data_LBN # _chem_comp.id LBN _chem_comp.name 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C42 H82 N O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(2R)-2-[(9Z)-9-Octadecenoyloxy]-3-(palmitoyloxy)propyl 2-(trimethylammonio)ethyl phosphate" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-02-14 _chem_comp.pdbx_modified_date 2020-06-17 _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 760.076 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LBN _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 6PQO _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 LBN C1 C1 C 0 1 N N N 119.368 -121.330 183.009 0.399 -4.818 -1.131 C1 LBN 1 LBN N1 N1 N 1 1 N N N 119.838 -116.693 180.622 -4.332 -2.556 2.992 N1 LBN 2 LBN P1 P1 P 0 1 N N N 118.194 -121.622 180.570 -1.103 -4.903 1.078 P1 LBN 3 LBN C2 C2 C 0 1 N N R 120.733 -122.076 182.802 0.832 -3.827 -2.213 C2 LBN 4 LBN C3 C3 C 0 1 N N N 121.918 -121.113 183.069 -0.407 -3.203 -2.857 C3 LBN 5 LBN C4 C4 C 0 1 N N N 119.436 -122.899 193.495 -11.856 3.620 0.028 C4 LBN 6 LBN C5 C5 C 0 1 N N N 120.493 -131.215 190.610 13.337 0.036 0.068 C5 LBN 7 LBN C6 C6 C 0 1 N N N 120.090 -118.206 180.621 -3.173 -2.919 3.818 C6 LBN 8 LBN O1 O1 O 0 1 N N N 118.403 -121.935 182.215 -0.458 -4.159 -0.197 O1 LBN 9 LBN C7 C7 C 0 1 N N N 119.700 -123.411 194.934 -13.068 4.221 -0.688 C7 LBN 10 LBN C8 C8 C 0 1 N N N 119.599 -132.431 190.856 13.007 1.451 -0.331 C8 LBN 11 LBN C9 C9 C 0 1 N N N 118.828 -119.021 180.237 -2.498 -4.162 3.233 C9 LBN 12 LBN O2 O2 O 0 1 N N N 119.267 -120.288 180.133 -1.901 -3.832 1.977 O2 LBN 13 LBN C10 C10 C 0 1 N N N 118.454 -123.451 195.857 -13.998 4.869 0.340 C10 LBN 14 LBN C11 C11 C 0 1 N N N 120.082 -133.517 191.901 14.019 2.408 0.301 C11 LBN 15 LBN C12 C12 C 0 1 N N N 119.300 -116.221 179.278 -3.870 -2.103 1.673 C12 LBN 16 LBN O3 O3 O -1 1 N N N 118.865 -122.670 179.769 -2.079 -5.999 0.595 O3 LBN 17 LBN C13 C13 C 0 1 N N N 118.751 -123.842 197.320 -15.209 5.470 -0.376 C13 LBN 18 LBN C14 C14 C 0 1 N N N 119.171 -133.732 193.143 13.683 3.845 -0.104 C14 LBN 19 LBN C15 C15 C 0 1 N N N 121.139 -115.979 180.936 -5.204 -3.727 2.830 C15 LBN 20 LBN O4 O4 O 0 1 N N N 116.870 -121.017 180.339 0.020 -5.548 1.920 O4 LBN 21 LBN C16 C16 C 0 1 N N N 118.216 -122.823 198.346 -16.139 6.118 0.652 C16 LBN 22 LBN C17 C17 C 0 1 N N N 119.742 -134.678 194.235 14.696 4.803 0.528 C17 LBN 23 LBN C18 C18 C 0 1 N N N 118.820 -116.337 181.695 -5.081 -1.475 3.647 C18 LBN 24 LBN C19 C19 C 0 1 N N N 118.570 -123.193 199.783 -17.351 6.719 -0.064 C19 LBN 25 LBN C20 C20 C 0 1 N N N 119.080 -134.505 195.631 14.360 6.240 0.123 C20 LBN 26 LBN C21 C21 C 0 1 N N N 118.656 -121.987 200.708 -18.281 7.367 0.963 C21 LBN 27 LBN C22 C22 C 0 1 N N N 119.274 -135.667 196.657 15.372 7.197 0.755 C22 LBN 28 LBN C23 C23 C 0 1 N N N 118.833 -135.175 198.061 15.037 8.634 0.350 C23 LBN 29 LBN C24 C24 C 0 1 N N N 118.692 -136.251 199.122 16.049 9.592 0.982 C24 LBN 30 LBN C25 C25 C 0 1 N N N 124.142 -121.207 183.992 -2.375 -2.014 -2.230 C25 LBN 31 LBN O5 O5 O 0 1 N N N 123.050 -121.870 183.496 -1.241 -2.608 -1.828 O5 LBN 32 LBN C26 C26 C 0 1 N N N 123.871 -120.376 185.213 -3.291 -1.375 -1.218 C26 LBN 33 LBN O6 O6 O 0 1 N N N 125.232 -121.306 183.471 -2.662 -1.992 -3.404 O6 LBN 34 LBN C27 C27 C 0 1 N N N 124.271 -121.047 186.521 -4.503 -0.775 -1.934 C27 LBN 35 LBN C28 C28 C 0 1 N N N 123.889 -120.248 187.771 -5.432 -0.126 -0.906 C28 LBN 36 LBN C29 C29 C 0 1 N N N 122.499 -120.545 188.360 -6.644 0.474 -1.622 C29 LBN 37 LBN C30 C30 C 0 1 N N N 122.525 -121.147 189.761 -7.574 1.122 -0.595 C30 LBN 38 LBN C31 C31 C 0 1 N N N 121.233 -121.059 190.585 -8.785 1.723 -1.311 C31 LBN 39 LBN C32 C32 C 0 1 N N N 120.914 -122.276 191.449 -9.715 2.372 -0.283 C32 LBN 40 LBN C33 C33 C 0 1 N N N 120.512 -121.963 192.895 -10.927 2.972 -0.999 C33 LBN 41 LBN C34 C34 C 0 1 N N N 120.422 -123.175 185.047 2.970 -2.995 -1.567 C34 LBN 42 LBN O7 O7 O 0 1 N N N 120.911 -123.157 183.759 1.645 -2.783 -1.615 O7 LBN 43 LBN C35 C35 C 0 1 N N N 119.571 -124.399 185.339 3.877 -1.956 -0.961 C35 LBN 44 LBN O8 O8 O 0 1 N N N 120.699 -122.284 185.827 3.434 -4.019 -2.009 O8 LBN 45 LBN C36 C36 C 0 1 N N N 119.817 -125.095 186.702 5.327 -2.441 -1.031 C36 LBN 46 LBN C37 C37 C 0 1 N N N 118.861 -124.751 187.856 6.248 -1.386 -0.415 C37 LBN 47 LBN C38 C38 C 0 1 N N N 118.670 -125.827 188.960 7.697 -1.871 -0.485 C38 LBN 48 LBN C39 C39 C 0 1 N N N 119.354 -127.195 188.644 8.619 -0.816 0.130 C39 LBN 49 LBN C40 C40 C 0 1 N N N 118.544 -128.480 189.045 10.068 -1.302 0.060 C40 LBN 50 LBN C41 C41 C 0 1 N N N 119.183 -129.899 188.846 10.989 -0.246 0.675 C41 LBN 51 LBN C42 C42 C 0 1 N N N 120.309 -130.180 189.772 12.417 -0.725 0.607 C42 LBN 52 LBN H1 H1 H 0 1 N N N 119.476 -120.274 182.720 -0.136 -5.649 -1.592 H1 LBN 53 LBN H2 H2 H 0 1 N N N 119.069 -121.392 184.066 1.280 -5.197 -0.611 H2 LBN 54 LBN H3 H3 H 0 1 N N N 120.789 -122.452 181.770 1.413 -4.350 -2.973 H3 LBN 55 LBN H4 H4 H 0 1 N N N 122.166 -120.570 182.145 -0.100 -2.433 -3.565 H4 LBN 56 LBN H5 H5 H 0 1 N N N 121.639 -120.394 183.854 -0.971 -3.974 -3.382 H5 LBN 57 LBN H6 H6 H 0 1 N N N 118.482 -122.352 193.503 -11.320 4.408 0.558 H6 LBN 58 LBN H7 H7 H 0 1 N N N 119.350 -123.776 192.837 -12.192 2.867 0.741 H7 LBN 59 LBN H8 H8 H 0 1 N N N 121.402 -131.183 191.193 14.333 -0.352 -0.091 