data_PLX # _chem_comp.id PLX _chem_comp.name "(9R,11S)-9-({[(1S)-1-HYDROXYHEXADECYL]OXY}METHYL)-2,2-DIMETHYL-5,7,10-TRIOXA-2LAMBDA~5~-AZA-6LAMBDA~5~-PHOSPHAOCTACOSANE-6,6,11-TRIOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C42 H89 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 2005-10-18 _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 767.132 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PLX _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 1SQP _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 PLX C23 C23 C 0 1 N N N 59.950 78.769 151.839 21.359 5.975 1.287 C23 PLX 1 PLX C22 C22 C 0 1 N N N 59.423 78.217 153.165 20.587 4.705 0.924 C22 PLX 2 PLX C21 C21 C 0 1 N N N 57.990 78.677 153.447 19.086 4.997 0.943 C21 PLX 3 PLX C20 C20 C 0 1 N N N 56.957 77.621 153.041 18.314 3.727 0.580 C20 PLX 4 PLX C19 C19 C 0 1 N N N 55.681 78.275 152.504 16.812 4.020 0.599 C19 PLX 5 PLX C18 C18 C 0 1 N N N 54.665 77.236 152.023 16.041 2.750 0.236 C18 PLX 6 PLX C17 C17 C 0 1 N N N 53.217 77.719 152.149 14.539 3.043 0.255 C17 PLX 7 PLX C16 C16 C 0 1 N N N 52.665 78.287 150.843 13.767 1.773 -0.108 C16 PLX 8 PLX C15 C15 C 0 1 N N N 52.678 79.817 150.830 12.265 2.065 -0.089 C15 PLX 9 PLX C14 C14 C 0 1 N N N 53.641 80.369 149.766 11.493 0.795 -0.452 C14 PLX 10 PLX C13 C13 C 0 1 N N N 53.116 81.663 149.135 9.992 1.088 -0.433 C13 PLX 11 PLX C12 C12 C 0 1 N N N 52.365 81.389 147.833 9.220 -0.182 -0.796 C12 PLX 12 PLX C11 C11 C 0 1 N N N 51.344 82.481 147.514 7.718 0.111 -0.777 C11 PLX 13 PLX C10 C10 C 0 1 N N N 50.159 81.927 146.717 6.946 -1.160 -1.140 C10 PLX 14 PLX C9 C9 C 0 1 N N N 50.328 82.096 145.205 5.445 -0.867 -1.121 C9 PLX 15 PLX C8 C8 C 0 1 N N N 49.358 83.144 144.672 4.673 -2.137 -1.484 C8 PLX 16 PLX C7 C7 C 0 1 N N N 50.020 84.022 143.605 3.171 -1.844 -1.465 C7 PLX 17 PLX C6 C6 C 0 1 N N S 50.321 85.460 144.099 2.399 -3.114 -1.828 C6 PLX 18 PLX O7 O7 O 0 1 N N N 51.713 85.642 144.408 2.605 -4.102 -0.816 O7 PLX 19 PLX O6 O6 O 0 1 N N N 49.793 86.472 143.194 1.006 -2.814 -1.924 O6 PLX 20 PLX C4 C4 C 0 1 N N R 50.651 86.903 142.123 0.204 -3.909 -2.370 C4 PLX 21 PLX C3 C3 C 0 1 N N N 50.062 86.526 140.776 -0.267 -4.722 -1.162 C3 PLX 22 PLX O4 O4 O 0 1 N N N 48.655 86.698 140.763 -1.116 -3.912 -0.346 O4 PLX 23 PLX P1 P1 P 0 1 N N R 47.834 85.898 139.651 -1.700 -4.406 1.071 P1 PLX 24 PLX O1 O1 O 0 1 N N N 46.804 87.008 139.171 -2.514 -3.203 1.765 O1 PLX 25 PLX C2 C2 C 0 1 N N N 47.290 87.907 138.197 -3.075 -3.296 3.076 C2 PLX 26 PLX C1 C1 C 0 1 N N N 47.128 89.342 138.677 -3.882 -2.032 3.377 C1 PLX 27 PLX N1 N1 N 1 1 N N N 46.050 90.078 