data_LMK # _chem_comp.id LMK _chem_comp.name "trimethyl-[(2~{R})-1-oxidanyl-1-oxidanylidene-4-[(2~{S})-2-[(1~{S})-1-oxidanyloctadecoxy]-3-[(1~{R})-1-oxidanyloctadecoxy]propoxy]butan-2-yl]azanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C46 H94 N O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2019-08-27 _chem_comp.pdbx_modified_date 2020-06-19 _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 773.241 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LMK _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 6SL5 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 LMK C4 C1 C 0 1 N N N 306.354 276.028 232.378 3.198 -5.011 -3.341 C4 LMK 1 LMK C5 C2 C 0 1 N N N 302.907 277.646 231.935 1.580 -6.472 -4.716 C5 LMK 2 LMK C6 C3 C 0 1 N N N 304.957 278.422 231.079 0.448 -7.379 -2.805 C6 LMK 3 LMK C7 C4 C 0 1 N N N 302.584 272.938 232.084 -0.697 -5.329 1.431 C7 LMK 4 LMK C8 C5 C 0 1 N N S 301.850 272.076 233.106 -1.026 -4.363 2.572 C8 LMK 5 LMK C10 C6 C 0 1 N N S 303.416 270.659 234.205 -3.112 -3.332 1.997 C10 LMK 6 LMK C1 C7 C 0 1 N N N 303.836 274.314 233.542 0.623 -5.543 -0.558 C1 LMK 7 LMK C11 C8 C 0 1 N N N 303.579 269.224 234.691 -3.720 -2.005 1.537 C11 LMK 8 LMK C12 C9 C 0 1 N N N 304.869 269.132 235.500 -5.246 -2.093 1.605 C12 LMK 9 LMK C2 C10 C 0 1 N N N 304.262 275.763 233.737 1.631 -4.793 -1.431 C2 LMK 10 LMK C3 C11 C 0 1 N N R 304.836 276.341 232.439 2.170 -5.735 -2.511 C3 LMK 11 LMK C9 C12 C 0 1 N N N 300.388 272.029 232.678 0.269 -3.934 3.265 C9 LMK 12 LMK O1 O1 O 0 1 N N N 302.778 274.257 232.588 0.247 -4.720 0.548 O1 LMK 13 LMK O2 O2 O 0 1 N N N 307.223 277.000 232.983 4.495 -5.346 -3.245 O2 LMK 14 LMK O3 O3 O 0 1 N N N 306.795 275.755 231.036 2.856 -4.133 -4.096 O3 LMK 15 LMK C13 C13 C 0 1 N N N 305.072 267.765 236.139 -5.854 -0.767 1.145 C13 LMK 16 LMK C14 C14 C 0 1 N N N 306.366 267.753 236.945 -7.380 -0.855 1.213 C14 LMK 17 LMK C15 C15 C 0 1 N N N 306.580 266.407 237.626 -7.989 0.472 0.754 C15 LMK 18 LMK C28 C16 C 0 1 N N R 298.392 270.821 232.613 2.416 -2.954 2.844 C28 LMK 19 LMK C29 C17 C 0 1 N N N 297.744 269.455 232.811 3.192 -2.170 1.784 C29 LMK 20 LMK C30 C18 C 0 1 N N N 296.304 269.484 232.310 4.469 -1.600 2.405 C30 LMK 21 LMK C31 C19 C 0 1 N N N 295.636 268.121 232.444 5.245 -0.816 1.344 C31 LMK 22 LMK C32 C20 C 0 1 N N N 294.190 268.182 231.964 6.521 -0.245 1.965 C32 LMK 23 LMK C33 C21 C 0 1 N N N 293.513 266.822 232.075 7.298 0.539 0.905 C33 LMK 24 LMK C34 C22 C 0 1 N N N 294.204 265.793 231.190 8.574 1.109 1.525 C34 LMK 25 LMK C46 C23 C 0 1 N N N 304.458 278.613 233.411 0.059 -5.105 -3.462 C46 LMK 26 LMK N4 N1 N 1 1 N N N 304.343 277.740 