data_PCK # _chem_comp.id PCK _chem_comp.name ;(7R,18S,19R)-18,19-DIBROMO-7-{[(9S,10S)-9,10-DIBROMOOCTADECANOYL]OXY}-4-HYDROXY-N,N,N-TRIMETHYL-10-OXO-3,5,9-TRIOXA-4-P HOSPHAHEPTACOSAN-1-AMINIUM 4-OXIDE ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C44 H85 Br4 N O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "TETRABROMINATED PHOSPHATIDYLCHOLINE; 1,2-DISTEAROYL(9,10-DIBROMO)-SN-GLYCERO-3-PHOSPHOCHOLINE" _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2006-06-30 _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 1106.737 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PCK _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 PCK C48 C48 C 0 1 N N N 49.542 70.713 56.051 -21.899 6.348 -0.475 C48 PCK 1 PCK C47 C47 C 0 1 N N N 48.610 71.819 56.551 -21.141 5.043 -0.231 C47 PCK 2 PCK C46 C46 C 0 1 N N N 47.578 72.212 55.486 -19.635 5.305 -0.307 C46 PCK 3 PCK C45 C45 C 0 1 N N N 46.393 71.223 55.456 -18.876 4.000 -0.062 C45 PCK 4 PCK C44 C44 C 0 1 N N N 45.253 71.692 54.533 -17.371 4.262 -0.138 C44 PCK 5 PCK C43 C43 C 0 1 N N N 44.151 70.635 54.532 -16.612 2.956 0.106 C43 PCK 6 PCK C42 C42 C 0 1 N N N 43.090 70.842 53.452 -15.107 3.219 0.030 C42 PCK 7 PCK C41 C41 C 0 1 N N N 42.455 72.240 53.489 -14.348 1.913 0.275 C41 PCK 8 PCK C40 C40 C 0 1 N N S 40.952 72.078 53.586 -12.843 2.176 0.199 C40 PCK 9 PCK BR4 BR4 BR 0 0 N N N 40.480 70.677 52.329 -12.364 2.722 -1.629 BR4 PCK 10 PCK C39 C39 C 0 1 N N S 40.174 73.385 53.388 -12.083 0.900 0.565 C39 PCK 11 PCK BR3 BR3 BR 0 0 N N N 40.831 74.378 51.846 -12.563 -0.533 -0.693 BR3 PCK 12 PCK C38 C38 C 0 1 N N N 38.665 73.167 53.275 -10.578 1.163 0.489 C38 PCK 13 PCK C37 C37 C 0 1 N N N 37.906 74.500 53.101 -9.819 -0.074 0.975 C37 PCK 14 PCK C36 C36 C 0 1 N N N 36.436 74.461 53.567 -8.314 0.189 0.899 C36 PCK 15 PCK C35 C35 C 0 1 N N N 35.435 74.649 52.422 -7.555 -1.047 1.386 C35 PCK 16 PCK C34 C34 C 0 1 N N N 34.862 76.075 52.279 -6.050 -0.784 1.309 C34 PCK 17 PCK C33 C33 C 0 1 N N N 33.329 76.073 52.383 -5.291 -2.021 1.796 C33 PCK 18 PCK C32 C32 C 0 1 N N N 32.635 76.928 51.316 -3.785 -1.758 1.719 C32 PCK 19 PCK C31 C31 C 0 1 N N N 31.805 78.076 51.945 -3.038 -2.976 2.198 C31 PCK 20 PCK O31 O31 O 0 1 N N N 30.571 78.107 51.883 -3.647 -3.954 2.563 O31 PCK 21 PCK O2 O2 O 0 1 N N N 32.480 79.075 52.594 -1.696 -2.974 2.220 O2 PCK 22 PCK C2 C2 C 0 1 N N R 32.449 80.380 51.946 -0.976 -4.148 2.681 C2 PCK 23 PCK C1 C1 C 0 1 N N N 