data_PLD # _chem_comp.id PLD _chem_comp.name "di-heneicosanoyl phosphatidyl choline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C50 H101 N O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2002-07-25 _chem_comp.pdbx_modified_date 2021-08-11 _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 875.313 _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 1LSH _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 PLD C1 C1 C 0 1 N N N 70.953 33.058 37.319 0.905 -5.363 -1.278 C1 PLD 1 PLD C2 C2 C 0 1 N N R 70.580 34.411 36.747 1.125 -4.441 -2.479 C2 PLD 2 PLD C3 C3 C 0 1 N N N 69.573 35.314 37.645 -0.226 -4.084 -3.102 C3 PLD 3 PLD C4 C4 C 0 1 N N N ? ? ? -2.047 -4.797 3.063 C4 PLD 4 PLD C5 C5 C 0 1 N N N ? ? ? -3.140 -3.783 3.405 C5 PLD 5 PLD C6 C6 C 0 1 N N N ? ? ? -2.622 -3.855 5.747 C6 PLD 6 PLD C7 C7 C 0 1 N N N ? ? ? -4.806 -3.177 5.022 C7 PLD 7 PLD C8 C8 C 0 1 N N N ? ? ? -4.126 -5.467 4.800 C8 PLD 8 PLD "C'" "C'" C 0 1 N N N 71.937 36.314 35.552 3.135 -3.231 -2.057 "C'" PLD 9 PLD "C1'" "C1'" C 0 1 N N N 72.772 37.143 36.583 3.896 -2.007 -1.617 "C1'" PLD 10 PLD "C2'" "C2'" C 0 1 N N N 73.773 38.018 35.838 5.399 -2.274 -1.730 "C2'" PLD 11 PLD "C3'" "C3'" C 0 1 N N N 74.660 38.855 36.772 6.172 -1.031 -1.283 "C3'" PLD 12 PLD "C4'" "C4'" C 0 1 N N N 74.758 40.352 36.444 7.674 -1.298 -1.396 "C4'" PLD 13 PLD "C5'" "C5'" C 0 1 N N N 74.143 40.603 35.053 8.447 -0.055 -0.949 "C5'" PLD 14 PLD "C6'" "C6'" C 0 1 N N N 75.172 41.635 34.458 9.950 -0.322 -1.062 "C6'" PLD 15 PLD "C7'" "C7'" C 0 1 N N N ? ? ? 10.723 0.921 -0.615 "C7'" PLD 16 PLD "C8'" "C8'" C 0 1 N N N ? ? ? 12.225 0.654 -0.728 "C8'" PLD 17 PLD "C9'" "C9'" C 0 1 N N N ? ? ? 12.998 1.897 -0.281 "C9'" PLD 18 PLD "CA'" "'C10" C 0 1 N N N ? ? ? 14.501 1.630 -0.394 "CA'" PLD 19 PLD "CB'" "'C11" C 0 1 N N N ? ? ? 15.274 2.873 0.053 "CB'" PLD 20 PLD CB 'C"' C 0 1 N N N 69.438 34.074 39.923 -2.274 -3.026 -2.501 CB PLD 21 PLD C1B 'C1"' C 0 1 N N N 69.262 34.787 41.280 -3.169 -2.293 -1.534 C1B PLD 22 PLD C2B 'C2"' C 0 1 N N N 70.694 35.010 41.845 -4.508 -1.988 -2.210 C2B PLD 23 PLD C3B 'C3"' C 0 1 N N N 71.460 36.163 41.151 -5.416 -1.244 -1.229 C3B PLD 24 PLD C4B 'C4"' C 0 1 N N N 70.766 37.267 40.297 -6.754 -0.939 -1.904 