data_PEW # _chem_comp.id PEW _chem_comp.name "(1R)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (9S,10S)-9,10-DIBROMOOCTADECANOATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C39 H76 Br2 N O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "DIBROMINATED PHOSPHATIDYLETHANOLAMINE; 1-PALMITOYL-2-STEAROYL(9,10-DIBROMO)-SN-GLYCERO-3-PHOSPHOETHANOLAMINE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-07-06 _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 877.804 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PEW _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 PEW C48 C48 C 0 1 N N N 17.127 112.663 26.359 -19.384 5.205 0.171 C48 PEW 1 PEW C47 C47 C 0 1 N N N 16.360 113.782 25.637 -18.526 3.943 0.283 C47 PEW 2 PEW C46 C46 C 0 1 N N N 17.123 115.097 25.521 -17.046 4.325 0.217 C46 PEW 3 PEW C45 C45 C 0 1 N N N 16.449 116.021 24.487 -16.188 3.063 0.330 C45 PEW 4 PEW C44 C44 C 0 1 N N N 15.000 116.433 24.831 -14.708 3.445 0.263 C44 PEW 5 PEW C43 C43 C 0 1 N N N 14.279 117.186 23.693 -13.850 2.183 0.376 C43 PEW 6 PEW C42 C42 C 0 1 N N N 15.000 118.482 23.317 -12.370 2.565 0.309 C42 PEW 7 PEW C41 C41 C 0 1 N N N 14.243 119.315 22.255 -11.512 1.304 0.422 C41 PEW 8 PEW C40 C40 C 0 1 N N S 13.523 120.575 22.767 -10.032 1.686 0.356 C40 PEW 9 PEW BR2 BR2 BR 0 0 N N N 11.981 120.847 21.637 -9.627 2.433 -1.417 BR2 PEW 10 PEW C39 C39 C 0 1 N N S 14.312 121.854 22.623 -9.173 0.442 0.593 C39 PEW 11 PEW BR1 BR1 BR 0 0 N N N 15.395 121.537 21.075 -9.566 -0.900 -0.789 BR1 PEW 12 PEW C38 C38 C 0 1 N N N 13.417 123.069 22.364 -7.693 0.824 0.527 C38 PEW 13 PEW C37 C37 C 0 1 N N N 14.084 124.453 22.503 -6.836 -0.391 0.886 C37 PEW 14 PEW C36 C36 C 0 1 N N N 13.075 125.557 22.106 -5.356 -0.009 0.820 C36 PEW 15 PEW C35 C35 C 0 1 N N N 13.458 126.979 22.508 -4.499 -1.225 1.180 C35 PEW 16 PEW C34 C34 C 0 1 N N N 13.362 127.935 21.305 -3.019 -0.842 1.113 C34 PEW 17 PEW C33 C33 C 0 1 N N N 13.217 129.415 21.705 -2.162 -2.058 1.473 C33 PEW 18 PEW C32 C32 C 0 1 N N N 13.200 130.301 20.443 -0.682 -1.676 1.407 C32 PEW 19 PEW C31 C31 C 0 1 N N N 13.123 131.832 20.715 0.163 -2.873 1.761 C31 PEW 20 PEW O31 O31 O 0 1 N N N 12.697 132.578 19.832 -0.365 -3.923 2.039 O31 PEW 21 PEW O2 O2 O 0 1 N N N 13.524 132.407 21.904 1.501 -2.771 1.769 O2 PEW 22 PEW C2 C2 C 0 1 N N R 14.354 133.608 21.696 2.314 -3.925 2.110 C2 PEW 23 PEW C1 C1 C 0 1 N N N 14.111 134.611 22.821 2.637 -4.715 0.841 C1 PEW 24 PEW O3P O3P O 0 1 N N N 15.276 135.337 23.272 3.453 -3.919 -0.021 O3P PEW 25 PEW P P P 0 1 N N S 15.047 