31.575 81.371 52.758 -0.701 -5.076 1.496 C1 PCK 24 PCK O3P O3P O 0 1 N N N 30.829 80.741 53.832 0.182 -4.427 0.578 O3P PCK 25 PCK P P P 0 1 N N R 29.710 81.648 54.655 0.426 -5.455 -0.637 P PCK 26 PCK O1P O1P O 0 1 N N N 30.412 82.233 55.983 1.205 -6.755 -0.092 O1P PCK 27 PCK O2P O2P O 0 1 N N N 29.016 82.590 53.731 -0.877 -5.864 -1.207 O2P PCK 28 PCK O4P O4P O 0 1 N N N 28.576 80.565 55.123 1.310 -4.739 -1.776 O4P PCK 29 PCK C4 C4 C 0 1 N N N 27.666 80.873 56.161 1.392 -5.654 -2.871 C4 PCK 30 PCK C5 C5 C 0 1 N N N 28.310 80.599 57.525 2.223 -5.031 -3.995 C5 PCK 31 PCK N N N 1 1 N N N 27.390 79.831 58.377 3.615 -4.881 -3.549 N PCK 32 PCK C7 C7 C 0 1 N N N 27.962 79.743 59.738 4.122 -6.179 -3.081 C7 PCK 33 PCK C8 C8 C 0 1 N N N 27.242 78.469 57.832 4.440 -4.409 -4.669 C8 PCK 34 PCK C6 C6 C 0 1 N N N 26.060 80.495 58.384 3.676 -3.907 -2.451 C6 PCK 35 PCK C3 C3 C 0 1 N N N 33.889 80.933 51.726 0.351 -3.717 3.310 C3 PCK 36 PCK O3 O3 O 0 1 N N N 34.965 80.353 52.527 1.198 -3.122 2.293 O3 PCK 37 PCK C11 C11 C 0 1 N N N 36.024 79.898 51.775 2.419 -2.668 2.618 C11 PCK 38 PCK O11 O11 O 0 1 N N N 35.853 79.651 50.584 2.813 -2.755 3.757 O11 PCK 39 PCK C12 C12 C 0 1 N N N 37.401 79.685 52.400 3.299 -2.050 1.562 C12 PCK 40 PCK C13 C13 C 0 1 N N N 38.444 79.213 51.370 4.626 -1.620 2.191 C13 PCK 41 PCK C14 C14 C 0 1 N N N 39.387 78.145 51.957 5.519 -0.992 1.119 C14 PCK 42 PCK C15 C15 C 0 1 N N N 40.884 78.490 51.861 6.845 -0.562 1.748 C15 PCK 43 PCK C16 C16 C 0 1 N N N 41.704 77.454 52.643 7.738 0.066 0.676 C16 PCK 44 PCK C17 C17 C 0 1 N N N 43.223 77.733 52.727 9.065 0.496 1.305 C17 PCK 45 PCK C18 C18 C 0 1 N N N 43.816 77.182 54.031 9.958 1.124 0.233 C18 PCK 46 PCK C19 C19 C 0 1 N N S 45.179 76.543 53.835 11.285 1.554 0.862 C19 PCK 47 PCK BR1 BR1 BR 0 0 N N N 45.086 74.576 53.778 10.956 2.986 2.169 BR1 PCK 48 PCK C20 C20 C 0 1 N N R 46.116 77.027 54.936 12.225 2.067 -0.230 C20 PCK 49 PCK BR2 BR2 BR 0 0 N N N 46.860 78.765 54.428 12.553 0.635 -1.537 BR2 PCK 50 PCK C21 C21 C 0 1 N N N 47.253 76.053 55.279 13.551 2.497 0.399 C21 PCK 51 PCK C22 C22 C 0 1 N N N 48.458 76.817 55.757 14.445 3.125 -0.673 C22 PCK 52 PCK C23 C23 C 0 1 N N N 49.018 77.653 54.608 15.771 3.555 -0.044 C23 PCK 53 PCK C24 C24 C 0 1 N N N 49.509 76.755 53.465 16.664 4.183 -1.116 C24 PCK 54 PCK C25 C25 C 0 1 N N N 48.380 76.043 52.669 17.991 4.613 -0.487 C25 PCK 55 PCK C26 C26 C 0 1 N N N 48.794 74.629 52.192 18.884 5.241 -1.559 