C4B PLD 25 PLD C5B 'C5"' C 0 1 N N N 71.449 38.652 40.494 -7.663 -0.195 -0.923 C5B PLD 26 PLD C6B 'C6"' C 0 1 N N N 70.382 39.427 41.262 -9.001 0.111 -1.599 C6B PLD 27 PLD C7B 'C7"' C 0 1 N N N 70.663 40.852 41.618 -9.910 0.854 -0.617 C7B PLD 28 PLD C8B 'C8"' C 0 1 N N N 69.904 41.143 42.876 -11.248 1.160 -1.293 C8B PLD 29 PLD C9B 'C9"' C 0 1 N N N 70.749 42.018 43.814 -12.156 1.903 -0.312 C9B PLD 30 PLD CAA '"C10' C 0 1 N N N 70.112 43.408 43.976 -13.495 2.209 -0.987 CAA PLD 31 PLD CBA '"C11' C 0 1 N N N 70.054 44.238 42.647 -14.403 2.953 -0.006 CBA PLD 32 PLD "O'" "O'" O 0 1 N N N 71.612 36.821 34.480 3.732 -4.215 -2.423 "O'" PLD 33 PLD OB 'O"' O 0 1 N N N 70.188 33.080 39.977 -2.629 -3.194 -3.644 OB PLD 34 PLD O2 O2 O 0 1 N N N 71.616 34.977 35.836 1.792 -3.228 -2.042 O2 PLD 35 PLD O3 O3 O 0 1 N N N 68.784 34.600 38.694 -1.083 -3.491 -2.092 O3 PLD 36 PLD O1P O1P O 0 1 N N N 72.009 31.873 35.409 -0.874 -6.733 0.902 O1P PLD 37 PLD O2P O2P O 0 1 N N N 70.866 29.734 36.083 0.985 -5.424 1.996 O2P PLD 38 PLD O3P O3P O 0 1 N N N 70.057 32.032 36.824 0.020 -4.732 -0.349 O3P PLD 39 PLD O4P O4P O 0 1 N N N 69.823 31.391 34.379 -1.450 -4.451 1.812 O4P PLD 40 PLD N N N 1 1 N N N ? ? ? -3.674 -4.070 4.744 N PLD 41 PLD P P P 0 1 N N R 70.751 31.181 35.692 -0.342 -5.365 1.086 P PLD 42 PLD "CC'" "'C12" C 0 1 N N N ? ? ? 16.777 2.606 -0.060 "CC'" PLD 43 PLD "CD'" "'C13" C 0 1 N N N ? ? ? 17.550 3.849 0.387 "CD'" PLD 44 PLD "CE'" "'C14" C 0 1 N N N ? ? ? 19.052 3.582 0.274 "CE'" PLD 45 PLD "CF'" "'C15" C 0 1 N N N ? ? ? 19.825 4.825 0.720 "CF'" PLD 46 PLD "CG'" "'C16" C 0 1 N N N ? ? ? 21.328 4.558 0.608 "CG'" PLD 47 PLD "CH'" "'C17" C 0 1 N N N ? ? ? 22.101 5.801 1.054 "CH'" PLD 48 PLD "CI'" "'C18" C 0 1 N N N ? ? ? 23.603 5.535 0.942 "CI'" PLD 49 PLD "CJ'" "'C19" C 0 1 N N N ? ? ? 24.376 6.777 1.388 "CJ'" PLD 50 PLD "CK'" "'C20" C 0 1 N N N ? ? ? 25.879 6.510 1.275 "CK'" PLD 51 PLD CCA '"C12' C 0 1 N N N 68.715 44.930 42.339 -15.741 3.258 -0.682 CCA PLD 52 PLD CDA '"C13' C 0 1 N N N 67.437 44.321 42.963 -16.650 4.002 0.300 CDA PLD 53 PLD CEA '"C14' C 0 1 N N N 66.344 43.902 41.980 -17.988 4.308 -0.376 CEA PLD 54 PLD CFA '"C15' C 0 1 N N N 65.003 44.502 42.410 -18.897 5.051 0.605 CFA PLD 55 