41 SING N N 124 KXP C17 H42 SING N N 125 KXP C20 H43 SING N N 126 KXP C20 H44 SING N N 127 KXP C24 H45 SING N N 128 KXP C24 H46 SING N N 129 KXP C25 H47 SING N N 130 KXP C26 H49 SING N N 131 KXP C27 H51 SING N N 132 KXP C27 H52 SING N N 133 KXP C28 H53 SING N N 134 KXP C35 H55 SING N N 135 KXP C36 H57 SING N N 136 KXP C36 H58 SING N N 137 KXP C37 H59 SING N N 138 KXP C38 H61 SING N N 139 KXP C39 H63 SING N N 140 KXP C39 H64 SING N N 141 KXP C40 H65 SING N N 142 KXP C41 H67 SING N N 143 KXP C42 H69 SING N N 144 KXP C42 H70 SING N N 145 KXP C43 H71 SING N N 146 KXP C43 H72 SING N N 147 KXP C44 H73 SING N N 148 KXP C44 H74 SING N N 149 KXP C45 H75 SING N N 150 KXP C45 H76 SING N N 151 KXP C46 H77 SING N N 152 KXP C46 H78 SING N N 153 KXP C46 H79 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 KXP SMILES ACDLabs 12.01 "C(OC(CCCCCCCCCCCCCCCCC)=O)C(COP(=O)(O)OC1C(O)C(C(C(C1O)OP(O)(O)=O)OP(O)(O)=O)O)OC(=O)CCC\C=C\C\C=C\C\C=C\C\C=C\CCCCC" KXP 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)/t39-,42+,43-,44-,45+,46+,47+/m0/s1 ; KXP InChIKey InChI 1.03 CNWINRVXAYPOMW-AUBJPSKUSA-N KXP 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)CCCC=CCC=CCC=CCC=CCCCCC" KXP 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" KXP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "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" KXP SMILES "OpenEye OEToolkits" 2.0.7 "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 KXP "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-1-{[(R)-hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl icosa-5,8,11,14-tetraenoate" KXP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(2~{S})-1-octadecanoyloxy-3-[oxidanyl-[(1~{R},2~{R},3~{S},4~{R},5~{R},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 KXP "Create component" 2019-01-23 RCSB KXP "Initial release" 2019-02-20 RCSB #