232.228 1.064 -6.173 -3.374 N4 LMK 27 LMK O10 O4 O 0 1 N N N 298.342 271.168 231.225 3.180 -4.092 3.250 O10 LMK 28 LMK O7 O5 O 0 1 N N N 302.414 270.762 233.186 -1.689 -3.212 2.045 O7 LMK 29 LMK O8 O6 O 0 1 N N N 299.751 270.809 233.050 1.169 -3.388 2.298 O8 LMK 30 LMK O9 O7 O 0 1 N N N 304.692 271.103 233.727 -3.472 -4.365 1.077 O9 LMK 31 LMK H1 H1 H 0 1 N N N 302.395 277.141 232.767 0.793 -6.932 -5.313 H1 LMK 32 LMK H2 H2 H 0 1 N N N 302.492 278.657 231.809 1.907 -5.549 -5.194 H2 LMK 33 LMK H3 H3 H 0 1 N N N 302.759 277.070 231.010 2.424 -7.158 -4.636 H3 LMK 34 LMK H4 H4 H 0 1 N N N 306.040 278.520 231.246 1.219 -8.002 -2.351 H4 LMK 35 LMK H5 H5 H 0 1 N N N 304.779 277.835 230.166 -0.281 -7.092 -2.047 H5 LMK 36 LMK H6 H6 H 0 1 N N N 304.512 279.421 230.965 -0.051 -7.939 -3.596 H6 LMK 37 LMK H7 H7 H 0 1 N N N 301.990 272.988 231.160 -0.273 -6.245 1.842 H7 LMK 38 LMK H8 H8 H 0 1 N N N 303.563 272.486 231.867 -1.609 -5.565 0.882 H8 LMK 39 LMK H9 H9 H 0 1 N N N 301.912 272.568 234.088 -1.676 -4.859 3.292 H9 LMK 40 LMK H10 H10 H 0 1 N N N 303.119 271.276 235.066 -3.489 -3.580 2.989 H10 LMK 41 LMK H11 H11 H 0 1 N N N 303.489 273.901 234.501 -0.261 -5.783 -1.149 H11 LMK 42 LMK H12 H12 H 0 1 N N N 304.691 273.726 233.178 1.075 -6.463 -0.189 H12 LMK 43 LMK H13 H13 H 0 1 N N N 302.723 268.947 235.324 -3.373 -1.202 2.188 H13 LMK 44 LMK H14 H14 H 0 1 N N N 303.632 268.544 233.828 -3.413 -1.801 0.512 H14 LMK 45 LMK H15 H15 H 0 1 N N N 305.718 269.336 234.831 -5.593 -2.897 0.955 H15 LMK 46 LMK H16 H16 H 0 1 N N N 304.839 269.890 236.296 -5.553 -2.298 2.631 H16 LMK 47 LMK H17 H17 H 0 1 N N N 305.030 275.810 234.523 1.141 -3.942 -1.903 H17 LMK 48 LMK H18 H18 H 0 1 N N N 303.388 276.358 234.041 2.457 -4.441 -0.812 H18 LMK 49 LMK H19 H19 H 0 1 N N N 304.387 275.743 231.632 2.629 -6.603 -2.039 H19 LMK 50 LMK H20 H20 H 0 1 N N N 300.337 272.135 231.584 0.044 -3.179 4.018 H20 LMK 51 LMK H21 H21 H 0 1 N N N 299.854 272.865 233.153 0.729 -4.798 3.743 H21 LMK 52 LMK H22 H22 H 0 1 N N N 307.899 277.250 232.364 5.117 -4.854 -3.797 H22 LMK 53 LMK H24 H24 H 0 1 N N N 304.225 267.545 236.806 -5.508 0.036 1.796 H24 LMK 54 LMK H25 H25 H 0 1 N N N 305.126 266.999 235.351 -5.547 -0.562 0.120 H25 LMK 55 LMK H26 H26 H 0 1 N N N 307.211 267.951 236.269 -7.727 -1.658 0.563 H26 LMK 56 LMK H27 H27 H 0 1 N N N 306.318 268.539 237.713 -7.687 -1.060 2.239 H27 LMK 57 LMK H28 H28 H 0 1 N N N 307.612 266.048 237.500 -7.642 1.275 1.404 H28 LMK 58 LMK H29 H29 H 0 1 N N N 306.335 266.451 238.697 -7.682 0.676 -0.272 H29 LMK 59 LMK H31 H31 H 0 1 N N N 297.824 271.560 233.197 2.231 -2.314 3.707 H31 LMK 60 LMK H32 H32 H 0 1 N N N 