H8 LBN 60 LBN H9 H9 H 0 1 N N N 120.413 -118.510 181.628 -2.463 -2.092 3.831 H9 LBN 61 LBN H10 H10 H 0 1 N N N 120.887 -118.430 179.897 -3.503 -3.131 4.835 H10 LBN 62 LBN H11 H11 H 0 1 N N N 120.105 -124.431 194.864 -12.732 4.974 -1.400 H11 LBN 63 LBN H12 H12 H 0 1 N N N 120.447 -122.751 195.399 -13.604 3.433 -1.217 H12 LBN 64 LBN H13 H13 H 0 1 N N N 118.625 -132.055 191.203 13.049 1.542 -1.417 H13 LBN 65 LBN H14 H14 H 0 1 N N N 119.471 -132.942 189.890 12.004 1.701 0.015 H14 LBN 66 LBN H15 H15 H 0 1 N N N 118.416 -118.672 179.279 -1.729 -4.515 3.919 H15 LBN 67 LBN H16 H16 H 0 1 N N N 118.059 -118.939 181.019 -3.243 -4.945 3.087 H16 LBN 68 LBN H17 H17 H 0 1 N N N 117.994 -122.452 195.855 -14.333 4.116 1.053 H17 LBN 69 LBN H18 H18 H 0 1 N N N 117.744 -124.183 195.444 -13.462 5.657 0.869 H18 LBN 70 LBN H19 H19 H 0 1 N N N 120.161 -134.479 191.373 13.976 2.318 1.386 H19 LBN 71 LBN H20 H20 H 0 1 N N N 119.130 -115.135 179.311 -4.689 -1.605 1.153 H20 LBN 72 LBN H21 H21 H 0 1 N N N 120.030 -116.454 178.489 -3.041 -1.407 1.798 H21 LBN 73 LBN H22 H22 H 0 1 N N N 118.351 -116.734 179.063 -3.539 -2.962 1.089 H22 LBN 74 LBN H23 H23 H 0 1 N N N 118.285 -124.818 197.522 -14.874 6.223 -1.089 H23 LBN 75 LBN H24 H24 H 0 1 N N N 119.841 -123.923 197.445 -15.746 4.682 -0.905 H24 LBN 76 LBN H25 H25 H 0 1 N N N 118.991 -132.750 193.605 13.726 3.936 -1.190 H25 LBN 77 LBN H26 H26 H 0 1 N N N 121.522 -116.324 181.908 -6.064 -3.458 2.217 H26 LBN 78 LBN H27 H27 H 0 1 N N N 121.877 -116.200 180.151 -4.648 -4.530 2.344 H27 LBN 79 LBN H28 H28 H 0 1 N N N 120.961 -114.894 180.977 -5.546 -4.063 3.808 H28 LBN 80 LBN H30 H30 H 0 1 N N N 118.647 -121.837 198.120 -16.475 5.365 1.364 H30 LBN 81 LBN H31 H31 H 0 1 N N N 117.121 -122.774 198.255 -15.603 6.906 1.181 H31 LBN 82 LBN H32 H32 H 0 1 N N N 119.590 -135.717 193.907 14.653 4.712 1.613 H32 LBN 83 LBN H33 H33 H 0 1 N N N 120.819 -134.479 194.336 15.698 4.552 0.181 H33 LBN 84 LBN H34 H34 H 0 1 N N N 119.189 -116.670 182.676 -5.423 -1.811 4.625 H34 LBN 85 LBN H35 H35 H 0 1 N N N 118.669 -115.247 181.710 -4.434 -0.606 3.767 H35 LBN 86 LBN H36 H36 H 0 1 N N N 117.865 -116.836 181.474 -5.941 -1.206 3.033 H36 LBN 87 LBN H37 H37 H 0 1 N N N 117.798 -123.875 200.169 -17.015 7.472 -0.777 H37 LBN 88 LBN H38 H38 H 0 1 N N N 119.544 -123.704 199.783 -17.887 5.931 -0.594 H38 LBN 89 LBN H39 H39 H 0 1 N N N 119.493 -133.591 196.083 14.403 6.331 -0.963 H39 LBN 90 LBN H40 H40 H 0 1 N N N 117.999 -134.380 195.472 13.357 6.490 0.469 H40 LBN 91 LBN H41 H41 H 0 1 N N N 118.913 -122.321 201.724 -18.616 6.614 1.676 H41 LBN 92 LBN H42 H42 H 0 1 N N N 119.431 -121.298 200.341 -17.744 8.155 1.493 H42 LBN 93 