data_PCF # _chem_comp.id PCF _chem_comp.name 1,2-DIACYL-SN-GLYCERO-3-PHOSHOCHOLINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C40 H80 N O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-09-09 _chem_comp.pdbx_modified_date 2011-06-04 _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 734.039 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PCF _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1KB9 _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 PCF N N N 1 1 N N N -19.592 67.616 21.785 10.949 -5.813 -7.603 N PCF 1 PCF P P P 0 1 N N N -16.364 67.575 19.063 7.629 -1.963 -7.599 P PCF 2 PCF O11 O11 O 0 1 N N N -16.360 66.004 18.723 6.515 -3.146 -7.424 O11 PCF 3 PCF O12 O12 O 0 1 N N N -16.374 68.450 17.808 7.319 -0.838 -6.635 O12 PCF 4 PCF O13 O13 O 0 1 N N N -17.647 67.933 19.931 8.963 -2.745 -7.061 O13 PCF 5 PCF O14 O14 O -1 1 N N N -15.036 67.820 19.789 7.784 -1.680 -9.079 O14 PCF 6 PCF C11 C11 C 0 1 N N N -18.562 68.488 19.705 9.309 -3.997 -7.631 C11 PCF 7 PCF C12 C12 C 0 1 N N N -19.791 67.805 20.326 10.572 -4.521 -6.976 C12 PCF 8 PCF C13 C13 C 0 1 N N N -19.340 68.907 22.448 9.844 -6.859 -7.403 C13 PCF 9 PCF C14 C14 C 0 1 N N N -20.788 67.001 22.329 11.175 -5.640 -9.111 C14 PCF 10 PCF C15 C15 C 0 1 N N N -18.474 66.703 22.093 12.243 -6.360 -6.986 C15 PCF 11 PCF C1 C1 C 0 1 N N N -16.573 65.181 19.844 6.187 -3.597 -6.114 C1 PCF 12 PCF C2 C2 C 0 1 N N R -16.579 63.712 19.417 5.133 -4.695 -6.195 C2 PCF 13 PCF C3 C3 C 0 1 N N N -17.749 63.219 20.310 5.629 -5.886 -7.005 C3 PCF 14 PCF O31 O31 O 0 1 N N N -17.948 61.843 20.099 4.613 -6.892 -7.023 O31 PCF 15 PCF O32 O32 O 0 1 N N N -19.657 61.993 21.618 5.963 -8.250 -8.311 O32 PCF 16 PCF C31 C31 C 0 1 N N N -18.970 61.374 20.854 4.917 -8.027 -7.716 C31 PCF 17 PCF C32 C32 C 0 1 N N N -19.161 59.899 20.618 3.758 -8.993 -7.652 C32 PCF 18 PCF C33 C33 C 0 1 N N N -19.785 59.607 19.240 4.024 -10.273 -8.442 C33 PCF 19 PCF C34 C34 C 0 1 N N N -20.040 58.108 19.086 2.905 -11.321 -8.385 C34 PCF 20 PCF C35 C35 C 0 1 N N N -19.895 57.655 17.636 3.175 -12.559 -9.242 C35 PCF 21 PCF C36 C36 C 0 1 N N N -19.116 56.354 17.629 2.015 -13.553 -9.156 C36 PCF 22 PCF C37 C37 C 0 1 N N N -18.295 56.214 16.358 2.191 -14.780 -10.058 C37 PCF 23 PCF C38 C38 C 0 1 N N N -18.942 55.144 15.493 1.032 -15.783 -10.057 C38 PCF 24 PCF C39 C39 C 0 1 N N N -17.980 53.986 15.247 1.248 -16.971 -10.996 C39 PCF 25 