data_P42 # _chem_comp.id P42 _chem_comp.name "(2S)-2-{[(1R)-1-hydroxyhexadecyl]oxy}-3-{[(1R)-1-hydroxyoctadecyl]oxy}propyl 2-(trimethylammonio)ethyl phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C42 H88 N O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 1-Stearoyl-2-Palmitoyl-sn-Glycero-3-Phosphocholine _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-11-25 _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 766.124 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P42 _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 3F7D _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 P42 C4 C4 C 0 1 N N N -53.926 37.499 -31.594 -1.931 -3.517 -2.961 C4 P42 1 P42 C5 C5 C 0 1 N N N -52.699 37.947 -32.423 -2.852 -2.313 -3.174 C5 P42 2 P42 C6 C6 C 0 1 N N N -53.461 37.596 -34.611 -1.260 -1.515 -4.781 C6 P42 3 P42 C7 C7 C 0 1 N N N -51.103 37.606 -33.995 -2.948 -0.039 -3.931 C7 P42 4 P42 C8 C8 C 0 1 N N N -52.380 35.719 -33.753 -1.153 -0.754 -2.509 C8 P42 5 P42 CBX CBX C 0 1 N N N -69.712 41.463 -30.888 -20.708 5.392 -1.092 CBX P42 6 P42 CBV CBV C 0 1 N N N -70.100 41.351 -29.411 -19.700 4.887 -0.058 CBV P42 7 P42 CBS CBS C 0 1 N N N -69.399 40.285 -28.561 -18.392 4.517 -0.761 CBS P42 8 P42 CBH CBH C 0 1 N N N -69.267 40.551 -27.050 -17.383 4.012 0.273 CBH P42 9 P42 CAQ CAQ C 0 1 N N N -69.032 39.298 -26.195 -16.075 3.642 -0.429 CAQ P42 10 P42 CAP CAP C 0 1 N N N -69.727 38.027 -26.728 -15.066 3.137 0.605 CAP P42 11 P42 CAO CAO C 0 1 N N N -69.644 36.784 -25.814 -13.758 2.767 -0.098 CAO P42 12 P42 CAN CAN C 0 1 N N N -68.687 35.644 -26.240 -12.750 2.262 0.936 CAN P42 13 P42 CAM CAM C 0 1 N N N -67.155 35.929 -26.215 -11.441 1.893 0.234 CAM P42 14 P42 CAL CAL C 0 1 N N N -66.447 35.739 -24.859 -10.433 1.388 1.268 CAL P42 15 P42 CAK CAK C 0 1 N N N -65.121 35.962 -24.726 -9.125 1.018 0.566 CAK P42 16 P42 CAJ CAJ C 0 1 N N N -64.109 35.103 -25.519 -8.116 0.513 1.599 CAJ P42 17 P42 CAI CAI C 0 1 N N N -62.653 35.075 -24.967 -6.808 0.143 0.897 CAI P42 18 P42 CAH CAH C 0 1 N N N -61.910 33.724 -25.112 -5.799 -0.362 1.931 CAH P42 19 P42 CAG CAG C 0 1 N N N -60.436 33.760 -25.583 -4.491 -0.732 1.229 CAG P42 20 P42 CAF CAF C 0 1 N N N -59.672 32.412 -25.480 -3.483 -1.237 2.262 CAF P42 21 P42 CAE CAE C 0 1 N N N -58.163 32.486 -25.105 -2.175 -1.607 1.560 CAE P42 22 P42 CAD CAD C 0 1 N N R -57.277 33.177 -26.170 -1.166 -2.112 2.594 CAD