297.753 269.199 233.881 3.454 -2.835 0.961 H32 LMK 61 LMK H33 H33 H 0 1 N N N 298.310 268.698 232.249 2.573 -1.354 1.411 H33 LMK 62 LMK H34 H34 H 0 1 N N N 296.300 269.781 231.251 4.207 -0.936 3.228 H34 LMK 63 LMK H35 H35 H 0 1 N N N 295.736 270.219 232.899 5.087 -2.416 2.779 H35 LMK 64 LMK H36 H36 H 0 1 N N N 295.654 267.812 233.500 5.506 -1.480 0.521 H36 LMK 65 LMK H37 H37 H 0 1 N N N 296.187 267.387 231.838 4.626 0.000 0.971 H37 LMK 66 LMK H38 H38 H 0 1 N N N 294.175 268.505 230.913 6.260 0.419 2.789 H38 LMK 67 LMK H39 H39 H 0 1 N N N 293.638 268.908 232.579 7.140 -1.061 2.339 H39 LMK 68 LMK H40 H40 H 0 1 N N N 292.462 266.917 231.763 7.559 -0.125 0.081 H40 LMK 69 LMK H41 H41 H 0 1 N N N 293.556 266.483 233.121 6.679 1.355 0.531 H41 LMK 70 LMK H42 H42 H 0 1 N N N 294.839 266.324 230.466 8.312 1.773 2.349 H42 LMK 71 LMK H43 H43 H 0 1 N N N 294.831 265.150 231.825 9.193 0.293 1.899 H43 LMK 72 LMK H45 H45 H 0 1 N N N 304.002 278.116 234.280 -0.615 -5.308 -4.294 H45 LMK 73 LMK H46 H46 H 0 1 N N N 305.520 278.812 233.618 -0.511 -5.065 -2.534 H46 LMK 74 LMK H47 H47 H 0 1 N N N 303.938 279.563 233.218 0.558 -4.149 -3.624 H47 LMK 75 LMK H48 H48 H 0 1 N N N 298.745 272.019 231.096 3.382 -4.707 2.532 H48 LMK 76 LMK H49 H49 H 0 1 N N N 305.336 271.024 234.421 -3.168 -4.210 0.173 H49 LMK 77 LMK C16 C24 C 0 1 N N N ? ? ? 9.350 1.893 0.465 C16 LMK 78 LMK C17 C25 C 0 1 N N N ? ? ? 10.627 2.464 1.086 C17 LMK 79 LMK C18 C26 C 0 1 N N N ? ? ? 11.403 3.248 0.026 C18 LMK 80 LMK C19 C27 C 0 1 N N N ? ? ? 12.680 3.819 0.646 C19 LMK 81 LMK C20 C28 C 0 1 N N N ? ? ? 13.456 4.602 -0.414 C20 LMK 82 LMK C21 C29 C 0 1 N N N ? ? ? 14.733 5.173 0.206 C21 LMK 83 LMK C22 C30 C 0 1 N N N ? ? ? 15.509 5.957 -0.854 C22 LMK 84 LMK C23 C31 C 0 1 N N N ? ? ? 16.786 6.528 -0.233 C23 LMK 85 LMK C24 C32 C 0 1 N N N ? ? ? 17.562 7.312 -1.293 C24 LMK 86 LMK C25 C33 C 0 1 N N N ? ? ? 18.838 7.882 -0.673 C25 LMK 87 LMK C26 C34 C 0 1 N N N ? ? ? 19.615 8.666 -1.733 C26 LMK 88 LMK C27 C35 C 0 1 N N N ? ? ? -9.515 0.383 0.821 C27 LMK 89 LMK C35 C36 C 0 1 N N N ? ? ? -10.123 1.710 0.362 C35 LMK 90 LMK C36 C37 C 0 1 N N N ? ? ? -11.649 1.622 0.429 C36 LMK 91 LMK C37 C57 C 0 1 N N N ? ? ? -12.257 2.948 -0.030 C37 LMK 92 LMK C38 C38 C 0 1 N N N ? ? ? -13.783 2.860 0.037 C38 LMK 93 LMK C39 C39 C 0 1 N N N ? ? ? -14.392 4.187 -0.422 C39 LMK 94 LMK C40 C40 C 0 1 N N N ? ? ? -15.918 4.098 -0.354 C40 LMK 95 LMK C41 C41 C 0 1 N N N ? ? ? -16.526 5.425 -0.814 C41 LMK 96 LMK C42 C42 C 0 1 N N N ? ? ? -18.052 5.337 -0.746 C42 LMK 97 LMK C43 C43 C 0 1 N N N ? ? ? -18.660 6.663 -1.206 C43 LMK 98 LMK C44 C44 C 0 1 N N N ? ? ? -20.186 6.575 -1.138 C44 LMK 99 LMK C45 C45 C 0 1 N N N ? ? ? -20.795 7.902 -1.598 C45 LMK 100 LMK H23 H23 H 0 1 N N N ? ? ? 