PCF C40 C40 C 0 1 N N N -18.327 53.305 13.921 0.044 -17.917 -10.981 C40 PCF 26 PCF C41 C41 C 0 1 N N N -17.144 53.379 12.947 0.247 -19.086 -11.948 C41 PCF 27 PCF C42 C42 C 0 1 N N N -17.466 52.699 11.616 -0.944 -20.046 -11.913 C42 PCF 28 PCF C43 C43 C 0 1 N N N -16.398 53.060 10.582 -0.781 -21.255 -12.840 C43 PCF 29 PCF O21 O21 O 0 1 N N N -17.026 63.551 18.068 4.844 -5.152 -4.871 O21 PCF 30 PCF O22 O22 O 0 1 N N N -15.071 62.669 17.290 4.160 -3.031 -4.274 O22 PCF 31 PCF C21 C21 C 0 1 N N N -16.266 62.687 17.351 4.361 -4.209 -4.011 C21 PCF 32 PCF C22 C22 C 0 1 N N N -17.106 61.709 16.589 4.106 -4.830 -2.659 C22 PCF 33 PCF C23 C23 C 0 1 N N N -16.455 61.294 15.260 3.597 -3.813 -1.639 C23 PCF 34 PCF C24 C24 C 0 1 N N N -16.430 59.769 15.153 3.273 -4.383 -0.252 C24 PCF 35 PCF C25 C25 C 0 1 N N N -15.945 59.322 13.769 2.832 -3.325 0.762 C25 PCF 36 PCF C26 C26 C 0 1 N N N -15.924 57.784 13.673 2.545 -3.955 2.126 C26 PCF 37 PCF C27 C27 C 0 1 N N N ? ? ? 2.175 -2.934 3.207 C27 PCF 38 PCF C28 C28 C 0 1 N N N ? ? ? 1.933 -3.502 4.610 C28 PCF 39 PCF C29 C29 C 0 1 N N N ? ? ? 1.597 -2.437 5.655 C29 PCF 40 PCF C30 C30 C 0 1 N N N ? ? ? 1.403 -3.058 7.040 C30 PCF 41 PCF C47 C47 C 0 1 N N N ? ? ? 1.103 -1.987 8.091 C47 PCF 42 PCF C48 C48 C 0 1 N N N ? ? ? 0.882 -2.610 9.471 C48 PCF 43 PCF C49 C49 C 0 1 N N N ? ? ? 0.546 -1.584 10.558 C49 PCF 44 PCF C50 C50 C 0 1 N N N ? ? ? 0.401 -2.200 11.951 C50 PCF 45 PCF C51 C51 C 0 1 N N N ? ? ? 0.063 -1.173 13.035 C51 PCF 46 PCF C52 C52 C 0 1 N N N ? ? ? -0.053 -1.772 14.428 C52 PCF 47 PCF C44 C44 C 0 1 N N N ? ? ? -2.006 -22.173 -12.862 C44 PCF 48 PCF C45 C45 C 0 1 N N N ? ? ? -1.839 -23.382 -13.788 C45 PCF 49 PCF C46 C46 C 0 1 N N N ? ? ? -3.063 -24.284 -13.839 C46 PCF 50 PCF H111 1H11 H 0 0 N N N -18.473 69.505 20.115 9.482 -3.844 -8.701 H111 PCF 51 PCF H112 2H11 H 0 0 N N N -18.693 68.518 18.613 8.471 -4.689 -7.505 H112 PCF 52 PCF H121 1H12 H 0 0 N N N -19.938 66.824 19.851 10.429 -4.725 -5.911 H121 PCF 53 PCF H122 2H12 H 0 0 N N N -20.674 68.440 20.164 11.416 -3.842 -7.124 H122 PCF 54 PCF H131 1H13 H 0 0 N N N -19.277 68.755 23.536 9.821 -7.121 -6.344 H131 PCF 55 PCF H132 2H13 H 0 0 N N N -18.392 69.328 22.081 8.900 -6.412 -7.717 H132 PCF 56 PCF H133 3H13 H 0 0 N N N -20.162 69.602 22.222 10.091 -7.727 -8.017 H133 PCF 57 PCF H141 1H14 H 0 0 N N N -20.661 66.845 23.411 10.362 -6.149 -9.632 H141 PCF 58 PCF H142 2H14 