P42 23 P42 OAA OAA O 0 1 N N N -57.192 34.552 -25.980 -0.828 -1.049 3.488 OAA P42 24 P42 OAC OAC O 0 1 N N N -57.711 32.825 -27.480 0.013 -2.566 1.926 OAC P42 25 P42 CAB CAB C 0 1 N N N -57.042 33.388 -28.610 0.928 -3.264 2.773 CAB P42 26 P42 CBE CBE C 0 1 N N S -57.751 34.571 -29.302 2.146 -3.702 1.957 CBE P42 27 P42 CBK CBK C 0 1 N N N -57.410 34.733 -30.791 1.684 -4.522 0.751 CBK P42 28 P42 OBL OBL O 0 1 N N N -56.321 35.581 -31.049 0.735 -3.766 -0.003 OBL P42 29 P42 PBM PBM P 0 1 N N N -56.546 37.197 -31.388 0.037 -4.321 -1.344 PBM P42 30 P42 OBF OBF O -1 1 N N N -56.624 38.094 -30.006 1.109 -4.515 -2.440 OBF P42 31 P42 OBU OBU O 0 1 N N N -57.738 37.412 -32.194 -0.645 -5.675 -1.045 OBU P42 32 P42 OBN OBN O 0 1 N N N -55.186 37.633 -32.234 -1.066 -3.265 -1.852 OBN P42 33 P42 OBD OBD O 0 1 N N N -59.143 34.642 -29.011 2.856 -2.547 1.505 OBD P42 34 P42 CBC CBC C 0 1 N N R -60.111 34.573 -30.045 4.262 -2.752 1.352 CBC P42 35 P42 OBJ OBJ O 0 1 N N N -59.899 33.452 -30.853 4.499 -3.615 0.238 OBJ P42 36 P42 CBB CBB C 0 1 N N N -61.521 34.600 -29.398 4.950 -1.407 1.110 CBB P42 37 P42 CBA CBA C 0 1 N N N -62.749 34.533 -30.336 6.466 -1.610 1.071 CBA P42 38 P42 CAZ CAZ C 0 1 N N N -64.050 35.185 -29.796 7.154 -0.265 0.829 CAZ P42 39 P42 CAY CAY C 0 1 N N N -65.285 35.087 -30.727 8.670 -0.467 0.789 CAY P42 40 P42 CAX CAX C 0 1 N N N -66.426 36.079 -30.445 9.358 0.878 0.548 CAX P42 41 P42 CAW CAW C 0 1 N N N -66.119 37.540 -30.837 10.875 0.675 0.508 CAW P42 42 P42 CAV CAV C 0 1 N N N -67.000 38.632 -30.207 11.563 2.020 0.267 CAV P42 43 P42 CAU CAU C 0 1 N N N -66.271 39.974 -29.954 13.079 1.817 0.227 CAU P42 44 P42 CAT CAT C 0 1 N N N -64.824 39.838 -29.443 13.767 3.162 -0.015 CAT P42 45 P42 CAS CAS C 0 1 N N N -64.565 39.397 -28.193 15.283 2.959 -0.054 CAS P42 46 P42 CAR CAR C 0 1 N N N -65.285 40.017 -26.970 15.971 4.304 -0.296 CAR P42 47 P42 CBI CBI C 0 1 N N N -64.720 39.662 -25.568 17.487 4.102 -0.336 CBI P42 48 P42 CBT CBT C 0 1 N N N -65.672 39.695 -24.355 18.175 5.447 -0.577 CBT P42 49 P42 CBW CBW C 0 1 N N N -65.986 41.071 -23.745 19.691 5.244 -0.617 CBW P42 50 P42 CBY CBY C 0 1 N N N -67.276 41.777 -24.184 20.379 6.589 -0.858 CBY P42 51 P42 H4 H4 H 0 1 N N N -53.790 36.434 -31.354 -2.533 -4.403 -2.759 H4 P42 52 P42 H4A H4A H 0 1 N N N -53.959 38.164 -30.719 -1.334 -3.680 -3.858 H4A P42 53 P42 H5 H5 H 0 1 N N N -52.861 38.994 -32.717 -3.587 -2.549 -3.943 H5 P42 54 P42 H5A H5A H 0 1 N N N -51.820 37.791 -31.780 -3.364 -2.078 -2.240 H5A P42 55 P42 H6 H6 H 0 1 N N N -54.431 37.703 -34.103 -0.667 -0.656 -5.096 H6 P42 56 P42 H6A H6A H 0 1 N N N -53.168 38.562 -35.048 -1.927 -1.813 -5.590 H6A P42 57 P42 H6B H6B H 0 1 N N N -53.545 36.843 -35.408 -0.596 -2.344 -4.535 H6B P42 58 P42 H7 H7 H 0 1 N N N -51.020 37.715 -35.086 -3.615 -0.336 -4.739 H7 P42 59 P42 H7A H7A H 0 1 N N N -50.893 38.572 -33.513 -2.355 0.820 -4.246 H7A P42 60 P42 H7B H7B H 0 1 N N N -50.378 36.856 -33.645 -3.537 0.229 -3.053 H7B P42 61 P42 H8 H8 H 0 1 N N N -52.361 35.426 -34.813 -0.707 0.212 -2.743 H8 P42 62 P42 H8A H8A H 0 1 N N N -51.464 35.363 -33.258 -0.366 -1.500 -2.394 H8A P42 63 P42 H8B H8B H 0 1 N N N -53.259 35.272 -33.265 -1.719 -0.678 -1.580 H8B P42 64 P42 HBX HBX H 0 1 N N N -70.622 41.490 -31.506 -20.305 6.271 -1.595 HBX P42 65 P42 HBXA HBXA H 0 0 N N N -69.134 42.386 -31.046 -20.899 4.609 -1.826 HBXA P42 66 P42 HBV HBV H 0 1 N N N -69.873 42.323 -28.950 -19.509 5.669 0.676 HBV P42 67 P42 HBS HBS H 0 1 N N N -69.979 39.357 -28.672 -18.582 3.734 -1.495 HBS P42 68 P42 HBSA HBSA H 0 0 N N N -68.365 40.257 -28.936 -17.988 5.396 -1.263 HBSA P42 69 P42 HBH HBH H 0 1 N N N -68.410 41.224 -26.902 -17.192 4.795 1.007 HBH P42 70 P42 HBHA HBHA H 0 0 N N N -70.226 40.978 -26.722 -17.787 3.133 0.775 HBHA P42 71 P42 HAQ HAQ H 0 1 N N N -67.949 39.105 -26.168 -16.265 2.859 -1.163 HAQ P42 72 P42 HAQA HAQA H 0 0 N N N -69.462 39.504 -25.204 -15.671 4.521 -0.932 HAQA P42 73 P42 HAP HAP H 0 1 N N N -70.792 38.266 -26.864 -14.876 3.920 1.339 HAP P42 74 P42 HAPA HAPA H 0 0 N N N -69.198 37.758 -27.654 -15.470 2.258 1.107 HAPA P42 75 P42 HAO HAO H 0 1 N N N -69.304 37.135 -24.829 -13.949 1.985 -0.832 HAO P42 76 P42 HAOA HAOA H 0 0 N N N -70.649 36.339 -25.847 -13.354 3.646 -0.600 HAOA P42 77 P42 HAN HAN H 0 1 N N N -68.865 34.806 -25.549 -12.559 3.045 1.670 HAN P42 78 P42 HANA HANA H 0 0 N N N -68.921 35.462 -27.299 -13.153 1.383 1.439 HANA P42 79 P42 HAM HAM H 0 1 N N N -66.683 35.238 -26.929 -11.632 1.110 -0.500 HAM P42 80 P42 HAL HAL H 0 1 N N N -66.938 36.437 -24.165 -10.242 2.170 2.002 HAL P42 81 P42 HAK HAK H 0 1 N N N -64.953 37.002 -25.043 -9.315 0.235 -0.169 HAK P42 82 P42 HAKA HAKA H 0 0 N N N -64.918 35.700 -23.677 -8.721 1.897 0.063 HAKA P42 83 P42 HAJ HAJ H 0 1 N N N -64.482 34.068 -25.512 -7.926 1.296 2.333 