9.612 1.229 -0.359 H23 LMK 101 LMK H30 H30 H 0 1 N N N ? ? ? 8.732 2.709 0.091 H30 LMK 102 LMK H44 H44 H 0 1 N N N ? ? ? 10.365 3.128 1.910 H44 LMK 103 LMK H50 H50 H 0 1 N N N ? ? ? 11.246 1.648 1.459 H50 LMK 104 LMK H51 H51 H 0 1 N N N ? ? ? 11.665 2.584 -0.798 H51 LMK 105 LMK H52 H52 H 0 1 N N N ? ? ? 10.785 4.064 -0.348 H52 LMK 106 LMK H53 H53 H 0 1 N N N ? ? ? 12.418 4.483 1.470 H53 LMK 107 LMK H54 H54 H 0 1 N N N ? ? ? 13.298 3.003 1.020 H54 LMK 108 LMK H55 H55 H 0 1 N N N ? ? ? 13.718 3.938 -1.238 H55 LMK 109 LMK H56 H56 H 0 1 N N N ? ? ? 12.837 5.418 -0.788 H56 LMK 110 LMK H57 H57 H 0 1 N N N ? ? ? 14.471 5.837 1.030 H57 LMK 111 LMK H58 H58 H 0 1 N N N ? ? ? 15.351 4.357 0.580 H58 LMK 112 LMK H59 H59 H 0 1 N N N ? ? ? 15.771 5.293 -1.678 H59 LMK 113 LMK H60 H60 H 0 1 N N N ? ? ? 14.890 6.773 -1.227 H60 LMK 114 LMK H61 H61 H 0 1 N N N ? ? ? 16.524 7.192 0.590 H61 LMK 115 LMK H62 H62 H 0 1 N N N ? ? ? 17.404 5.712 0.140 H62 LMK 116 LMK H63 H63 H 0 1 N N N ? ? ? 17.824 6.648 -2.117 H63 LMK 117 LMK H64 H64 H 0 1 N N N ? ? ? 16.943 8.128 -1.667 H64 LMK 118 LMK H65 H65 H 0 1 N N N ? ? ? 18.577 8.546 0.151 H65 LMK 119 LMK H66 H66 H 0 1 N N N ? ? ? 19.457 7.066 -0.299 H66 LMK 120 LMK H67 H67 H 0 1 N N N ? ? ? 19.876 8.002 -2.557 H67 LMK 121 LMK H68 H68 H 0 1 N N N ? ? ? 18.996 9.482 -2.107 H68 LMK 122 LMK H69 H69 H 0 1 N N N ? ? ? 20.524 9.073 -1.291 H69 LMK 123 LMK H70 H70 H 0 1 N N N ? ? ? -9.861 -0.420 0.171 H70 LMK 124 LMK H71 H71 H 0 1 N N N ? ? ? -9.822 0.179 1.847 H71 LMK 125 LMK H72 H72 H 0 1 N N N ? ? ? -9.776 2.513 1.012 H72 LMK 126 LMK H73 H73 H 0 1 N N N ? ? ? -9.816 1.914 -0.664 H73 LMK 127 LMK H74 H74 H 0 1 N N N ? ? ? -11.996 0.818 -0.221 H74 LMK 128 LMK H75 H75 H 0 1 N N N ? ? ? -11.956 1.417 1.455 H75 LMK 129 LMK H76 H76 H 0 1 N N N ? ? ? -11.911 3.752 0.620 H76 LMK 130 LMK H77 H77 H 0 1 N N N ? ? ? -11.950 3.153 -1.056 H77 LMK 131 LMK H78 H78 H 0 1 N N N ? ? ? -14.130 2.057 -0.613 H78 LMK 132 LMK H79 H79 H 0 1 N N N ? ? ? -14.090 2.656 1.063 H79 LMK 133 LMK H80 H80 H 0 1 N N N ? ? ? -14.045 4.990 0.228 H80 LMK 134 LMK H81 H81 H 0 1 N N N ? ? ? -14.085 4.391 -1.448 H81 LMK 135 LMK H82 H82 H 0 1 N N N ? ? ? -16.264 3.295 -1.005 H82 LMK 136 LMK H83 H83 H 0 1 N N N ? ? ? -16.225 3.894 0.671 H83 LMK 137 LMK H84 H84 H 0 1 N N N ? ? ? -16.179 6.228 -0.164 H84 LMK 138 LMK H85 H85 H 0 1 N N N ? ? ? -16.219 5.630 -1.840 H85 LMK 139 LMK H86 H86 H 0 1 N N N ? ? ? -18.399 4.534 -1.396 H86 LMK 140 LMK H87 H87 H 0 1 N N N ? ? ? -18.359 5.132 0.279 H87 LMK 141 LMK H88 H88 H 0 1 