H 0 0 N N N -21.651 67.659 22.152 11.173 -4.570 -9.329 H142 PCF 59 PCF H143 3H14 H 0 0 N N N -20.958 66.032 21.837 12.140 -6.088 -9.358 H143 PCF 60 PCF H151 1H15 H 0 0 N N N -17.920 66.476 21.170 13.083 -5.871 -7.482 H151 PCF 61 PCF H152 2H15 H 0 0 N N N -17.798 67.182 22.817 12.228 -6.129 -5.919 H152 PCF 62 PCF H153 3H15 H 0 0 N N N -18.870 65.771 22.522 12.263 -7.439 -7.154 H153 PCF 63 PCF H11 1H1 H 0 1 N N N -15.767 65.345 20.574 7.105 -3.955 -5.639 H11 PCF 64 PCF H12 2H1 H 0 1 N N N -17.543 65.431 20.298 5.814 -2.733 -5.556 H12 PCF 65 PCF H21 1H2 H 0 1 N N N -15.597 63.222 19.499 4.193 -4.313 -6.608 H21 PCF 66 PCF H31 1H3 H 0 1 N N N -17.504 63.397 21.368 6.528 -6.323 -6.557 H31 PCF 67 PCF H32 2H3 H 0 1 N N N -18.666 63.768 20.051 5.839 -5.598 -8.040 H32 PCF 68 PCF H321 1H32 H 0 0 N N N -18.179 59.406 20.670 3.586 -9.230 -6.596 H321 PCF 69 PCF H322 2H32 H 0 0 N N N -19.847 59.518 21.389 2.843 -8.509 -8.012 H322 PCF 70 PCF H331 1H33 H 0 0 N N N -20.738 60.148 19.151 4.198 -10.018 -9.495 H331 PCF 71 PCF H332 2H33 H 0 0 N N N -19.091 59.937 18.453 4.954 -10.723 -8.074 H332 PCF 72 PCF H341 1H34 H 0 0 N N N -19.310 57.561 19.701 2.741 -11.626 -7.344 H341 PCF 73 PCF H342 2H34 H 0 0 N N N -21.071 57.900 19.409 1.973 -10.847 -8.718 H342 PCF 74 PCF H351 1H35 H 0 0 N N N -20.888 57.501 17.189 4.094 -13.042 -8.898 H351 PCF 75 PCF H352 2H35 H 0 0 N N N -19.367 58.420 17.048 3.331 -12.262 -10.286 H352 PCF 76 PCF H361 1H36 H 0 0 N N N -18.438 56.340 18.495 1.875 -13.875 -8.118 H361 PCF 77 PCF H362 2H36 H 0 0 N N N -19.830 55.518 17.678 1.086 -13.045 -9.445 H362 PCF 78 PCF H371 1H37 H 0 0 N N N -18.275 57.172 15.817 3.106 -15.308 -9.763 H371 PCF 79 PCF H372 2H37 H 0 0 N N N -17.261 55.931 16.603 2.355 -14.430 -11.085 H372 PCF 80 PCF H381 1H38 H 0 0 N N N -19.837 54.763 16.006 0.904 -16.153 -9.032 H381 PCF 81 PCF H382 2H38 H 0 0 N N N -19.211 55.590 14.524 0.097 -15.271 -10.314 H382 PCF 82 PCF H391 1H39 H 0 0 N N N -16.950 54.369 15.204 2.151 -17.517 -10.697 H391 PCF 83 PCF H392 2H39 H 0 0 N N N -18.067 53.257 16.066 1.405 -16.619 -12.022 H392 PCF 84 PCF H401 1H40 H 0 0 N N N -18.569 52.249 14.112 -0.859 -17.362 -11.260 H401 PCF 85 PCF H402 2H40 H 0 0 N N N -19.188 53.822 13.472 -0.111 -18.301 -9.966 H402 PCF 86 PCF H411 1H41 H 0 0 N N N -16.909 54.436 12.756 0.379 -18.702 -12.966 H411 PCF 87 PCF H412 2H41 H 0 0 N N N -16.289 52.858 13.403 1.167 -19.616 -11.678 