PLD CGA '"C16' C 0 1 N N N ? ? ? -20.235 5.357 -0.070 CGA PLD 56 PLD CHA '"C17' C 0 1 N N N ? ? ? -21.144 6.100 0.911 CHA PLD 57 PLD CIA '"C18' C 0 1 N N N ? ? ? -22.482 6.406 0.235 CIA PLD 58 PLD CJA '"C19' C 0 1 N N N ? ? ? -23.390 7.150 1.217 CJA PLD 59 PLD CKA '"C20' C 0 1 N N N ? ? ? -24.729 7.455 0.541 CKA PLD 60 PLD H11 1H1 H 0 1 N N N 71.983 32.812 37.020 0.467 -6.302 -1.616 H11 PLD 61 PLD H12 2H1 H 0 1 N N N 70.874 33.101 38.415 1.860 -5.561 -0.792 H12 PLD 62 PLD H2 H2 H 0 1 N N N 69.804 34.307 35.974 1.744 -4.950 -3.218 H2 PLD 63 PLD H31 1H3 H 0 1 N N N 70.186 36.069 38.159 -0.074 -3.372 -3.914 H31 PLD 64 PLD H32 2H3 H 0 1 N N N 68.829 35.712 36.939 -0.695 -4.986 -3.494 H32 PLD 65 PLD H41 1H4 H 0 1 N N N ? ? ? -1.286 -4.789 3.844 H41 PLD 66 PLD H42 2H4 H 0 1 N N N ? ? ? -2.485 -5.793 2.993 H42 PLD 67 PLD H51 1H5 H 0 1 N N N ? ? ? -2.720 -2.777 3.390 H51 PLD 68 PLD H52 2H5 H 0 1 N N N ? ? ? -3.943 -3.852 2.671 H52 PLD 69 PLD H61 1H6 H 0 1 N N N ? ? ? -2.286 -2.819 5.704 H61 PLD 70 PLD H62 2H6 H 0 1 N N N ? ? ? -3.018 -4.069 6.740 H62 PLD 71 PLD H63 3H6 H 0 1 N N N ? ? ? -1.782 -4.518 5.540 H63 PLD 72 PLD H71 1H7 H 0 1 N N N ? ? ? -5.586 -3.337 4.277 H71 PLD 73 PLD H72 2H7 H 0 1 N N N ? ? ? -5.202 -3.391 6.014 H72 PLD 74 PLD H73 3H7 H 0 1 N N N ? ? ? -4.470 -2.141 4.979 H73 PLD 75 PLD H81 1H8 H 0 1 N N N ? ? ? -3.267 -6.131 4.705 H81 PLD 76 PLD H82 2H8 H 0 1 N N N ? ? ? -4.623 -5.649 5.753 H82 PLD 77 PLD H83 3H8 H 0 1 N N N ? ? ? -4.824 -5.656 3.984 H83 PLD 78 PLD "H1'1" "1H1'" H 0 0 N N N 72.097 37.779 37.174 3.628 -1.164 -2.253 "H1'1" PLD 79 PLD "H1'2" "2H1'" H 0 0 N N N 73.311 36.458 37.254 3.645 -1.776 -0.582 "H1'2" PLD 80 PLD "H2'1" "1H2'" H 0 0 N N N 74.424 37.363 35.240 5.667 -3.117 -1.093 "H2'1" PLD 81 PLD "H2'2" "2H2'" H 0 0 N N N 73.197 38.719 35.216 5.650 -2.506 -2.764 "H2'2" PLD 82 PLD "H3'1" "1H3'" H 0 0 N N N 74.243 38.768 37.786 5.904 -0.188 -1.919 "H3'1" PLD 83 PLD "H3'2" "2H3'" H 0 0 N N N 75.678 38.455 36.658 5.920 -0.800 -0.248 "H3'2" PLD 84 PLD "H4'1" "1H4'" H 0 0 N N N 74.210 40.933 37.201 7.942 -2.141 -0.759 "H4'1" PLD 85 PLD "H4'2" "2H4'" H 0 0 N N N 75.813 40.664 36.445 7.925 -1.530 -2.431 "H4'2" PLD 86 PLD "H5'1" "1H5'" H 0 0 N N N 74.073 39.684 34.452 8.179 0.788 -1.586 "H5'1" PLD 87 PLD "H5'2" "2H5'" H 0 0 N N N 73.104 40.963 35.076 8.196 0.176 0.086 "H5'2" PLD 88 PLD "H6'1" "1H6'" H 0 0 N N N 75.542 42.651 34.659 10.218 -1.165 -0.425 "H6'1" PLD 89 PLD "H6'2" "2H6'" H 0 0 N N N 76.244 41.807 34.279 10.201 -0.553 -2.097 "H6'2" PLD 90 PLD "H7'1" "1H7'" H 0 0 N N N ? ? ? 