N N N ? ? ? -18.314 7.467 -0.556 H88 LMK 142 LMK H89 H89 H 0 1 N N N ? ? ? -18.353 6.868 -2.231 H89 LMK 143 LMK H90 H90 H 0 1 N N N ? ? ? -20.533 5.772 -1.788 H90 LMK 144 LMK H91 H91 H 0 1 N N N ? ? ? -20.493 6.371 -0.112 H91 LMK 145 LMK H92 H92 H 0 1 N N N ? ? ? -20.448 8.705 -0.947 H92 LMK 146 LMK H93 H93 H 0 1 N N N ? ? ? -20.487 8.106 -2.623 H93 LMK 147 LMK H94 H94 H 0 1 N N N ? ? ? -21.882 7.839 -1.549 H94 LMK 148 # # 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 LMK O3 C4 DOUB N N 1 LMK C6 N4 SING N N 2 LMK C34 C33 SING N N 3 LMK O10 C28 SING N N 4 LMK C5 N4 SING N N 5 LMK C32 C33 SING N N 6 LMK C32 C31 SING N N 7 LMK C7 O1 SING N N 8 LMK C7 C8 SING N N 9 LMK N4 C3 SING N N 10 LMK N4 C46 SING N N 11 LMK C30 C31 SING N N 12 LMK C30 C29 SING N N 13 LMK C4 C3 SING N N 14 LMK C4 O2 SING N N 15 LMK C3 C2 SING N N 16 LMK O1 C1 SING N N 17 LMK C28 C29 SING N N 18 LMK C28 O8 SING N N 19 LMK C9 O8 SING N N 20 LMK C9 C8 SING N N 21 LMK C8 O7 SING N N 22 LMK O7 C10 SING N N 23 LMK C1 C2 SING N N 24 LMK O9 C10 SING N N 25 LMK C10 C11 SING N N 26 LMK C11 C12 SING N N 27 LMK C12 C13 SING N N 28 LMK C13 C14 SING N N 29 LMK C14 C15 SING N N 30 LMK C5 H1 SING N N 31 LMK C5 H2 SING N N 32 LMK C5 H3 SING N N 33 LMK C6 H4 SING N N 34 LMK C6 H5 SING N N 35 LMK C6 H6 SING N N 36 LMK C7 H7 SING N N 37 LMK C7 H8 SING N N 38 LMK C8 H9 SING N N 39 LMK C10 H10 SING N N 40 LMK C1 H11 SING N N 41 LMK C1 H12 SING N N 42 LMK C11 H13 SING N N 43 LMK C11 H14 SING N N 44 LMK C12 H15 SING N N 45 LMK C12 H16 SING N N 46 LMK C2 H17 SING N N 47 LMK C2 H18 SING N N 48 LMK C3 H19 SING N N 49 LMK C9 H20 SING N N 50 LMK C9 H21 SING N N 51 LMK O2 H22 SING N N 52 LMK C13 H24 SING N N 53 LMK C13 H25 SING N N 54 LMK C14 H26 SING N N 55 LMK C14 H27 SING N N 56 LMK C15 H28 SING N N 57 LMK C15 H29 SING N N 58 LMK C28 H31 SING N N 59 LMK C29 H32 SING N N 60 LMK C29 H33 SING N N 61 LMK C30 H34 SING N N 62 LMK C30 H35 SING N N 63 LMK C31 H36 SING N N 64 LMK C31 H37 SING N N 65 LMK C32 H38 SING N N 66 LMK C32 H39 SING N N 67 LMK C33 H40 SING N N 68 LMK C33 H41 SING N N 69 LMK C34 H42 SING N N 70 LMK C34 H43 SING N N 71 LMK C46 H45 SING N N 72 LMK C46 H46 SING N N 73 LMK C46 H47 SING N N 74 LMK O10 H48 SING N N 75 LMK O9 H49 SING N N 76 LMK C34 C16 SING N N 77 LMK C16 C17 SING N N 78 LMK C17 C18 SING N N 79 LMK C18 C19 SING N N 80 LMK C19 C20 SING N N 81 LMK C20 C21 SING N N 82 LMK C21 C22 SING N N 83 LMK C22 C23 SING N N 84 LMK C23 C24 SING N N 85 LMK C24 C25 SING N N 86 LMK C25 C26 SING N N 87 LMK C15 C27 SING N N 88 LMK C27 C35 SING N N 89 LMK C35 C36 SING N N 90 LMK C36 C37 SING N N 91 LMK C37 C38 SING N N 92 LMK C38 