H412 PCF 88 PCF H421 1H42 H 0 0 N N N -17.484 51.608 11.758 -1.114 -20.390 -10.885 H421 PCF 89 PCF H422 2H42 H 0 0 N N N -18.449 53.041 11.260 -1.848 -19.504 -12.218 H422 PCF 90 PCF H431 1H43 H 0 0 N N N -16.785 53.596 9.703 -0.592 -20.874 -13.850 H431 PCF 91 PCF H432 2H43 H 0 0 N N N -15.617 53.766 10.901 0.107 -21.827 -12.546 H432 PCF 92 PCF H221 1H22 H 0 0 N N N -17.244 60.810 17.207 3.368 -5.628 -2.797 H221 PCF 93 PCF H222 2H22 H 0 0 N N N -18.066 62.194 16.359 5.016 -5.314 -2.288 H222 PCF 94 PCF H231 1H23 H 0 0 N N N -17.036 61.710 14.423 4.345 -3.020 -1.516 H231 PCF 95 PCF H232 2H23 H 0 0 N N N -15.425 61.679 15.223 2.699 -3.331 -2.046 H232 PCF 96 PCF H241 1H24 H 0 0 N N N -15.748 59.368 15.917 2.494 -5.149 -0.343 H241 PCF 97 PCF H242 2H24 H 0 0 N N N -17.451 59.390 15.306 4.167 -4.895 0.125 H242 PCF 98 PCF H251 1H25 H 0 0 N N N -16.626 59.721 13.003 1.931 -2.827 0.394 H251 PCF 99 PCF H252 2H25 H 0 0 N N N -14.925 59.702 13.610 3.611 -2.560 0.864 H252 PCF 100 PCF H261 1H26 H 0 0 N N N -15.854 57.634 14.760 1.746 -4.700 2.033 H261 PCF 101 PCF H262 2H26 H 0 0 N N N -16.307 57.881 12.646 3.434 -4.504 2.462 H262 PCF 102 PCF H271 1H27 H 0 0 N N N ? ? ? 1.274 -2.394 2.892 H271 PCF 103 PCF H272 2H27 H 0 0 N N N ? ? ? 2.977 -2.187 3.263 H272 PCF 104 PCF H281 1H28 H 0 0 N N N ? ? ? 1.104 -4.219 4.548 H281 PCF 105 PCF H282 2H28 H 0 0 N N N ? ? ? 2.808 -4.078 4.934 H282 PCF 106 PCF H291 1H29 H 0 0 N N N ? ? ? 0.686 -1.904 5.358 H291 PCF 107 PCF H292 2H29 H 0 0 N N N ? ? ? 2.403 -1.696 5.712 H292 PCF 108 PCF H301 1H30 H 0 0 N N N ? ? ? 2.310 -3.607 7.324 H301 PCF 109 PCF H302 2H30 H 0 0 N N N ? ? ? 0.581 -3.783 7.008 H302 PCF 110 PCF H471 1H47 H 0 0 N N N ? ? ? 1.936 -1.275 8.139 H471 PCF 111 PCF H472 2H47 H 0 0 N N N ? ? ? 0.214 -1.425 7.783 H472 PCF 112 PCF H481 1H48 H 0 0 N N N ? ? ? 0.086 -3.363 9.415 H481 PCF 113 PCF H482 2H48 H 0 0 N N N ? ? ? 1.795 -3.138 9.773 H482 PCF 114 PCF H491 1H49 H 0 0 N N N ? ? ? 1.349 -0.839 10.569 H491 PCF 115 PCF H492 2H49 H 0 0 N N N ? ? ? -0.375 -1.052 10.289 H492 PCF 116 PCF H501 1H50 H 0 0 N N N ? ? ? -0.401 -2.947 11.941 H501 PCF 117 PCF H502 2H50 H 0 0 N N N ? ? ? 1.324 -2.729 12.221 H502 PCF 118 PCF H511 1H51 H 0 0 N N N ? ? ? -0.895 -0.704 12.779 H511 PCF 119 PCF H512 2H51 H 0 0 N N N ? ? ? 0.814 -0.375 13.041 H512 PCF 120 PCF H521 1H52 H 0 0 N N N ? ? ? -0.770 -2.598 14.443 H521 PCF 121 PCF H522 2H52 H 0 0 N N N ? ? ? -0.398 -1.011 15.136 H522 PCF 122 PCF H523 3H52 H 0 0 N N N ? ? ? 