10.455 1.764 -1.252 "H7'1" PLD 91 PLD "H7'2" "2H7'" H 0 0 N N N ? ? ? 10.472 1.153 0.420 "H7'2" PLD 92 PLD "H8'1" "1H8'" H 0 0 N N N ? ? ? 12.494 -0.189 -0.091 "H8'1" PLD 93 PLD "H8'2" "2H8'" H 0 0 N N N ? ? ? 12.477 0.423 -1.763 "H8'2" PLD 94 PLD "H9'1" "1H9'" H 0 0 N N N ? ? ? 12.730 2.740 -0.918 "H9'1" PLD 95 PLD "H9'2" "2H9'" H 0 0 N N N ? ? ? 12.747 2.128 0.754 "H9'2" PLD 96 PLD "HT'1" "1HT'" H 0 0 N N N ? ? ? 14.769 0.787 0.243 "HT'1" PLD 97 PLD "HT'2" "2HT'" H 0 0 N N N ? ? ? 14.752 1.399 -1.429 "HT'2" PLD 98 PLD "HE'1" "1HE'" H 0 0 N N N ? ? ? 15.006 3.716 -0.584 "HE'1" PLD 99 PLD "HE'2" "2HE'" H 0 0 N N N ? ? ? 15.023 3.105 1.088 "HE'2" PLD 100 PLD H1A1 '1H1"' H 0 0 N N N 68.746 35.749 41.146 -3.340 -2.915 -0.655 H1A1 PLD 101 PLD H1A2 '2H1"' H 0 0 N N N 68.651 34.186 41.969 -2.693 -1.361 -1.234 H1A2 PLD 102 PLD H2A1 '1H2"' H 0 0 N N N 70.606 35.252 42.914 -4.337 -1.367 -3.089 H2A1 PLD 103 PLD H2A2 '2H2"' H 0 0 N N N 71.263 34.086 41.664 -4.984 -2.921 -2.511 H2A2 PLD 104 PLD H3A1 '1H3"' H 0 0 N N N 71.959 36.706 41.967 -5.586 -1.865 -0.349 H3A1 PLD 105 PLD H3A2 '2H3"' H 0 0 N N N 72.037 35.620 40.388 -4.939 -0.311 -0.928 H3A2 PLD 106 PLD H4A1 '1H4"' H 0 0 N N N 70.831 36.987 39.235 -6.584 -0.317 -2.784 H4A1 PLD 107 PLD H4A2 '2H4"' H 0 0 N N N 69.718 37.348 40.621 -7.231 -1.872 -2.205 H4A2 PLD 108 PLD H5A1 '1H5"' H 0 0 N N N 72.388 38.572 41.060 -7.833 -0.816 -0.044 H5A1 PLD 109 PLD H5A2 '2H5"' H 0 0 N N N 71.749 39.133 39.551 -7.186 0.738 -0.622 H5A2 PLD 110 PLD H6A1 '1H6"' H 0 0 N N N 69.480 39.431 40.632 -8.831 0.732 -2.478 H6A1 PLD 111 PLD H6A2 '2H6"' H 0 0 N N N 70.304 38.909 42.229 -9.478 -0.822 -1.899 H6A2 PLD 112 PLD H7A1 '1H7"' H 0 0 N N N 71.741 41.001 41.778 -10.080 0.233 0.262 H7A1 PLD 113 PLD H7A2 '2H7"' H 0 0 N N N 70.354 41.528 40.807 -9.433 1.787 -0.317 H7A2 PLD 114 PLD H8A1 '1H8"' H 0 0 N N N 68.975 41.675 42.624 -11.078 1.781 -2.172 