C39 SING N N 93 LMK C39 C40 SING N N 94 LMK C40 C41 SING N N 95 LMK C41 C42 SING N N 96 LMK C42 C43 SING N N 97 LMK C43 C44 SING N N 98 LMK C44 C45 SING N N 99 LMK C16 H23 SING N N 100 LMK C16 H30 SING N N 101 LMK C17 H44 SING N N 102 LMK C17 H50 SING N N 103 LMK C18 H51 SING N N 104 LMK C18 H52 SING N N 105 LMK C19 H53 SING N N 106 LMK C19 H54 SING N N 107 LMK C20 H55 SING N N 108 LMK C20 H56 SING N N 109 LMK C21 H57 SING N N 110 LMK C21 H58 SING N N 111 LMK C22 H59 SING N N 112 LMK C22 H60 SING N N 113 LMK C23 H61 SING N N 114 LMK C23 H62 SING N N 115 LMK C24 H63 SING N N 116 LMK C24 H64 SING N N 117 LMK C25 H65 SING N N 118 LMK C25 H66 SING N N 119 LMK C26 H67 SING N N 120 LMK C26 H68 SING N N 121 LMK C26 H69 SING N N 122 LMK C27 H70 SING N N 123 LMK C27 H71 SING N N 124 LMK C35 H72 SING N N 125 LMK C35 H73 SING N N 126 LMK C36 H74 SING N N 127 LMK C36 H75 SING N N 128 LMK C37 H76 SING N N 129 LMK C37 H77 SING N N 130 LMK C38 H78 SING N N 131 LMK C38 H79 SING N N 132 LMK C39 H80 SING N N 133 LMK C39 H81 SING N N 134 LMK C40 H82 SING N N 135 LMK C40 H83 SING N N 136 LMK C41 H84 SING N N 137 LMK C41 H85 SING N N 138 LMK C42 H86 SING N N 139 LMK C42 H87 SING N N 140 LMK C43 H88 SING N N 141 LMK C43 H89 SING N N 142 LMK C44 H90 SING N N 143 LMK C44 H91 SING N N 144 LMK C45 H92 SING N N 145 LMK C45 H93 SING N N 146 LMK C45 H94 SING N N 147 # # 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 LMK InChI InChI 1.03 "InChI=1S/C46H93NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-44(48)53-41-42(40-52-39-38-43(46(50)51)47(3,4)5)54-45(49)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h42-45,48-49H,6-41H2,1-5H3/p+1/t42-,43+,44+,45-/m0/s1" LMK InChIKey InChI 1.03 BUXLRCGOLVGJEI-LHQLQFMZSA-O LMK SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCCCCCCC[C@H](O)OC[C@H](COCC[C@H](C(O)=O)[N+](C)(C)C)O[C@H](O)CCCCCCCCCCCCCCCCC" LMK SMILES CACTVS 3.385 "CCCCCCCCCCCCCCCCC[CH](O)OC[CH](COCC[CH](C(O)=O)[N+](C)(C)C)O[CH](O)CCCCCCCCCCCCCCCCC" LMK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCCC[C@H](O)OC[C@H](COCC[C@H](C(=O)O)[N+](C)(C)C)O[C@@H](CCCCCCCCCCCCCCCCC)O" LMK SMILES "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCCCC(O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(CCCCCCCCCCCCCCCCC)O" # _pdbx_chem_comp_identifier.comp_id LMK _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 "trimethyl-[(2~{R})-1-oxidanyl-1-oxidanylidene-4-[(2~{S})-2-[(1~{S})-1-oxidanyloctadecoxy]-3-[(1~{R})-1-oxidanyloctadecoxy]propoxy]butan-2-yl]azanium" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LMK "Create component" 2019-08-27 EBI LMK "Initial release" 2020-06-24 RCSB ##