136.622 24.305 3.752 -4.808 -1.330 P PEW 26 PEW O1P O1P O 0 1 N N N 15.937 137.868 23.758 4.350 -6.100 -0.923 O1P PEW 27 PEW O2P O2P O 0 1 N N N 13.617 137.044 24.380 2.376 -5.079 -2.121 O2P PEW 28 PEW O4P O4P O 0 1 N N N 15.668 136.072 25.756 4.777 -4.021 -2.290 O4P PEW 29 PEW C4 C4 C 0 1 N N N 16.820 136.581 26.462 5.094 -4.904 -3.368 C4 PEW 30 PEW C5 C5 C 0 1 N N N 16.391 137.113 27.839 6.070 -4.214 -4.323 C5 PEW 31 PEW N6 N6 N 0 1 N N N 15.434 136.200 28.471 7.343 -3.972 -3.632 N6 PEW 32 PEW C3 C3 C 0 1 N N N 15.801 133.243 21.624 3.616 -3.455 2.764 C3 PEW 33 PEW O3 O3 O 0 1 N N N 16.002 132.619 20.344 4.399 -2.705 1.798 O3 PEW 34 PEW C11 C11 C 0 1 N N N 17.332 132.646 20.000 5.588 -2.193 2.152 C11 PEW 35 PEW O11 O11 O 0 1 N N N 17.752 133.404 19.112 6.007 -2.356 3.273 O11 PEW 36 PEW C12 C12 C 0 1 N N N 18.281 131.708 20.771 6.401 -1.414 1.149 C12 PEW 37 PEW C13 C13 C 0 1 N N N 17.575 130.428 21.263 7.703 -0.945 1.803 C13 PEW 38 PEW C14 C14 C 0 1 N N N 17.721 129.293 20.245 8.528 -0.155 0.785 C14 PEW 39 PEW C15 C15 C 0 1 N N N 17.900 127.969 20.975 9.829 0.314 1.439 C15 PEW 40 PEW C16 C16 C 0 1 N N N 18.596 126.950 20.085 10.655 1.105 0.421 C16 PEW 41 PEW C17 C17 C 0 1 N N N 18.049 125.545 20.314 11.956 1.574 1.074 C17 PEW 42 PEW C18 C18 C 0 1 N N N 19.164 124.619 20.790 12.781 2.364 0.057 C18 PEW 43 PEW C19 C19 C 0 1 N N N 18.634 123.223 21.112 14.083 2.834 0.710 C19 PEW 44 PEW C20 C20 C 0 1 N N N 19.777 122.323 21.611 14.908 3.624 -0.307 C20 PEW 45 PEW C21 C21 C 0 1 N N N 19.264 120.992 22.126 16.210 4.093 0.346 C21 PEW 46 PEW C22 C22 C 0 1 N N N 19.569 120.896 23.594 17.035 4.884 -0.671 C22 PEW 47 PEW C23 C23 C 0 1 N N N 19.511 119.447 24.060 18.337 5.353 -0.018 C23 PEW 48 PEW C24 C24 C 0 1 N N N 20.478 118.617 23.237 19.162 6.143 -1.035 C24 PEW 49 PEW C25 C25 C 0 1 N N N 21.037 117.446 24.018 20.463 6.612 -0.382 C25 PEW 50 PEW C26 C26 C 0 1 N N N 21.985 116.760 23.030 21.289 7.403 -1.400 C26 PEW 51 PEW H481 1H48 H 0 0 N N N 16.531 112.301 27.210 -19.146 5.880 0.992 H481 PEW 52 PEW H482 2H48 H 0 0 N N N 18.088 113.054 26.724 -19.179 5.700 -0.778 H482 PEW 53 PEW H483 3H48 H 0 0 N N N 17.310 111.833 25.660 -20.438 4.932 0.218 H483 PEW 54 PEW H471 1H47 H 0 0 N N N 15.463 113.989 26.238 -18.764 3.267 -0.538 H471 PEW 55 PEW H472 2H47 H 0 0 N N N 16.134 113.433 24.619 -18.731 3.448 1.232 H472 PEW 56 PEW H461 1H46 H 0 0 N N N 18.152 114.885 25.194 -16.808 5.001 1.038 H461 PEW 57 PEW H462 2H46 H 0 0 N N N 17.131 115.597 26.501 -16.841 4.820 -0.732 H462 PEW 58 PEW H451 1H45 H 0 0 N N