H8A1 PLD 115 PLD H8A2 '2H8"' H 0 0 N N N 69.670 40.195 43.382 -11.725 0.227 -1.594 H8A2 PLD 116 PLD H9A1 '1H9"' H 0 0 N N N 70.811 41.533 44.800 -12.327 1.282 0.568 H9A1 PLD 117 PLD H9A2 '2H9"' H 0 0 N N N 71.754 42.135 43.382 -11.680 2.836 -0.011 H9A2 PLD 118 PLD HTA1 '1HT"' H 0 0 N N N 69.082 43.271 44.337 -13.324 2.830 -1.867 HTA1 PLD 119 PLD HTA2 '2HT"' H 0 0 N N N 70.742 43.971 44.680 -13.971 1.276 -1.288 HTA2 PLD 120 PLD HEA1 '1HE"' H 0 0 N N N 70.820 45.024 42.718 -14.574 2.332 0.873 HEA1 PLD 121 PLD HEA2 '2HE"' H 0 0 N N N 70.210 43.513 41.834 -13.927 3.886 0.295 HEA2 PLD 122 PLD HOP2 2HOP H 0 0 N N N 70.890 29.195 35.301 1.390 -4.561 2.159 HOP2 PLD 123 PLD "HA'1" "1HA'" H 0 0 N N N ? ? ? 17.045 1.763 0.576 "HA'1" PLD 124 PLD "HA'2" "2HA'" H 0 0 N N N ? ? ? 17.028 2.375 -1.095 "HA'2" PLD 125 PLD "HB'1" "1HB'" H 0 0 N N N ? ? ? 17.281 4.692 -0.250 "HB'1" PLD 126 PLD "HB'2" "2HB'" H 0 0 N N N ? ? ? 17.298 4.081 1.421 "HB'2" PLD 127 PLD "HC'1" "1HC'" H 0 0 N N N ? ? ? 19.320 2.739 0.910 "HC'1" PLD 128 PLD "HC'2" "2HC'" H 0 0 N N N ? ? ? 19.303 3.351 -0.761 "HC'2" PLD 129 PLD "HD'1" "1HD'" H 0 0 N N N ? ? ? 19.557 5.668 0.084 "HD'1" PLD 130 PLD "HD'2" "2HD'" H 0 0 N N N ? ? ? 19.574 5.057 1.755 "HD'2" PLD 131 PLD "HF'1" "1HF'" H 0 0 N N N ? ? ? 21.596 3.715 1.244 "HF'1" PLD 132 PLD "HF'2" "2HF'" H 0 0 N N N ? ? ? 21.579 4.327 -0.427 "HF'2" PLD 133 PLD "HG'1" "1HG'" H 0 0 N N N ? ? ? 21.833 6.644 0.418 "HG'1" PLD 134 PLD "HG'2" "2HG'" H 0 0 N N N ? ? ? 21.850 6.033 2.089 "HG'2" PLD 135 PLD "HH'1" "1HH'" H 0 0 N N N ? ? ? 23.872 4.691 1.578 "HH'1" PLD 136 PLD "HH'2" "2HH'" H 0 0 N N N ? ? ? 23.854 5.303 -0.094 "HH'2" PLD 137 PLD "HI'1" "1HI'" H 0 0 N N N ? ? ? 24.108 7.620 0.752 "HI'1" PLD 138 PLD "HI'2" "2HI'" H 0 0 N N N ? ? ? 24.125 7.009 2.423 "HI'2" PLD 139 PLD "HJ'1" "1HJ'" H 0 0 N N N ? ? ? 26.147 5.667 1.912 "HJ'1" PLD 140 PLD "HJ'2" "2HJ'" H 0 0 N N N ? ? ? 26.130 6.279 0.240 "HJ'2" PLD 141 PLD "HJ'3" "3HJ'" H 0 0 N N N ? ? ? 