HAJ P42 84 P42 HAJA HAJA H 0 0 N N N -64.042 35.563 -26.516 -8.520 -0.366 2.102 HAJA P42 85 P42 HAI HAI H 0 1 N N N -62.075 35.831 -25.519 -6.998 -0.640 0.163 HAI P42 86 P42 HAIA HAIA H 0 0 N N N -62.733 35.265 -23.886 -6.404 1.022 0.395 HAIA P42 87 P42 HAH HAH H 0 1 N N N -61.915 33.250 -24.119 -5.609 0.421 2.665 HAH P42 88 P42 HAG HAG H 0 1 N N N -60.433 34.063 -26.640 -4.682 -1.515 0.494 HAG P42 89 P42 HAF HAF H 0 1 N N N -60.170 31.817 -24.700 -3.292 -0.454 2.997 HAF P42 90 P42 HAFA HAFA H 0 0 N N N -59.700 31.983 -26.492 -3.886 -2.116 2.765 HAFA P42 91 P42 HAE HAE H 0 1 N N N -58.075 33.057 -24.169 -2.365 -2.389 0.826 HAE P42 92 P42 HAEA HAEA H 0 0 N N N -57.805 31.449 -25.017 -1.771 -0.728 1.058 HAEA P42 93 P42 HAD HAD H 0 1 N N N -56.249 32.805 -26.050 -1.605 -2.935 3.157 HAD P42 94 P42 HOAA HOAA H 0 0 N N N -57.173 34.743 -25.050 -0.432 -0.281 3.054 HOAA P42 95 P42 HAB HAB H 0 1 N N N -56.063 33.751 -28.263 1.249 -2.607 3.582 HAB P42 96 P42 HABA HABA H 0 0 N N N -56.999 32.586 -29.361 0.437 -4.143 3.193 HABA P42 97 P42 HBE HBE H 0 1 N N N -57.316 35.468 -28.837 2.802 -4.310 2.581 HBE P42 98 P42 HBK HBK H 0 1 N N N -57.165 33.738 -31.191 2.543 -4.758 0.122 HBK P42 99 P42 HBKA HBKA H 0 0 N N N -58.288 35.192 -31.268 1.221 -5.446 1.096 HBKA P42 100 P42 HBC HBC H 0 1 N N N -60.023 35.441 -30.715 4.663 -3.208 2.257 HBC P42 101 P42 HOBJ HOBJ H 0 0 N N N -59.851 33.721 -31.763 4.167 -3.272 -0.603 HOBJ P42 102 P42 HBB HBB H 0 1 N N N -61.582 33.726 -28.733 4.614 -0.992 0.160 HBB P42 103 P42 HBBA HBBA H 0 0 N N N -61.590 35.586 -28.915 4.696 -0.719 1.917 HBBA P42 104 P42 HBA HBA H 0 1 N N N -62.481 35.055 -31.266 6.802 -2.024 2.021 HBA P42 105 P42 HAZ HAZ H 0 1 N N N -64.306 34.679 -28.853 6.818 0.150 -0.121 HAZ P42 106 P42 HAY HAY H 0 1 N N N -64.936 35.272 -31.754 9.007 -0.882 1.740 HAY P42 107 P42 HAYA HAYA H 0 0 N N N -65.709 34.087 -30.557 8.924 -1.155 -0.017 HAYA P42 108 P42 HAX HAX H 0 1 N N N -67.304 35.754 -31.022 9.022 1.292 -0.402 HAX P42 109 P42 HAXA HAXA H 0 0 N N N -66.587 36.072 -29.357 9.105 1.566 1.355 HAXA P42 110 P42 HAW HAW H 0 1 N N N -65.083 37.745 -30.530 11.211 0.260 1.459 HAW P42 111 P42 HAWA HAWA H 0 0 N N N -66.314 37.597 -31.918 11.128 -0.013 -0.298 HAWA P42 112 P42 HAV HAV H 0 1 N N N -67.838 38.827 -30.893 11.227 2.434 -0.684 HAV P42 113 P42 HAVA HAVA H 0 0 N N N -67.319 38.254 -29.224 11.309 2.708 1.073 HAVA P42 114 