LBN H43 H43 H 0 1 N N N 117.685 -121.470 200.727 -19.144 7.795 0.453 H43 LBN 94 LBN H44 H44 H 0 1 N N N 118.661 -136.530 196.358 15.329 7.106 1.840 H44 LBN 95 LBN H45 H45 H 0 1 N N N 120.333 -135.962 196.685 16.375 6.947 0.408 H45 LBN 96 LBN H46 H46 H 0 1 N N N 119.579 -134.448 198.414 15.079 8.725 -0.736 H46 LBN 97 LBN H47 H47 H 0 1 N N N 117.858 -134.677 197.954 14.034 8.884 0.696 H47 LBN 98 LBN H48 H48 H 0 1 N N N 118.377 -135.792 200.071 15.810 10.615 0.693 H48 LBN 99 LBN H49 H49 H 0 1 N N N 117.938 -136.985 198.802 16.006 9.501 2.067 H49 LBN 100 LBN H50 H50 H 0 1 N N N 119.659 -136.756 199.262 17.051 9.341 0.635 H50 LBN 101 LBN H51 H51 H 0 1 N N N 124.432 -119.434 185.122 -3.627 -2.129 -0.505 H51 LBN 102 LBN H52 H52 H 0 1 N N N 122.793 -120.159 185.251 -2.755 -0.588 -0.689 H52 LBN 103 LBN H53 H53 H 0 1 N N N 123.776 -122.028 186.572 -4.167 -0.022 -2.647 H53 LBN 104 LBN H54 H54 H 0 1 N N N 125.362 -121.186 186.519 -5.039 -1.562 -2.463 H54 LBN 105 LBN H55 H55 H 0 1 N N N 124.637 -120.461 188.549 -5.768 -0.880 -0.194 H55 LBN 106 LBN H56 H56 H 0 1 N N N 123.924 -119.180 187.512 -4.896 0.661 -0.377 H56 LBN 107 LBN H57 H57 H 0 1 N N N 121.934 -119.602 188.401 -6.308 1.227 -2.335 H57 LBN 108 LBN H58 H58 H 0 1 N N N 121.986 -121.252 187.691 -7.180 -0.314 -2.152 H58 LBN 109 LBN H59 H59 H 0 1 N N N 122.781 -122.212 189.659 -7.909 0.369 0.118 H59 LBN 110 LBN H60 H60 H 0 1 N N N 123.315 -120.633 190.328 -7.037 1.910 -0.065 H60 LBN 111 LBN H61 H61 H 0 1 N N N 121.314 -120.186 191.249 -8.450 2.476 -2.023 H61 LBN 112 LBN H62 H62 H 0 1 N N N 120.396 -120.912 189.886 -9.322 0.935 -1.840 H62 LBN 113 LBN H63 H63 H 0 1 N N N 120.084 -122.821 190.976 -10.051 1.618 0.430 H63 LBN 114 LBN H64 H64 H 0 1 N N N 121.807 -122.918 191.475 -9.179 3.159 0.246 H64 LBN 115 LBN H65 H65 H 0 1 N N N 121.413 -122.034 193.522 -11.463 2.184 -1.528 H65 LBN 116 LBN H66 H66 H 0 1 N N N 120.124 -120.934 192.926 -10.591 3.725 -1.712 H66 LBN 117 LBN H67 H67 H 0 1 N N N 118.516 -124.090 185.306 3.780 -1.021 -1.514 H67 LBN 118 LBN H68 H68 H 0 1 N N N 119.762 -125.137 184.546 3.599 -1.792 0.080 H68 LBN 119 LBN H69 H69 H 0 1 N N N 119.754 -126.180 186.534 5.424 -3.375 -0.477 H69 LBN 120 LBN H70 H70 H 0 1 N N N 120.834 -124.833 187.027 5.605 -2.605 -2.072 H70 LBN 121 LBN H71 H71 H 0 1 N N N 119.242 -123.841 188.342 6.151 -0.452 -0.969 H71 LBN 122 LBN H72 H72 H 0 1 N N N 117.873 -124.546 187.418 5.969 -1.222 0.625 H72 LBN 123 LBN H73 H73 H 0 1 N N N 119.093 -125.438 189.898 7.794 -2.805 0.068 H73 LBN 124 LBN H74 H74 H 0 1 N N N 117.592 -126.002 189.089 7.976 -2.035 -1.526 H74 LBN 125 LBN H75 H75 H 0 1 N N N 119.537 -127.237 187.560 8.521 0.118 -0.423 H75 LBN 126 LBN H76 H76 H 0 1 N N N 118.306 -128.385 190.115 10.165 -2.236 0.614 H76 LBN 127 LBN H77 H77 H 0 1 N N N 118.403 -130.657 189.007 10.892 0.688 0.122 H77 LBN 128 LBN H78 H78 H 0 1 N N N 119.556 -129.971 187.814 10.711 -0.083 1.717 H78 LBN 129 LBN H79 H79 H 0 1 N N N 121.098 -129.443 189.772 12.681 -1.694 1.003 H79 LBN 130 LBN H80 H80 H 0 1 N N N 121.076 -133.215 192.263 15.021 2.158 -0.046 H80 LBN 131 LBN H81 H81 H 0 1 N N N 118.217 -134.154 192.794 12.681 4.096 0.242 H81 LBN 132 LBN H82 H82 H 0 1 N N N 120.315 -127.222 189.179 8.340 -0.652 1.171 H82 LBN 133 LBN H83 H83 H 0 1 N N N 117.613 -128.465 188.459 10.347 -1.465 -0.980 H83 LBN 134 # # 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 LBN C12 N1 SING N N 1 LBN O3 P1 SING N N 2 LBN O2 C9 SING N N 3 LBN O2 P1 SING N N 4 LBN C9 C6 SING N N 5 LBN O4 P1 DOUB N N 6 LBN P1 O1 SING N N 7 LBN C6 N1 SING N N 8 LBN N1 C15 SING N N 9 LBN N1 C18 SING N N 10 LBN O1 C1 SING N N 11 LBN C2 C1 SING N N 12 LBN C2 C3 SING N N 13 LBN C2 O7 SING N N 14 LBN C3 O5 SING N N 15 LBN O6 C25 DOUB N N 16 LBN O5 C25 SING N N 17 LBN O7 C34 SING N N 18 LBN C25 C26 SING N N 19 LBN C34 C35 SING N N 20 LBN C34 O8 DOUB N N 21 LBN C26 C27 SING N N 22 LBN C35 C36 SING N N 23 LBN C27 C28 SING N N 24 LBN C36 C37 SING N N 25 LBN C28 C29 SING N N 26 LBN C37 C38 SING N N 27 LBN C29 C30 SING N N 28 LBN C39 C38 SING N N 29 LBN C39 C40 SING N N 30 LBN C41 C40 SING N N 31 LBN C41 C42 SING N N 32 LBN C30 C31 SING N N 33 LBN C42 C5 DOUB N Z 34 LBN C31 C32 SING N N 35 LBN C5 C8 SING N N 36 LBN C8 C11 SING N N 37 LBN C32 C33 SING N N 38 LBN C11 C14 SING N N 39 LBN C33 C4 SING N N 40 LBN C14 C17 SING N N 41 LBN C4 C7 SING N N 42 LBN C17 C20 SING N N 43 LBN C7 C10 SING N N 44 LBN C20 C22 SING N N 45 LBN C10 C13 SING N N 46 LBN C22 C23 SING N N 47 LBN C13 C16 SING N N 48 LBN C23 C24 SING N N 49 LBN C16 C19 SING N N 50 LBN C19 C21 SING N N 51 LBN C1 H1 SING N N 52 LBN C1 H2 SING N N 53 LBN C2 H3 SING N N 54 LBN C3 H4 SING N N 55 LBN C3 H5 SING N N 56 LBN C4 H6 SING N N 57 LBN C4 H7 SING N N 58 LBN C5 H8 SING N N 59 LBN C6 H9 SING N N 60 LBN C6 H10 SING N N 61 LBN C7 H11 SING N N 62 LBN C7 H12 SING N N 63 LBN C8 H13 SING N N 64 LBN C8 H14 SING N N 65 LBN C9 H15 SING N N 66 LBN C9 H16 SING N N 67 LBN C10 H17 SING N N 68 LBN C10 H18 SING N N 69 LBN C11 H19 SING N N 70 LBN C12 H20 SING N N 71 LBN C12 H21 SING N N 72 LBN C12 H22 SING N N 73 LBN C13 H23 SING N N 74 LBN C13 H24 SING N N 75 LBN C14 H25 SING N N 76 LBN C15 H26 SING N N 77 LBN C15 H27 SING N N 78 LBN C15 H28 SING N N 79 LBN C16 H30 SING N N 80 LBN C16 H31 SING N N 81 LBN C17 H32 SING N N 82 LBN C17 H33 SING N N 83 LBN C18 