26.430 7.396 1.594 "HJ'3" PLD 142 PLD HAA1 '1HA"' H 0 0 N N N 68.794 45.961 42.715 -15.571 3.879 -1.561 HAA1 PLD 143 PLD HAA2 '2HA"' H 0 0 N N N 68.581 44.822 41.252 -16.218 2.325 -0.982 HAA2 PLD 144 PLD HBA1 '1HB"' H 0 0 N N N 67.740 43.422 43.519 -16.820 3.381 1.179 HBA1 PLD 145 PLD HBA2 '2HB"' H 0 0 N N N 66.996 45.117 43.580 -16.173 4.935 0.601 HBA2 PLD 146 PLD HCA1 '1HC"' H 0 0 N N N 66.600 44.265 40.974 -17.818 4.929 -1.255 HCA1 PLD 147 PLD HCA2 '2HC"' H 0 0 N N N 66.265 42.805 41.970 -18.465 3.375 -0.677 HCA2 PLD 148 PLD HDA1 '1HD"' H 0 0 N N N 64.878 44.402 43.498 -19.067 4.430 1.485 HDA1 PLD 149 PLD HDA2 '2HD"' H 0 0 N N N 64.963 45.571 42.154 -18.420 5.984 0.906 HDA2 PLD 150 PLD HFA1 '1HF"' H 0 0 N N N ? ? ? -20.065 5.978 -0.950 HFA1 PLD 151 PLD HFA2 '2HF"' H 0 0 N N N ? ? ? -20.712 4.424 -0.371 HFA2 PLD 152 PLD HGA1 '1HG"' H 0 0 N N N ? ? ? -21.314 5.479 1.791 HGA1 PLD 153 PLD HGA2 '2HG"' H 0 0 N N N ? ? ? -20.667 7.033 1.212 HGA2 PLD 154 PLD HHA1 '1HH"' H 0 0 N N N ? ? ? -22.312 7.027 -0.644 HHA1 PLD 155 PLD HHA2 '2HH"' H 0 0 N N N ? ? ? -22.958 5.473 -0.065 HHA2 PLD 156 PLD HIA1 '1HI"' H 0 0 N N N ? ? ? -23.561 6.529 2.096 HIA1 PLD 157 PLD HIA2 '2HI"' H 0 0 N N N ? ? ? -22.914 8.083 1.518 HIA2 PLD 158 PLD HJA1 '1HJ"' H 0 0 N N N ? ? ? -24.558 8.076 -0.338 HJA1 PLD 159 PLD HJA2 '2HJ"' H 0 0 N N N ? ? ? -25.205 6.522 0.240 HJA2 PLD 160 PLD HJA3 '3HJ"' H 0 0 N N N ? ? ? -25.376 7.985 1.240 HJA3 PLD 161 # # 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 PLD C1 C2 SING N N 1 PLD C1 O3P SING N N 2 PLD C1 H11 SING N N 3 PLD C1 H12 SING N N 4 PLD C2 C3 SING N N 5 PLD C2 O2 SING N N 6 PLD C2 H2 SING N N 7 PLD C3 O3 SING N N 8 PLD C3 H31 SING N N 9 PLD C3 H32 SING N N 10 PLD C4 C5 SING N N 11 PLD C4 O4P SING N N 12 PLD C4 H41 SING N N 13 PLD C4 H42 SING N N 14 PLD C5 N SING N N 15 PLD C5 H51 SING N N 16 PLD C5 H52 SING N N 17 PLD C6 N SING N N 18 PLD C6 H61 SING N N 19 PLD C6 H62 SING N N 20 PLD C6 H63 SING N N 21 PLD C7 N SING N N 22 PLD C7 H71 SING N N 23 PLD C7 H72 SING N N 24 PLD C7 H73 SING N N 25 PLD C8 N SING N N 26 PLD C8 H81 SING N N 27 PLD C8 H82 SING N N 28 PLD C8 H83 SING N N 29 PLD "C'" "C1'" SING N N 30 PLD "C'" "O'" DOUB N N 31 PLD "C'" O2 SING N N 32 PLD "C1'" "C2'" SING N N 33 PLD "C1'" "H1'1" SING N N 34 PLD "C1'" "H1'2" SING N N 35 PLD "C2'" "C3'" SING N N 36 PLD "C2'" "H2'1" SING N N 37 PLD "C2'" "H2'2" SING N N 38 PLD "C3'" "C4'" SING N N 39 PLD "C3'" "H3'1" SING N N 40 PLD "C3'" "H3'2" SING