0.911 -2.143 14.788 H523 PCF 123 PCF H441 1H44 H 0 0 N N N ? ? ? -2.197 -22.554 -11.853 H441 PCF 124 PCF H442 2H44 H 0 0 N N N ? ? ? -2.893 -21.602 -13.160 H442 PCF 125 PCF H451 1H45 H 0 0 N N N ? ? ? -0.987 -23.974 -13.433 H451 PCF 126 PCF H452 2H45 H 0 0 N N N ? ? ? -1.591 -23.045 -14.801 H452 PCF 127 PCF H461 1H46 H 0 0 N N N ? ? ? -3.357 -24.605 -12.835 H461 PCF 128 PCF H462 2H46 H 0 0 N N N ? ? ? -2.844 -25.179 -14.430 H462 PCF 129 PCF H463 3H46 H 0 0 N N N ? ? ? -3.914 -23.781 -14.306 H463 PCF 130 # 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 PCF N C12 SING N N 1 PCF N C13 SING N N 2 PCF N C14 SING N N 3 PCF N C15 SING N N 4 PCF P O11 SING N N 5 PCF P O12 DOUB N N 6 PCF P O13 SING N N 7 PCF P O14 SING N N 8 PCF O11 C1 SING N N 9 PCF O13 C11 SING N N 10 PCF C11 C12 SING N N 11 PCF C11 H111 SING N N 12 PCF C11 H112 SING N N 13 PCF C12 H121 SING N N 14 PCF C12 H122 SING N N 15 PCF C13 H131 SING N N 16 PCF C13 H132 SING N N 17 PCF C13 H133 SING N N 18 PCF C14 H141 SING N N 19 PCF C14 H142 SING N N 20 PCF C14 H143 SING N N 21 PCF C15 H151 SING N N 22 PCF C15 H152 SING N N 23 PCF C15 H153 SING N N 24 PCF C1 C2 SING N N 25 PCF C1 H11 SING N N 26 PCF C1 H12 SING N N 27 PCF C2 C3 SING N N 28 PCF C2 O21 SING N N 29 PCF C2 H21 SING N N 30 PCF C3 O31 SING N N 31 PCF C3 H31 SING N N 32 PCF C3 H32 SING N N 33 PCF O31 C31 SING N N 34 PCF O32 C31 DOUB N N 35 PCF C31 C32 SING N N 36 PCF C32 C33 SING N N 37 PCF C32 H321 SING N N 38 PCF C32 H322 SING N N 39 PCF C33 C34 SING N N 40 PCF C33 H331 SING N N 41 PCF C33 H332 SING N N 42 PCF C34 C35 SING N N 43 PCF C34 H341 SING N N 44 PCF C34 H342 SING N N 45 PCF C35 C36 SING N N 46 PCF C35 H351 SING N N 47 PCF C35 H352 SING N N 48 PCF C36 C37 SING N N 49 PCF C36 H361 SING N N 50 PCF C36 H362 SING N N 51 PCF C37 C38 SING N N 52 PCF C37 H371 SING N N 53 PCF C37 H372 SING N N 54 PCF C38 C39 SING N N 55 PCF C38 H381 SING N N 56 PCF C38 H382 SING N N 57 PCF C39 C40 SING N N 58 PCF C39 H391 SING N N 59 PCF C39 H392 SING N N 60 PCF C40 C41 SING N N 61 PCF C40 H401 SING N N 62 PCF C40 H402 SING N N 63 PCF C41 C42 SING N N 64 PCF C41 H411 SING N N 65 PCF C41 H412 SING N N 66 PCF C42 C43 SING N N 67 PCF C42 H421 SING N N 68 PCF C42 H422 SING N N 69 PCF C43 C44 SING N N 70 PCF C43 H431 SING N N 71 PCF C43 H432 SING N N 72 PCF O21 C21 SING