N 16.397 115.452 23.547 -16.426 2.387 -0.492 H451 PEW 59 PEW H452 2H45 H 0 0 N N N 17.050 116.939 24.417 -16.393 2.568 1.279 H452 PEW 60 PEW H441 1H44 H 0 0 N N N 15.055 117.120 25.688 -14.470 4.121 1.085 H441 PEW 61 PEW H442 2H44 H 0 0 N N N 14.429 115.519 25.050 -14.503 3.940 -0.686 H442 PEW 62 PEW H431 1H43 H 0 0 N N N 13.269 117.446 24.042 -14.088 1.508 -0.445 H431 PEW 63 PEW H432 2H43 H 0 0 N N N 14.243 116.534 22.808 -14.055 1.688 1.325 H432 PEW 64 PEW H421 1H42 H 0 0 N N N 15.972 118.204 22.885 -12.132 3.241 1.131 H421 PEW 65 PEW H422 2H42 H 0 0 N N N 15.104 119.094 24.225 -12.165 3.061 -0.640 H422 PEW 66 PEW H411 1H41 H 0 0 N N N 13.452 118.656 21.867 -11.750 0.628 -0.399 H411 PEW 67 PEW H412 2H41 H 0 0 N N N 14.982 119.641 21.508 -11.717 0.808 1.371 H412 PEW 68 PEW H40 H40 H 0 1 N N N 13.321 120.397 23.834 -9.814 2.429 1.122 H40 PEW 69 PEW H39 H39 H 0 1 N N N 14.875 122.082 23.540 -9.397 0.027 1.576 H39 PEW 70 PEW H381 1H38 H 0 0 N N N 12.639 123.035 23.141 -7.494 1.631 1.232 H381 PEW 71 PEW H382 2H38 H 0 0 N N N 13.048 122.987 21.331 -7.448 1.155 -0.483 H382 PEW 72 PEW H371 1H37 H 0 0 N N N 14.961 124.504 21.841 -7.035 -1.198 0.181 H371 PEW 73 PEW H372 2H37 H 0 0 N N N 14.400 124.604 23.546 -7.081 -0.723 1.896 H372 PEW 74 PEW H361 1H36 H 0 0 N N N 12.146 125.328 22.648 -5.157 0.797 1.525 H361 PEW 75 PEW H362 2H36 H 0 0 N N N 12.980 125.538 21.010 -5.111 0.322 -0.189 H362 PEW 76 PEW H351 1H35 H 0 0 N N N 14.496 126.974 22.872 -4.698 -2.031 0.474 H351 PEW 77 PEW H352 2H35 H 0 0 N N N 12.773 127.325 23.296 -4.744 -1.556 2.189 H352 PEW 78 PEW H341 1H34 H 0 0 N N N 12.458 127.660 20.742 -2.820 -0.036 1.819 H341 PEW 79 PEW H342 2H34 H 0 0 N N N 14.281 127.830 20.710 -2.774 -0.511 0.104 H342 PEW 80 PEW H331 1H33 H 0 0 N N N 14.068 129.704 22.339 -2.361 -2.864 0.768 H331 PEW 81 PEW H332 2H33 H 0 0 N N N 12.276 129.552 22.259 -2.406 -2.389 2.482 H332 PEW 82 PEW H321 1H32 H 0 0 N N N 12.286 130.037 19.891 -0.483 -0.869 2.112 H321 PEW 83 PEW H322 2H32 H 0 0 N N N 14.129 130.107 19.886 -0.437 -1.344 0.398 H322 PEW 84 PEW H2 H2 H 0 1 N N N 14.070 134.071 20.740 1.768 -4.562 2.806 H2 PEW 85 PEW H11 1H1 H 0 1 N N N 13.765 134.023 23.684 3.171 -5.627 1.107 H11 PEW 86 PEW H12 2H1 H 0 1 N N N 13.383 135.349 22.454 1.710 -4.973 0.328 H12 PEW 87 PEW HO2P HO2P H 0 0 N N N 13.360 137.134 25.290 2.021 -4.214 -2.368 HO2P PEW 88 PEW H41 1H4 H 0 1 N N N 17.272 137.398 25.880 5.553 -5.811 -2.973 H41 PEW 89 PEW H42 2H4 H 0 1 N N N 17.553 135.772 26.595 4.182 -5.164 -3.906 H42 PEW 90 PEW H51 1H5 H 0 1 