N N 41 PLD "C4'" "C5'" SING N N 42 PLD "C4'" "H4'1" SING N N 43 PLD "C4'" "H4'2" SING N N 44 PLD "C5'" "C6'" SING N N 45 PLD "C5'" "H5'1" SING N N 46 PLD "C5'" "H5'2" SING N N 47 PLD "C6'" "C7'" SING N N 48 PLD "C6'" "H6'1" SING N N 49 PLD "C6'" "H6'2" SING N N 50 PLD "C7'" "C8'" SING N N 51 PLD "C7'" "H7'1" SING N N 52 PLD "C7'" "H7'2" SING N N 53 PLD "C8'" "C9'" SING N N 54 PLD "C8'" "H8'1" SING N N 55 PLD "C8'" "H8'2" SING N N 56 PLD "C9'" "CA'" SING N N 57 PLD "C9'" "H9'1" SING N N 58 PLD "C9'" "H9'2" SING N N 59 PLD "CA'" "CB'" SING N N 60 PLD "CA'" "HT'1" SING N N 61 PLD "CA'" "HT'2" SING N N 62 PLD "CB'" "CC'" SING N N 63 PLD "CB'" "HE'1" SING N N 64 PLD "CB'" "HE'2" SING N N 65 PLD CB C1B SING N N 66 PLD CB OB DOUB N N 67 PLD CB O3 SING N N 68 PLD C1B C2B SING N N 69 PLD C1B H1A1 SING N N 70 PLD C1B H1A2 SING N N 71 PLD C2B C3B SING N N 72 PLD C2B H2A1 SING N N 73 PLD C2B H2A2 SING N N 74 PLD C3B C4B SING N N 75 PLD C3B H3A1 SING N N 76 PLD C3B H3A2 SING N N 77 PLD C4B C5B SING N N 78 PLD C4B H4A1 SING N N 79 PLD C4B H4A2 SING N N 80 PLD C5B C6B SING N N 81 PLD C5B H5A1 SING N N 82 PLD C5B H5A2 SING N N 83 PLD C6B C7B SING N N 84 PLD C6B H6A1 SING N N 85 PLD C6B H6A2 SING N N 86 PLD C7B C8B SING N N 87 PLD C7B H7A1 SING N N 88 PLD C7B H7A2 SING N N 89 PLD C8B C9B SING N N 90 PLD C8B H8A1 SING N N 91 PLD C8B H8A2 SING N N 92 PLD C9B CAA SING N N 93 PLD C9B H9A1 SING N N 94 PLD C9B H9A2 SING N N 95 PLD CAA CBA SING N N 96 PLD CAA HTA1 SING N N 97 PLD CAA HTA2 SING N N 98 PLD CBA CCA SING N N 99 PLD CBA HEA1 SING N N 100 PLD CBA HEA2 SING N N 101 PLD O1P P DOUB N N 102 PLD O2P P SING N N 103 PLD O2P HOP2 SING N N 104 PLD O3P P SING N N 105 PLD O4P P SING N N 106 PLD "CC'" "CD'" SING N N 107 PLD "CC'" "HA'1" SING N N 108 PLD "CC'" "HA'2" SING N N 109 PLD "CD'" "CE'" SING N N 110 PLD "CD'" "HB'1" SING N N 111 PLD "CD'" "HB'2" SING N N 112 PLD "CE'" "CF'" SING N N 113 PLD "CE'" "HC'1" SING N N 114 PLD "CE'" "HC'2" SING N N 115 PLD "CF'" "CG'" SING N N 116 PLD "CF'" "HD'1" SING N N 117 PLD "CF'" "HD'2" SING N N 118 PLD "CG'" "CH'" SING N N 119 PLD "CG'" "HF'1" SING N N 120 PLD "CG'" "HF'2" SING N N 121 PLD "CH'" "CI'" SING N N 122 PLD "CH'" "HG'1" SING N N 123 PLD "CH'" "HG'2" SING