C26 PCK 56 PCK C27 C27 C 0 1 N N N 47.640 73.860 51.488 20.210 5.671 -0.930 C27 PCK 57 PCK C28 C28 C 0 1 N N N 47.637 74.049 49.956 21.104 6.299 -2.002 C28 PCK 58 PCK H481 1H48 H 0 0 N N N 49.053 69.736 56.178 -21.619 7.079 0.284 H481 PCK 59 PCK H482 2H48 H 0 0 N N N 50.478 70.733 56.629 -21.648 6.736 -1.462 H482 PCK 60 PCK H483 3H48 H 0 0 N N N 49.766 70.875 54.986 -22.972 6.161 -0.421 H483 PCK 61 PCK H471 1H47 H 0 0 N N N 49.219 72.705 56.785 -21.421 4.312 -0.990 H471 PCK 62 PCK H472 2H47 H 0 0 N N N 48.078 71.457 57.443 -21.392 4.655 0.757 H472 PCK 63 PCK H461 1H46 H 0 0 N N N 48.070 72.193 54.503 -19.355 6.036 0.452 H461 PCK 64 PCK H462 2H46 H 0 0 N N N 47.195 73.217 55.717 -19.383 5.693 -1.294 H462 PCK 65 PCK H451 1H45 H 0 0 N N N 45.990 71.153 56.477 -19.157 3.269 -0.821 H451 PCK 66 PCK H452 2H45 H 0 0 N N N 46.759 70.252 55.091 -19.128 3.612 0.925 H452 PCK 67 PCK H441 1H44 H 0 0 N N N 45.635 71.833 53.511 -17.091 4.993 0.621 H441 PCK 68 PCK H442 2H44 H 0 0 N N N 44.849 72.647 54.900 -17.119 4.650 -1.126 H442 PCK 69 PCK H431 1H43 H 0 0 N N N 43.638 70.706 55.502 -16.892 2.226 -0.653 H431 PCK 70 PCK H432 2H43 H 0 0 N N N 44.621 69.655 54.363 -16.864 2.569 1.094 H432 PCK 71 PCK H421 1H42 H 0 0 N N N 42.288 70.111 53.634 -14.827 3.950 0.789 H421 PCK 72 PCK H422 2H42 H 0 0 N N N 43.567 70.706 52.470 -14.855 3.606 -0.957 H422 PCK 73 PCK H411 1H41 H 0 0 N N N 42.717 72.799 52.578 -14.628 1.183 -0.484 H411 PCK 74 PCK H412 2H41 H 0 0 N N N 42.828 72.797 54.361 -14.600 1.526 1.262 H412 PCK 75 PCK H40 H40 H 0 1 N N N 40.659 71.790 54.606 -12.577 2.971 0.896 H40 PCK 76 PCK H39 H39 H 0 1 N N N 40.350 73.982 54.295 -12.349 0.598 1.578 H39 PCK 77 PCK H381 1H38 H 0 0 N N N 38.316 72.691 54.203 -10.326 2.015 1.120 H381 PCK 78 PCK H382 2H38 H 0 0 N N N 38.465 72.530 52.401 -10.298 1.378 -0.542 H382 PCK 79 PCK H371 1H37 H 0 0 N N N 37.891 74.718 52.023 -10.071 -0.926 0.345 H371 PCK 80 PCK H372 2H37 H 0 0 N N N 38.428 75.265 53.694 -10.099 -0.289 2.007 H372 PCK 81 PCK H361 1H36 H 0 0 N N N 36.292 75.294 54.271 -8.061 1.042 1.530 H361 PCK 82 PCK H362 2H36 H 0 0 N N N 36.248 73.482 54.032 -8.034 0.405 -0.132 H362 PCK 83 PCK H351 1H35 H 0 0 N N N 34.581 73.994 52.648 -7.807 -1.900 0.755 H351 PCK 84 PCK H352 2H35 H 0 0 N N N 35.953 74.403 51.483 -7.834 -1.263 2.417 H352 PCK 85 PCK H341 1H34 H 0 0 N N N 35.144 76.466 51.290 -5.797 0.068 1.940 H341 PCK 86 PCK H342 2H34 H 0 0 N N N 35.272 76.705 53.082 -5.770 -0.569 0.278 H342 PCK 87 PCK H331 1H33 H 0 0 N N N 33.071 76.506 53.361 -5.543 -2.873 1.165 H331 PCK 88 PCK H332 2H33 H 0 0 N N N 32.981 75.036 52.268 -5.570 -2.236 2.827 H332 PCK 89 PCK H321 1H32 H 0 0 N N N 31.949 76.280 50.751 -3.533 -0.905 2.350 H321 PCK 90 PCK H322 2H32 H 0 0 N N N 33.403 77.366 50.662 -3.506 -1.542 0.688 H322 PCK 91 PCK H2 H2 H 0 1 N N N 31.991 80.262 50.953 -1.576 -4.674 3.423 H2 PCK 92 PCK H11 1H1 H 0 1 N N N 30.841 81.803 52.062 -0.240 -5.996 1.855 H11 PCK 93 PCK H12 2H1 H 0 1 N N N 32.238 82.129 53.201 -1.639 -5.311 0.994 H12 PCK 94 PCK HO1P HO1P H 0 0 N N N 31.342 82.348 55.826 2.046 -6.445 0.270 HO1P PCK 95 PCK H41 1H4 H 0 1 N N N 26.770 80.244 56.053 1.866 -6.577 -2.538 H41 PCK 96 PCK H42 2H4 H 0 1 N N N 27.389 81.936 56.097 0.389 -5.871 -3.239 H42 PCK 97 PCK H51 1H5 H 0 1 N N N 28.536 81.558 58.014 2.190 -5.677 -4.872 H51 PCK 98 PCK H52 2H5 H 0 1 N N N 29.235 80.022 57.379 1.816 -4.052 -4.248 H52 PCK 99 PCK H71 1H7 H 0 1 N N N 27.605 78.824 60.227 4.077 -6.901 -3.896 H71 PCK 100 PCK H72 2H7 H 0 1 N N N 27.646 80.618 60.325 5.154 -6.068 -2.750 H72 PCK 101 PCK H73 3H7 H 0 1 N N N 29.060 79.721 59.674 3.510 -6.529 -2.250 H73 PCK 102 PCK H81 1H8 H 0 1 N N N 26.311 78.022 58.211 4.064 -3.446 -5.016 H81 PCK 103 PCK H82 2H8 H 0 1 N N N 28.099 77.854 58.145 5.473 -4.298 -4.338 H82 PCK 104 PCK H83 3H8 H 0 1 N N N 27.205 78.515 56.734 4.395 -5.131 -5.484 H83 PCK 105 PCK H61 1H6 H 0 1 N N N 25.328 79.855 57.869 3.230 -4.341 -1.555 H61 PCK 106 PCK H62 2H6 H 0 1 N N N 26.131 81.462 57.865 4.716 -3.649 -2.251 H62 PCK 107 PCK H63 3H6 H 0 1 N N N 25.737 80.659 59.423 3.126 -3.009 -2.731 H63 PCK 108 PCK H31 1H3 H 0 1 N N N 33.840 81.987 52.036 0.850 -4.587 3.736 H31 PCK 109 PCK H32 2H3 H 0 1 N N N 34.143 80.752 50.671 0.160 -2.987 4.097 H32 PCK 110 PCK H121 1H12 H 0 0 N N N 37.306 78.903 53.168 2.799 -1.180 1.136 H121 PCK 111 PCK H122 2H12 H 0 0 N N N 37.741 80.639 52.830 3.490 -2.780 0.775 H122 PCK 112 PCK H131 1H13 H 0 0 N N N 39.051 80.081 51.075 5.125 -2.490 2.616 H131 PCK 113 PCK H132 2H13 H 0 0 N N N 37.916 78.781 50.507 4.435 -0.890 2.978 H132 PCK 114 PCK H141 1H14 H 0 0 N N N 39.236 77.231 51.364 5.019 -0.122 0.693 H141 PCK 115 PCK H142 2H14 H 0 0 N N N 39.137 78.024 53.021 5.710 -1.722 0.332 H142 PCK 116 PCK H151 1H15 H 0 0 N N N 41.056 79.489 52.288 7.345 -1.432 2.174 H151 PCK 117 PCK H152 2H15 H 0 0 N N N 41.194 78.481 50.806 6.654 0.168 2.535 H152 