H34 SING N N 84 LBN C18 H35 SING N N 85 LBN C18 H36 SING N N 86 LBN C19 H37 SING N N 87 LBN C19 H38 SING N N 88 LBN C20 H39 SING N N 89 LBN C20 H40 SING N N 90 LBN C21 H41 SING N N 91 LBN C21 H42 SING N N 92 LBN C21 H43 SING N N 93 LBN C22 H44 SING N N 94 LBN C22 H45 SING N N 95 LBN C23 H46 SING N N 96 LBN C23 H47 SING N N 97 LBN C24 H48 SING N N 98 LBN C24 H49 SING N N 99 LBN C24 H50 SING N N 100 LBN C26 H51 SING N N 101 LBN C26 H52 SING N N 102 LBN C27 H53 SING N N 103 LBN C27 H54 SING N N 104 LBN C28 H55 SING N N 105 LBN C28 H56 SING N N 106 LBN C29 H57 SING N N 107 LBN C29 H58 SING N N 108 LBN C30 H59 SING N N 109 LBN C30 H60 SING N N 110 LBN C31 H61 SING N N 111 LBN C31 H62 SING N N 112 LBN C32 H63 SING N N 113 LBN C32 H64 SING N N 114 LBN C33 H65 SING N N 115 LBN C33 H66 SING N N 116 LBN C35 H67 SING N N 117 LBN C35 H68 SING N N 118 LBN C36 H69 SING N N 119 LBN C36 H70 SING N N 120 LBN C37 H71 SING N N 121 LBN C37 H72 SING N N 122 LBN C38 H73 SING N N 123 LBN C38 H74 SING N N 124 LBN C39 H75 SING N N 125 LBN C40 H76 SING N N 126 LBN C41 H77 SING N N 127 LBN C41 H78 SING N N 128 LBN C42 H79 SING N N 129 LBN C11 H80 SING N N 130 LBN C14 H81 SING N N 131 LBN C39 H82 SING N N 132 LBN C40 H83 SING N N 133 # # 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 LBN SMILES ACDLabs 12.01 "C(C(COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCCCC=[C@H]CCCCCCCC)=O)OP(OCC[N+](C)(C)C)([O-])=O" LBN InChI InChI 1.03 "InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1" LBN InChIKey InChI 1.03 WTJKGGKOPKCXLL-VYOBOKEXSA-N LBN SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC" LBN SMILES CACTVS 3.385 "CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC" LBN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC" LBN SMILES "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC" # # 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 LBN "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-3-(hexadecanoyloxy)-2-{[(9Z)-octadec-9-enoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate" LBN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(2~{R})-3-hexadecanoyloxy-2-[(~{Z})-octadec-9-enoyl]oxy-propyl] 2-(trimethylazaniumyl)ethyl phosphate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LBN "Create component" 2013-02-14 RCSB LBN "Other modification" 2018-04-18 RCSB LBN "Other modification" 2020-01-02 RCSB LBN "Initial release" 2020-01-08 RCSB LBN "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id LBN _pdbx_chem_comp_synonyms.name "(2R)-2-[(9Z)-9-Octadecenoyloxy]-3-(palmitoyloxy)propyl 2-(trimethylammonio)ethyl phosphate" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##