N N 124 PLD "CI'" "CJ'" SING N N 125 PLD "CI'" "HH'1" SING N N 126 PLD "CI'" "HH'2" SING N N 127 PLD "CJ'" "CK'" SING N N 128 PLD "CJ'" "HI'1" SING N N 129 PLD "CJ'" "HI'2" SING N N 130 PLD "CK'" "HJ'1" SING N N 131 PLD "CK'" "HJ'2" SING N N 132 PLD "CK'" "HJ'3" SING N N 133 PLD CCA CDA SING N N 134 PLD CCA HAA1 SING N N 135 PLD CCA HAA2 SING N N 136 PLD CDA CEA SING N N 137 PLD CDA HBA1 SING N N 138 PLD CDA HBA2 SING N N 139 PLD CEA CFA SING N N 140 PLD CEA HCA1 SING N N 141 PLD CEA HCA2 SING N N 142 PLD CFA CGA SING N N 143 PLD CFA HDA1 SING N N 144 PLD CFA HDA2 SING N N 145 PLD CGA CHA SING N N 146 PLD CGA HFA1 SING N N 147 PLD CGA HFA2 SING N N 148 PLD CHA CIA SING N N 149 PLD CHA HGA1 SING N N 150 PLD CHA HGA2 SING N N 151 PLD CIA CJA SING N N 152 PLD CIA HHA1 SING N N 153 PLD CIA HHA2 SING N N 154 PLD CJA CKA SING N N 155 PLD CJA HIA1 SING N N 156 PLD CJA HIA2 SING N N 157 PLD CKA HJA1 SING N N 158 PLD CKA HJA2 SING N N 159 PLD CKA HJA3 SING N N 160 # # 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 PLD SMILES ACDLabs 10.04 "O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCCCCCCCCCCCCCCC" PLD InChI InChI 1.03 "InChI=1S/C50H100NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h48H,6-47H2,1-5H3/p+1/t48-/m1/s1" PLD InChIKey InChI 1.03 QFFSGJSMHPWZOB-QSCHNALKSA-O PLD SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCC" PLD SMILES CACTVS 3.385 "CCCCCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCC" PLD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCC" PLD SMILES "OpenEye OEToolkits" 1.7.5 "CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCC" # # 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 PLD "SYSTEMATIC NAME" ACDLabs 10.04 "(4S,7R)-7-(henicosanoyloxy)-4-hydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphatriacontan-1-aminium 4-oxide" PLD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[(2R)-2,3-di(henicosanoyloxy)propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-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 PLD "Create component" 2002-07-25 RCSB PLD "Modify descriptor" 2011-06-04 RCSB PLD "Modify descriptor" 2012-01-05 RCSB PLD "Modify coordinates" 2012-01-05 RCSB PLD "Modify name" 2021-08-11 RCSB ##