PCK 118 PCK H161 1H16 H 0 0 N N N 41.597 76.505 52.097 7.239 0.936 0.251 H161 PCK 119 PCK H162 2H16 H 0 0 N N N 41.314 77.431 53.671 7.929 -0.664 -0.111 H162 PCK 120 PCK H171 1H17 H 0 0 N N N 43.380 78.821 52.704 9.565 -0.374 1.731 H171 PCK 121 PCK H172 2H17 H 0 0 N N N 43.722 77.248 51.875 8.874 1.226 2.092 H172 PCK 122 PCK H181 1H18 H 0 0 N N N 43.134 76.403 54.403 9.458 1.994 -0.192 H181 PCK 123 PCK H182 2H18 H 0 0 N N N 43.923 78.014 54.742 10.149 0.394 -0.553 H182 PCK 124 PCK H19 H19 H 0 1 N N N 45.573 76.853 52.856 11.742 0.702 1.365 H19 PCK 125 PCK H20 H20 H 0 1 N N N 45.507 77.104 55.849 11.768 2.919 -0.733 H20 PCK 126 PCK H211 1H21 H 0 0 N N N 47.522 75.480 54.379 14.051 1.627 0.824 H211 PCK 127 PCK H212 2H21 H 0 0 N N N 46.918 75.368 56.072 13.360 3.227 1.186 H212 PCK 128 PCK H221 1H22 H 0 0 N N N 49.226 76.111 56.105 13.945 3.995 -1.099 H221 PCK 129 PCK H222 2H22 H 0 0 N N N 48.167 77.480 56.585 14.636 2.395 -1.460 H222 PCK 130 PCK H231 1H23 H 0 0 N N N 49.868 78.242 54.983 16.271 2.685 0.382 H231 PCK 131 PCK H232 2H23 H 0 0 N N N 48.226 78.315 54.228 15.580 4.285 0.743 H232 PCK 132 PCK H241 1H24 H 0 0 N N N 50.116 75.962 53.927 16.165 5.053 -1.541 H241 PCK 133 PCK H242 2H24 H 0 0 N N N 50.071 77.386 52.760 16.855 3.453 -1.903 H242 PCK 134 PCK H251 1H25 H 0 0 N N N 48.163 76.649 51.777 18.490 3.743 -0.061 H251 PCK 135 PCK H252 2H25 H 0 0 N N N 47.500 75.947 53.322 17.800 5.343 0.300 H252 PCK 136 PCK H261 1H26 H 0 0 N N N 49.080 74.051 53.083 18.384 6.111 -1.984 H261 PCK 137 PCK H262 2H26 H 0 0 N N N 49.624 74.735 51.478 19.075 4.511 -2.345 H262 PCK 138 PCK H271 1H27 H 0 0 N N N 46.691 74.261 51.873 20.710 4.801 -0.504 H271 PCK 139 PCK H272 2H27 H 0 0 N N N 47.757 72.788 51.704 20.020 6.401 -0.143 H272 PCK 140 PCK H281 1H28 H 0 0 N N N 46.738 73.579 49.531 22.049 6.605 -1.553 H281 PCK 141 PCK H282 2H28 H 0 0 N N N 48.534 73.579 49.527 21.295 5.569 -2.788 H282 PCK 142 PCK H283 3H28 H 0 0 N N N 47.636 75.123 49.719 20.604 7.169 -2.427 H283 PCK 143 # # 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 PCK C48 C47 SING N N 1 PCK C48 H481 SING N N 2 PCK C48 H482 SING N N 3 PCK C48 H483 SING N N 4 PCK C47 C46 SING N N 5 PCK C47 H471 SING N N 6 PCK C47 H472 SING N N 7 PCK C46 C45 SING N N 8 PCK C46 H461 SING N N 9 PCK C46 H462 SING N N 10 PCK C45 C44 SING N N 11 PCK C45 H451 SING N N 12 PCK C45 H452 SING N N 13 PCK C44 C43 SING N N 14 PCK C44 H441 SING N N 15 PCK C44 H442 SING