137.976 -4.360 -2.075 4.765 N1 PLX 28 PLX C1C C1C C 0 1 N N N 45.941 89.746 136.537 -3.211 -2.026 5.680 C1C PLX 29 PLX C1B C1B C 0 1 N N N 44.761 89.801 138.622 -5.236 -0.924 5.017 C1B PLX 30 PLX C1A C1A C 0 1 N N N 46.333 91.517 138.081 -5.109 -3.319 4.986 C1A PLX 31 PLX O2 O2 O 0 1 N N N 47.110 84.758 140.312 -0.583 -4.817 1.949 O2 PLX 32 PLX C5 C5 C 0 1 N N N 50.805 88.408 142.165 -1.011 -3.376 -3.131 C5 PLX 33 PLX O8 O8 O 0 1 N N N 51.138 88.859 143.479 -1.828 -2.608 -2.245 O8 PLX 34 PLX C24 C24 C 0 1 N N S 50.190 89.781 144.064 -3.052 -2.155 -2.829 C24 PLX 35 PLX O9 O9 O 0 1 N N N 49.444 90.518 143.086 -2.764 -1.226 -3.876 O9 PLX 36 PLX C25 C25 C 0 1 N N N 50.920 90.756 144.997 -3.904 -1.470 -1.759 C25 PLX 37 PLX C26 C26 C 0 1 N N N 49.970 91.293 146.063 -5.250 -1.063 -2.362 C26 PLX 38 PLX C27 C27 C 0 1 N N N 50.698 91.905 147.254 -6.055 -0.273 -1.328 C27 PLX 39 PLX C28 C28 C 0 1 N N N 49.891 91.658 148.524 -7.347 0.237 -1.969 C28 PLX 40 PLX C29 C29 C 0 1 N N N 50.711 91.875 149.787 -8.151 1.027 -0.935 C29 PLX 41 PLX C30 C30 C 0 1 N N N 51.260 90.561 150.361 -9.443 1.538 -1.576 C30 PLX 42 PLX C31 C31 C 0 1 N N N 51.614 90.677 151.849 -10.248 2.328 -0.542 C31 PLX 43 PLX C32 C32 C 0 1 N N N 53.033 91.218 152.074 -11.540 2.839 -1.183 C32 PLX 44 PLX C33 C33 C 0 1 N N N 53.001 92.595 152.751 -12.345 3.629 -0.149 C33 PLX 45 PLX C34 C34 C 0 1 N N N 53.824 93.633 151.974 -13.637 4.139 -0.790 C34 PLX 46 PLX C35 C35 C 0 1 N N N 54.451 94.671 152.908 -14.442 4.929 0.244 C35 PLX 47 PLX C36 C36 C 0 1 N N N 55.943 94.399 153.129 -15.733 5.440 -0.397 C36 PLX 48 PLX C37 C37 C 0 1 N N N 56.263 94.182 154.610 -16.538 6.230 0.637 C37 PLX 49 PLX C38 C38 C 0 1 N N N 56.910 95.427 155.227 -17.830 6.741 -0.004 C38 PLX 50 PLX C39 C39 C 0 1 N N N 57.424 95.156 156.637 -18.635 7.531 1.030 C39 PLX 51 PLX O3 O3 O 0 1 N N N 48.732 85.309 138.561 -2.687 -5.657 0.838 O3 PLX 52 PLX H231 H231 H 0 0 N N N 60.076 79.859 151.919 21.132 6.758 0.563 H231 PLX 53 PLX H232 H232 H 0 0 N N N 60.919 78.304 151.608 21.066 6.306 2.283 H232 PLX 54 PLX H233 H233 H 0 0 N N N 59.233 78.542 151.037 22.429 5.766 1.273 H233 PLX 55 PLX H221 H221 H 0 0 N N N 59.437 77.118 153.119 20.881 4.374 -0.073 H221 PLX 56 PLX H222 H222 H 0 0 N N N 60.068 78.594 153.972 20.814 3.922 1.648 H222 PLX 57 PLX H211 H211 H 0 0 N N N 57.889 78.871 154.525 18.793 5.328 1.939 H211 PLX 58 PLX H212 H212 H 0 0 N N N 57.801 79.584 152.855 18.859 5.780 0.219 H212 PLX 59 PLX H201 H201 H 0 0 N N N 57.389 76.983 152.256 18.607 3.397 -0.417 H201 PLX 60 PLX H202 H202 H 0 0 N N N 56.698 77.025 153.929 18.541 2.945 1.304 H202 PLX 61 