N N 73 PCF O22 C21 DOUB N N 74 PCF C21 C22 SING N N 75 PCF C22 C23 SING N N 76 PCF C22 H221 SING N N 77 PCF C22 H222 SING N N 78 PCF C23 C24 SING N N 79 PCF C23 H231 SING N N 80 PCF C23 H232 SING N N 81 PCF C24 C25 SING N N 82 PCF C24 H241 SING N N 83 PCF C24 H242 SING N N 84 PCF C25 C26 SING N N 85 PCF C25 H251 SING N N 86 PCF C25 H252 SING N N 87 PCF C26 C27 SING N N 88 PCF C26 H261 SING N N 89 PCF C26 H262 SING N N 90 PCF C27 C28 SING N N 91 PCF C27 H271 SING N N 92 PCF C27 H272 SING N N 93 PCF C28 C29 SING N N 94 PCF C28 H281 SING N N 95 PCF C28 H282 SING N N 96 PCF C29 C30 SING N N 97 PCF C29 H291 SING N N 98 PCF C29 H292 SING N N 99 PCF C30 C47 SING N N 100 PCF C30 H301 SING N N 101 PCF C30 H302 SING N N 102 PCF C47 C48 SING N N 103 PCF C47 H471 SING N N 104 PCF C47 H472 SING N N 105 PCF C48 C49 SING N N 106 PCF C48 H481 SING N N 107 PCF C48 H482 SING N N 108 PCF C49 C50 SING N N 109 PCF C49 H491 SING N N 110 PCF C49 H492 SING N N 111 PCF C50 C51 SING N N 112 PCF C50 H501 SING N N 113 PCF C50 H502 SING N N 114 PCF C51 C52 SING N N 115 PCF C51 H511 SING N N 116 PCF C51 H512 SING N N 117 PCF C52 H521 SING N N 118 PCF C52 H522 SING N N 119 PCF C52 H523 SING N N 120 PCF C44 C45 SING N N 121 PCF C44 H441 SING N N 122 PCF C44 H442 SING N N 123 PCF C45 C46 SING N N 124 PCF C45 H451 SING N N 125 PCF C45 H452 SING N N 126 PCF C46 H461 SING N N 127 PCF C46 H462 SING N N 128 PCF C46 H463 SING N N 129 # 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 PCF SMILES ACDLabs 10.04 "O=C(OC(COP([O-])(=O)OCC[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC" PCF SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC" PCF SMILES CACTVS 3.341 "CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC" PCF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC" PCF SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC" PCF InChI InChI 1.03 "InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/t38-/m1/s1" PCF InChIKey InChI 1.03 KILNVBDSWZSGLL-KXQOOQHDSA-N # 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 PCF "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-2,3-bis(hexadecanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate" PCF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-2,3-di(hexadecanoyloxy)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 PCF "Create component" 2002-09-09 RCSB PCF "Modify descriptor" 2011-06-04 RCSB #