P42 HAU HAU H 0 1 N N N -66.239 40.523 -30.907 13.415 1.403 1.177 HAU P42 115 P42 HAUA HAUA H 0 0 N N N -66.834 40.491 -29.163 13.332 1.129 -0.580 HAUA P42 116 P42 HAT HAT H 0 1 N N N -64.334 39.123 -30.120 13.431 3.577 -0.965 HAT P42 117 P42 HATA HATA H 0 0 N N N -64.470 40.879 -29.418 13.513 3.850 0.792 HATA P42 118 P42 HAS HAS H 0 1 N N N -64.831 38.330 -28.189 15.619 2.545 0.896 HAS P42 119 P42 HAR HAR H 0 1 N N N -65.220 41.110 -27.077 15.635 4.719 -1.246 HAR P42 120 P42 HBI HBI H 0 1 N N N -64.337 38.633 -25.637 17.823 3.687 0.615 HBI P42 121 P42 HBIA HBIA H 0 0 N N N -63.987 40.455 -25.361 17.741 3.414 -1.142 HBIA P42 122 P42 HBT HBT H 0 1 N N N -66.629 39.265 -24.686 17.839 5.861 -1.528 HBT P42 123 P42 HBTA HBTA H 0 0 N N N -65.148 39.141 -23.562 17.922 6.135 0.229 HBTA P42 124 P42 HBW HBW H 0 1 N N N -66.060 40.925 -22.657 20.028 4.829 0.334 HBW P42 125 P42 HBY HBY H 0 1 N N N -67.919 41.946 -23.307 21.460 6.444 -0.887 HBY P42 126 P42 HBYA HBYA H 0 0 N N N -67.026 42.743 -24.647 20.043 7.003 -1.809 HBYA P42 127 P42 N N N 1 1 N N N -52.454 37.174 -33.650 -2.053 -1.155 -3.599 N P42 128 P42 H77 H77 H 0 1 N N N -69.101 40.594 -31.173 -21.640 5.655 -0.592 H77 P42 129 P42 H78 H78 H 0 1 N N N -71.158 41.049 -29.422 -20.104 4.008 0.444 H78 P42 130 P42 H79 H79 H 0 1 N N N -67.047 36.996 -26.460 -11.038 2.772 -0.268 H79 P42 131 P42 H80 H80 H 0 1 N N N -66.535 34.657 -24.683 -10.837 0.509 1.770 H80 P42 132 P42 H81 H81 H 0 1 N N N -62.448 33.189 -25.908 -6.203 -1.241 2.433 H81 P42 133 P42 H82 H82 H 0 1 N N N -59.916 34.460 -24.912 -4.088 0.147 0.726 H82 P42 134 P42 H83 H83 H 0 1 N N N -62.976 33.464 -30.460 6.720 -2.298 0.264 H83 P42 135 P42 H84 H84 H 0 1 N N N -63.832 36.258 -29.692 6.901 0.423 1.636 H84 P42 136 P42 H85 H85 H 0 1 N N N -63.514 39.682 -28.038 15.536 2.272 -0.861 H85 P42 137 P42 H86 H86 H 0 1 N N N -66.302 39.599 -26.988 15.717 4.992 0.511 H86 P42 138 P42 H87 H87 H 0 1 N N N -65.175 41.725 -24.098 19.945 4.556 -1.423 H87 P42 139 P42 H88 H88 H 0 1 N N N -67.808 41.148 -24.913 20.126 7.277 -0.052 H88 P42 140 # # 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 P42 C4 H4 SING N N 1 P42 C4 H4A SING N N 2 P42 C5 C4 SING N N 3 P42 C5 H5 SING N N 4 P42 C5 H5A SING N N 5 P42 C6 N SING N N 6 P42 C6 H6 SING N N 7 P42 C6 H6A SING N N 8 P42 C6 H6B SING N N 9 P42 C7 N SING N N 10 P42 C7 H7 SING N N 11 P42 C7 H7A SING N N 12 P42 C7 H7B