N N N 15.911 138.094 27.706 6.243 -4.852 -5.190 H51 PEW 91 PEW H52 2H5 H 0 1 N N N 17.279 137.204 28.482 5.648 -3.264 -4.650 H52 PEW 92 PEW HN61 1HN6 H 0 0 N N N 14.532 136.631 28.502 7.746 -4.877 -3.441 HN61 PEW 93 PEW HN62 2HN6 H 0 0 N N N 15.736 135.992 29.402 7.952 -3.518 -4.296 HN62 PEW 94 PEW H31 1H3 H 0 1 N N N 16.080 132.564 22.444 4.186 -4.321 3.100 H31 PEW 95 PEW H32 2H3 H 0 1 N N N 16.429 134.141 21.717 3.385 -2.818 3.617 H32 PEW 96 PEW H121 1H12 H 0 0 N N N 18.646 132.252 21.655 5.831 -0.549 0.813 H121 PEW 97 PEW H122 2H12 H 0 0 N N N 19.103 131.417 20.101 6.632 -2.051 0.296 H122 PEW 98 PEW H131 1H13 H 0 0 N N N 16.505 130.646 21.394 8.273 -1.811 2.139 H131 PEW 99 PEW H132 2H13 H 0 0 N N N 18.028 130.114 22.215 7.472 -0.308 2.656 H132 PEW 100 PEW H141 1H14 H 0 0 N N N 18.601 129.482 19.612 7.958 0.711 0.449 H141 PEW 101 PEW H142 2H14 H 0 0 N N N 16.818 129.246 19.619 8.759 -0.792 -0.069 H142 PEW 102 PEW H151 1H15 H 0 0 N N N 16.908 127.580 21.248 10.400 -0.551 1.775 H151 PEW 103 PEW H152 2H15 H 0 0 N N N 18.511 128.135 21.875 9.598 0.951 2.292 H152 PEW 104 PEW H161 1H16 H 0 0 N N N 19.668 126.949 20.331 10.084 1.971 0.085 H161 PEW 105 PEW H162 2H16 H 0 0 N N N 18.433 127.227 19.033 10.886 0.468 -0.433 H162 PEW 106 PEW H171 1H17 H 0 0 N N N 17.640 125.159 19.369 12.527 0.708 1.411 H171 PEW 107 PEW H172 2H17 H 0 0 N N N 17.258 125.584 21.078 11.725 2.211 1.928 H172 PEW 108 PEW H181 1H18 H 0 0 N N N 19.599 125.044 21.707 12.211 3.230 -0.280 H181 PEW 109 PEW H182 2H18 H 0 0 N N N 19.920 124.536 19.995 13.013 1.727 -0.797 H182 PEW 110 PEW H191 1H19 H 0 0 N N N 18.202 122.784 20.201 14.653 1.968 1.047 H191 PEW 111 PEW H192 2H19 H 0 0 N N N 17.865 123.299 21.895 13.852 3.471 1.564 H192 PEW 112 PEW H201 1H20 H 0 0 N N N 20.282 122.839 22.440 14.338 4.490 -0.644 H201 PEW 113 PEW H202 2H20 H 0 0 N N N 20.468 122.135 20.776 15.139 2.987 -1.161 H202 PEW 114 PEW H211 1H21 H 0 0 N N N 19.753 120.167 21.586 16.780 3.227 0.683 H211 PEW 115 PEW H212 2H21 H 0 0 N N N 18.178 120.925 21.967 15.979 4.730 1.200 H212 PEW 116 PEW H221 1H22 H 0 0 N N N 18.821 121.479 24.151 16.465 5.749 -1.008 H221 PEW 117 PEW H222 2H22 H 0 0 N N N 20.578 121.293 23.779 17.266 4.247 -1.525 H222 PEW 118 PEW H231 1H23 H 0 0 N N N 18.490 119.059 23.931 18.907 4.487 0.318 H231 PEW 119 PEW H232 2H23 H 0 0 N N N 19.790 119.391 25.123 18.105 5.990 0.836 H232 PEW 120 PEW H241 1H24 H 0 0 N N N 21.319 119.264 22.949 18.591 7.009 -1.372 H241 PEW 121 PEW H242 2H24 H 0 0 N N N 19.945 118.228 22.357 19.393 5.506 -1.889 H242 PEW 