N N 16 PCK C43 C42 SING N N 17 PCK C43 H431 SING N N 18 PCK C43 H432 SING N N 19 PCK C42 C41 SING N N 20 PCK C42 H421 SING N N 21 PCK C42 H422 SING N N 22 PCK C41 C40 SING N N 23 PCK C41 H411 SING N N 24 PCK C41 H412 SING N N 25 PCK C40 BR4 SING N N 26 PCK C40 C39 SING N N 27 PCK C40 H40 SING N N 28 PCK C39 BR3 SING N N 29 PCK C39 C38 SING N N 30 PCK C39 H39 SING N N 31 PCK C38 C37 SING N N 32 PCK C38 H381 SING N N 33 PCK C38 H382 SING N N 34 PCK C37 C36 SING N N 35 PCK C37 H371 SING N N 36 PCK C37 H372 SING N N 37 PCK C36 C35 SING N N 38 PCK C36 H361 SING N N 39 PCK C36 H362 SING N N 40 PCK C35 C34 SING N N 41 PCK C35 H351 SING N N 42 PCK C35 H352 SING N N 43 PCK C34 C33 SING N N 44 PCK C34 H341 SING N N 45 PCK C34 H342 SING N N 46 PCK C33 C32 SING N N 47 PCK C33 H331 SING N N 48 PCK C33 H332 SING N N 49 PCK C32 C31 SING N N 50 PCK C32 H321 SING N N 51 PCK C32 H322 SING N N 52 PCK C31 O31 DOUB N N 53 PCK C31 O2 SING N N 54 PCK O2 C2 SING N N 55 PCK C2 C1 SING N N 56 PCK C2 C3 SING N N 57 PCK C2 H2 SING N N 58 PCK C1 O3P SING N N 59 PCK C1 H11 SING N N 60 PCK C1 H12 SING N N 61 PCK O3P P SING N N 62 PCK P O1P SING N N 63 PCK P O2P DOUB N N 64 PCK P O4P SING N N 65 PCK O1P HO1P SING N N 66 PCK O4P C4 SING N N 67 PCK C4 C5 SING N N 68 PCK C4 H41 SING N N 69 PCK C4 H42 SING N N 70 PCK C5 N SING N N 71 PCK C5 H51 SING N N 72 PCK C5 H52 SING N N 73 PCK N C7 SING N N 74 PCK N C8 SING N N 75 PCK N C6 SING N N 76 PCK C7 H71 SING N N 77 PCK C7 H72 SING N N 78 PCK C7 H73 SING N N 79 PCK C8 H81 SING N N 80 PCK C8 H82 SING N N 81 PCK C8 H83 SING N N 82 PCK C6 H61 SING N N 83 PCK C6 H62 SING N N 84 PCK C6 H63 SING N N 85 PCK C3 O3 SING N N 86 PCK C3 H31 SING N N 87 PCK C3 H32 SING N N 88 PCK O3 C11 SING N N 89 PCK C11 O11 DOUB N N 90 PCK C11 C12 SING N N 91 PCK C12 C13 SING N N 92 PCK C12 H121 SING N N 93 PCK C12 H122 SING N N 94 PCK C13 C14 SING N N 95 PCK C13 H131 SING N N 96 PCK C13 H132 SING N N 97 PCK C14 C15 SING N N 98 PCK C14 H141 SING N N 99 PCK C14 H142 SING N N 100 PCK C15 C16 SING N N 101 PCK C15 H151 SING N N 102 PCK C15 H152 SING N N 103 PCK C16 C17 SING N N 104 PCK C16 H161 SING N N 105 PCK C16 H162 SING N N 106 PCK C17 C18 SING N N 107 PCK C17 H171 SING N N 108 PCK C17 H172 SING N N 109 PCK C18 C19 SING N N 110 PCK C18 H181 SING N N 111 PCK C18 H182 SING N N 112 PCK C19 BR1 SING N N 113 PCK C19 C20 SING N N 114 PCK C19 H19 SING N N 115 PCK C20 BR2 SING N N 116 PCK C20 C21 SING