SING N N 13 P42 C8 N SING N N 14 P42 C8 H8 SING N N 15 P42 C8 H8A SING N N 16 P42 C8 H8B SING N N 17 P42 CBX CBV SING N N 18 P42 CBX HBX SING N N 19 P42 CBX HBXA SING N N 20 P42 CBV CBS SING N N 21 P42 CBV HBV SING N N 22 P42 CBS CBH SING N N 23 P42 CBS HBS SING N N 24 P42 CBS HBSA SING N N 25 P42 CBH CAQ SING N N 26 P42 CBH HBH SING N N 27 P42 CBH HBHA SING N N 28 P42 CAQ HAQ SING N N 29 P42 CAQ HAQA SING N N 30 P42 CAP CAQ SING N N 31 P42 CAP CAO SING N N 32 P42 CAP HAP SING N N 33 P42 CAP HAPA SING N N 34 P42 CAO HAO SING N N 35 P42 CAO HAOA SING N N 36 P42 CAN CAO SING N N 37 P42 CAN CAM SING N N 38 P42 CAN HAN SING N N 39 P42 CAN HANA SING N N 40 P42 CAM CAL SING N N 41 P42 CAM HAM SING N N 42 P42 CAL CAK SING N N 43 P42 CAL HAL SING N N 44 P42 CAK HAK SING N N 45 P42 CAK HAKA SING N N 46 P42 CAJ CAK SING N N 47 P42 CAJ CAI SING N N 48 P42 CAJ HAJ SING N N 49 P42 CAJ HAJA SING N N 50 P42 CAI HAI SING N N 51 P42 CAI HAIA SING N N 52 P42 CAH CAI SING N N 53 P42 CAH HAH SING N N 54 P42 CAG CAH SING N N 55 P42 CAG CAF SING N N 56 P42 CAG HAG SING N N 57 P42 CAF CAE SING N N 58 P42 CAF HAF SING N N 59 P42 CAF HAFA SING N N 60 P42 CAE HAE SING N N 61 P42 CAE HAEA SING N N 62 P42 CAD CAE SING N N 63 P42 CAD OAA SING N N 64 P42 CAD HAD SING N N 65 P42 OAA HOAA SING N N 66 P42 OAC CAD SING N N 67 P42 CAB OAC SING N N 68 P42 CAB HAB SING N N 69 P42 CAB HABA SING N N 70 P42 CBE CAB SING N N 71 P42 CBE OBD SING N N 72 P42 CBE HBE SING N N 73 P42 CBK CBE SING N N 74 P42 CBK HBK SING N N 75 P42 CBK HBKA SING N N 76 P42 OBL CBK SING N N 77 P42 PBM OBL SING N N 78 P42 PBM OBF SING N N 79 P42 OBU PBM DOUB N N 80 P42 OBN C4 SING N N 81 P42 OBN PBM SING N N 82 P42 CBC OBD SING N N 83 P42 CBC CBB SING N N 84 P42 CBC HBC SING N N 85 P42 OBJ CBC SING N N 86 P42 OBJ HOBJ SING N N 87 P42 CBB HBB SING N N 88 P42 CBB HBBA SING N N 89 P42 CBA CBB SING N N 90 P42 CBA CAZ SING N N 91 P42 CBA HBA SING N N 92 P42 CAZ HAZ SING N N 93 P42 CAY CAZ SING N N 94 P42 CAY CAX SING N N 95 P42 CAY HAY SING N N 96 P42 CAY HAYA SING N N 97 P42 CAX HAX SING N N 98 P42 CAX HAXA SING N N 99 P42 CAW CAX SING N N 100 P42 CAW CAV SING N N 101 P42 CAW HAW SING N N 102 P42 CAW HAWA SING N N 103 P42 CAV CAU SING N N 104 P42 CAV HAV SING N N 105 P42 CAV HAVA SING N N 106 P42 CAU CAT SING N N 107 P42 CAU HAU SING N N 108 P42 CAU HAUA SING N N 109 P42 CAT CAS SING N N 110 P42 CAT HAT SING N N 