122 PEW H251 1H25 H 0 0 N N N 20.250 116.770 24.385 21.034 5.747 -0.046 H251 PEW 123 PEW H252 2H25 H 0 0 N N N 21.572 117.784 24.917 20.232 7.249 0.472 H252 PEW 124 PEW H261 1H26 H 0 0 N N N 22.307 115.793 23.443 22.216 7.737 -0.934 H261 PEW 125 PEW H262 2H26 H 0 0 N N N 22.865 117.399 22.862 21.520 6.766 -2.253 H262 PEW 126 PEW H263 3H26 H 0 0 N N N 21.464 116.596 22.075 20.718 8.269 -1.736 H263 PEW 127 # # 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 PEW C48 C47 SING N N 1 PEW C48 H481 SING N N 2 PEW C48 H482 SING N N 3 PEW C48 H483 SING N N 4 PEW C47 C46 SING N N 5 PEW C47 H471 SING N N 6 PEW C47 H472 SING N N 7 PEW C46 C45 SING N N 8 PEW C46 H461 SING N N 9 PEW C46 H462 SING N N 10 PEW C45 C44 SING N N 11 PEW C45 H451 SING N N 12 PEW C45 H452 SING N N 13 PEW C44 C43 SING N N 14 PEW C44 H441 SING N N 15 PEW C44 H442 SING N N 16 PEW C43 C42 SING N N 17 PEW C43 H431 SING N N 18 PEW C43 H432 SING N N 19 PEW C42 C41 SING N N 20 PEW C42 H421 SING N N 21 PEW C42 H422 SING N N 22 PEW C41 C40 SING N N 23 PEW C41 H411 SING N N 24 PEW C41 H412 SING N N 25 PEW C40 BR2 SING N N 26 PEW C40 C39 SING N N 27 PEW C40 H40 SING N N 28 PEW C39 BR1 SING N N 29 PEW C39 C38 SING N N 30 PEW C39 H39 SING N N 31 PEW C38 C37 SING N N 32 PEW C38 H381 SING N N 33 PEW C38 H382 SING N N 34 PEW C37 C36 SING N N 35 PEW C37 H371 SING N N 36 PEW C37 H372 SING N N 37 PEW C36 C35 SING N N 38 PEW C36 H361 SING N N 39 PEW C36 H362 SING N N 40 PEW C35 C34 SING N N 41 PEW C35 H351 SING N N 42 PEW C35 H352 SING N N 43 PEW C34 C33 SING N N 44 PEW C34 H341 SING N N 45 PEW C34 H342 SING N N 46 PEW C33 C32 SING N N 47 PEW C33 H331 SING N N 48 PEW C33 H332 SING N N 49 PEW C32 C31 SING N N 50 PEW C32 H321 SING N N 51 PEW C32 H322 SING N N 52 PEW C31 O31 DOUB N N 53 PEW C31 O2 SING N N 54 PEW O2 C2 SING N N 55 PEW C2 C1 SING N N 56 PEW C2 C3 SING N N 57 PEW C2 H2 SING N N 58 PEW C1 O3P SING N N 59 PEW C1 H11 SING N N 60 PEW C1 H12 SING N N 61 PEW O3P P SING N N 62 PEW P O1P DOUB N N 63 PEW P O2P SING N N 64 PEW P O4P SING N N 65 PEW O2P HO2P SING N N 66 PEW O4P C4 SING N N 67 PEW C4 C5 SING N N 68 PEW C4 H41 SING N N 69 PEW C4 H42 SING N N 70 PEW C5 N6 SING N N 71 PEW C5 H51 SING N N 72 PEW C5 H52 SING N N 73 PEW N6 HN61 SING N N 74 PEW N6 HN62 SING N N 75 PEW C3 O3 SING N N 76 PEW C3 H31 SING N N 77 PEW C3 H32 SING N N 78 PEW O3 C11 SING N N 79 PEW C11 O11 DOUB N N 80 PEW C11 C12 SING N N 81 PEW C12 C13 SING N N 82 PEW C12 H121 SING N N 83 PEW C12 H122 SING N N 84 PEW C13 C14 SING N N 85 PEW C13 H131 SING N N 86 PEW C13 