N N 117 PCK C20 H20 SING N N 118 PCK C21 C22 SING N N 119 PCK C21 H211 SING N N 120 PCK C21 H212 SING N N 121 PCK C22 C23 SING N N 122 PCK C22 H221 SING N N 123 PCK C22 H222 SING N N 124 PCK C23 C24 SING N N 125 PCK C23 H231 SING N N 126 PCK C23 H232 SING N N 127 PCK C24 C25 SING N N 128 PCK C24 H241 SING N N 129 PCK C24 H242 SING N N 130 PCK C25 C26 SING N N 131 PCK C25 H251 SING N N 132 PCK C25 H252 SING N N 133 PCK C26 C27 SING N N 134 PCK C26 H261 SING N N 135 PCK C26 H262 SING N N 136 PCK C27 C28 SING N N 137 PCK C27 H271 SING N N 138 PCK C27 H272 SING N N 139 PCK C28 H281 SING N N 140 PCK C28 H282 SING N N 141 PCK C28 H283 SING N N 142 # # 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 PCK SMILES ACDLabs 10.04 "BrC(CCCCCCCC)C(Br)CCCCCCCC(=O)OCC(OC(=O)CCCCCCCC(Br)C(Br)CCCCCCCC)COP(=O)(OCC[N+](C)(C)C)O" PCK SMILES_CANONICAL CACTVS 3.341 "CCCCCCCC[C@@H](Br)[C@@H](Br)CCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC[C@H](Br)[C@@H](Br)CCCCCCCC" PCK SMILES CACTVS 3.341 "CCCCCCCC[CH](Br)[CH](Br)CCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC[CH](Br)[CH](Br)CCCCCCCC" PCK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCC[C@H]([C@H](CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC[C@@H]([C@H](CCCCCCCC)Br)Br)Br)Br" PCK SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCC(C(CCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC(C(CCCCCCCC)Br)Br)Br)Br" PCK InChI InChI 1.03 "InChI=1S/C44H84Br4NO8P/c1-6-8-10-12-16-22-28-39(45)41(47)30-24-18-14-20-26-32-43(50)54-36-38(37-56-58(52,53)55-35-34-49(3,4)5)57-44(51)33-27-21-15-19-25-31-42(48)40(46)29-23-17-13-11-9-7-2/h38-42H,6-37H2,1-5H3/p+1/t38-,39-,40+,41+,42+/m1/s1" PCK InChIKey InChI 1.03 YUUHMVDKYQRXLY-LPAYBXTFSA-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 PCK "SYSTEMATIC NAME" ACDLabs 10.04 "(4R,7R,18S,19R)-18,19-dibromo-7-{[(9S,10S)-9,10-dibromooctadecanoyl]oxy}-4-hydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacosan-1-aminium 4-oxide" PCK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[(2R)-2,3-bis[[(9S,10S)-9,10-dibromooctadecanoyl]oxy]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 PCK "Create component" 2006-06-30 RCSB PCK "Modify descriptor" 2011-06-04 RCSB PCK "Modify synonyms" 2020-06-05 PDBE # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 PCK "TETRABROMINATED PHOSPHATIDYLCHOLINE" ? ? 2 PCK "1,2-DISTEAROYL(9,10-DIBROMO)-SN-GLYCERO-3-PHOSPHOCHOLINE" ? ? ##