111 P42 CAT HATA SING N N 112 P42 CAS CAR SING N N 113 P42 CAS HAS SING N N 114 P42 CAR CBI SING N N 115 P42 CAR HAR SING N N 116 P42 CBI CBT SING N N 117 P42 CBI HBI SING N N 118 P42 CBI HBIA SING N N 119 P42 CBT CBW SING N N 120 P42 CBT HBT SING N N 121 P42 CBT HBTA SING N N 122 P42 CBW HBW SING N N 123 P42 CBY CBW SING N N 124 P42 CBY HBY SING N N 125 P42 CBY HBYA SING N N 126 P42 N C5 SING N N 127 P42 CBX H77 SING N N 128 P42 CBV H78 SING N N 129 P42 CAM H79 SING N N 130 P42 CAL H80 SING N N 131 P42 CAH H81 SING N N 132 P42 CAG H82 SING N N 133 P42 CBA H83 SING N N 134 P42 CAZ H84 SING N N 135 P42 CAS H85 SING N N 136 P42 CAR H86 SING N N 137 P42 CBW H87 SING N N 138 P42 CBY H88 SING N N 139 # # 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 P42 SMILES ACDLabs 10.04 "[O-]P(=O)(OCC[N+](C)(C)C)OCC(OC(O)CCCCCCCCCCCCCCC)COC(O)CCCCCCCCCCCCCCCCC" P42 InChI InChI 1.03 "InChI=1S/C42H88NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h40-42,44-45H,6-39H2,1-5H3/t40-,41+,42+/m0/s1" P42 InChIKey InChI 1.03 LYKCEYRWVRQPBD-FEWNNGCESA-N P42 SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCCCCCCC[C@H](O)OC[C@@H](CO[P]([O-])(=O)OCC[N+](C)(C)C)O[C@@H](O)CCCCCCCCCCCCCCC" P42 SMILES CACTVS 3.385 "CCCCCCCCCCCCCCCCC[CH](O)OC[CH](CO[P]([O-])(=O)OCC[N+](C)(C)C)O[CH](O)CCCCCCCCCCCCCCC" P42 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "CCCCCCCCCCCCCCCCC[C@H](O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)O[C@H](CCCCCCCCCCCCCCC)O" P42 SMILES "OpenEye OEToolkits" 1.7.5 "CCCCCCCCCCCCCCCCCC(O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(CCCCCCCCCCCCCCC)O" # # 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 P42 "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-{[(1R)-1-hydroxyhexadecyl]oxy}-3-{[(1R)-1-hydroxyoctadecyl]oxy}propyl 2-(trimethylammonio)ethyl phosphate" P42 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S)-2-[(1R)-1-hydroxyhexadecoxy]-3-[(1R)-1-hydroxyoctadecoxy]propyl] 2-trimethylazaniumylethyl 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 P42 "Create component" 2008-11-25 RCSB P42 "Modify descriptor" 2011-06-04 RCSB P42 "Modify descriptor" 2012-01-05 RCSB P42 "Modify coordinates" 2012-01-05 RCSB P42 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id P42 _pdbx_chem_comp_synonyms.name 1-Stearoyl-2-Palmitoyl-sn-Glycero-3-Phosphocholine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##