H132 SING N N 87 PEW C14 C15 SING N N 88 PEW C14 H141 SING N N 89 PEW C14 H142 SING N N 90 PEW C15 C16 SING N N 91 PEW C15 H151 SING N N 92 PEW C15 H152 SING N N 93 PEW C16 C17 SING N N 94 PEW C16 H161 SING N N 95 PEW C16 H162 SING N N 96 PEW C17 C18 SING N N 97 PEW C17 H171 SING N N 98 PEW C17 H172 SING N N 99 PEW C18 C19 SING N N 100 PEW C18 H181 SING N N 101 PEW C18 H182 SING N N 102 PEW C19 C20 SING N N 103 PEW C19 H191 SING N N 104 PEW C19 H192 SING N N 105 PEW C20 C21 SING N N 106 PEW C20 H201 SING N N 107 PEW C20 H202 SING N N 108 PEW C21 C22 SING N N 109 PEW C21 H211 SING N N 110 PEW C21 H212 SING N N 111 PEW C22 C23 SING N N 112 PEW C22 H221 SING N N 113 PEW C22 H222 SING N N 114 PEW C23 C24 SING N N 115 PEW C23 H231 SING N N 116 PEW C23 H232 SING N N 117 PEW C24 C25 SING N N 118 PEW C24 H241 SING N N 119 PEW C24 H242 SING N N 120 PEW C25 C26 SING N N 121 PEW C25 H251 SING N N 122 PEW C25 H252 SING N N 123 PEW C26 H261 SING N N 124 PEW C26 H262 SING N N 125 PEW C26 H263 SING N N 126 # # 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 PEW SMILES ACDLabs 10.04 "BrC(CCCCCCCC)C(Br)CCCCCCCC(=O)OC(COP(=O)(OCCN)O)COC(=O)CCCCCCCCCCCCCCC" PEW SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OCCN)OC(=O)CCCCCCC[C@H](Br)[C@@H](Br)CCCCCCCC" PEW SMILES CACTVS 3.341 "CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCC[CH](Br)[CH](Br)CCCCCCCC" PEW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)OC(=O)CCCCCCC[C@@H]([C@H](CCCCCCCC)Br)Br" PEW SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC(C(CCCCCCCC)Br)Br" PEW InChI InChI 1.03 "InChI=1S/C39H76Br2NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-21-25-29-38(43)47-33-35(34-49-51(45,46)48-32-31-42)50-39(44)30-26-22-18-20-24-28-37(41)36(40)27-23-19-10-8-6-4-2/h35-37H,3-34,42H2,1-2H3,(H,45,46)/t35-,36+,37+/m1/s1" PEW InChIKey InChI 1.03 DQMAEWCVUIFGMB-BOALQFNTSA-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 PEW "SYSTEMATIC NAME" ACDLabs 10.04 "(1R)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9S,10S)-9,10-dibromooctadecanoate" PEW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-1-(2-aminoethoxy-hydroxy-phosphoryl)oxy-3-hexadecanoyloxy-propan-2-yl] (9S,10S)-9,10-dibromooctadecanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PEW "Create component" 2006-07-06 RCSB PEW "Modify descriptor" 2011-06-04 RCSB PEW "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 PEW "DIBROMINATED PHOSPHATIDYLETHANOLAMINE" ? ? 2 PEW "1-PALMITOYL-2-STEAROYL(9,10-DIBROMO)-SN-GLYCERO-3-PHOSPHOETHANOLAMINE" ? ? ##