PLX H191 H191 H 0 0 N N N 55.223 78.868 153.310 16.519 4.351 1.595 H191 PLX 62 PLX H192 H192 H 0 0 N N N 55.956 78.907 151.647 16.586 4.803 -0.125 H192 PLX 63 PLX H181 H181 H 0 0 N N N 54.867 77.018 150.964 16.333 2.419 -0.761 H181 PLX 64 PLX H182 H182 H 0 0 N N N 54.775 76.344 152.658 16.267 1.967 0.960 H182 PLX 65 PLX H171 H171 H 0 0 N N N 52.592 76.865 152.447 14.246 3.374 1.252 H171 PLX 66 PLX H172 H172 H 0 0 N N N 53.200 78.526 152.896 14.312 3.825 -0.469 H172 PLX 67 PLX H161 H161 H 0 0 N N N 53.287 77.924 150.012 14.060 1.442 -1.105 H161 PLX 68 PLX H162 H162 H 0 0 N N N 51.621 77.955 150.742 13.994 0.990 0.616 H162 PLX 69 PLX H151 H151 H 0 0 N N N 51.663 80.177 150.608 11.972 2.396 0.908 H151 PLX 70 PLX H152 H152 H 0 0 N N N 53.018 80.166 151.816 12.038 2.848 -0.813 H152 PLX 71 PLX H141 H141 H 0 0 N N N 54.610 80.578 150.243 11.786 0.464 -1.449 H141 PLX 72 PLX H142 H142 H 0 0 N N N 53.739 79.616 148.970 11.720 0.013 0.272 H142 PLX 73 PLX H131 H131 H 0 0 N N N 52.430 82.149 149.844 9.699 1.419 0.564 H131 PLX 74 PLX H132 H132 H 0 0 N N N 53.976 82.310 148.908 9.765 1.870 -1.157 H132 PLX 75 PLX H121 H121 H 0 0 N N N 53.095 81.341 147.011 9.513 -0.513 -1.793 H121 PLX 76 PLX H122 H122 H 0 0 N N N 51.821 80.440 147.949 9.447 -0.965 -0.072 H122 PLX 77 PLX H111 H111 H 0 0 N N N 50.970 82.903 148.458 7.425 0.441 0.220 H111 PLX 78 PLX H112 H112 H 0 0 N N N 51.840 83.251 146.906 7.491 0.893 -1.501 H112 PLX 79 PLX H101 H101 H 0 0 N N N 50.065 80.853 146.937 7.239 -1.490 -2.136 H101 PLX 80 PLX H102 H102 H 0 0 N N N 49.264 82.492 147.017 7.173 -1.942 -0.416 H102 PLX 81 PLX H91 H91 H 0 1 N N N 51.358 82.417 144.991 5.152 -0.536 -0.124 H91 PLX 82 PLX H92 H92 H 0 1 N N N 50.118 81.134 144.714 5.218 -0.084 -1.845 H92 PLX 83 PLX H81 H81 H 0 1 N N N 48.492 82.633 144.226 4.966 -2.468 -2.480 H81 PLX 84 PLX H82 H82 H 0 1 N N N 49.046 83.787 145.508 4.900 -2.920 -0.760 H82 PLX 85 PLX H71 H71 H 0 1 N N N 50.971 83.552 143.313 2.878 -1.513 -0.468 H71 PLX 86 PLX H72 H72 H 0 1 N N N 49.317 84.104 142.763 2.944 -1.062 -2.189 H72 PLX 87 PLX H6 H6 H 0 1 N N N 49.782 85.599 145.048 2.756 -3.495 -2.785 H6 PLX 88 PLX HO7 HO7 H 0 1 N N N 52.214 85.682 143.602 2.310 -3.831 0.064 HO7 PLX 89 PLX H4 H4 H 0 1 N N N 51.626 86.410 142.250 0.794 -4.547 -3.029 H4 PLX 90 PLX H31 H31 H 0 1 N N N 50.506 87.168 140.001 -0.819 -5.596 -1.506 H31 PLX 91 PLX H32 H32 H 0 1 N N N 50.285 85.466 140.583 0.597 -5.043 -0.581 H32 PLX 92 PLX H21 H21 H 0 1 N N N 48.356 87.704 138.017 -3.729 -4.166 3.130 H21 PLX 93 PLX H22 H22 H 0 1 N N N 46.717 87.773 137.267 -2.273 -3.398 3.807 H22 PLX 94 PLX H11 H11 H 0 1 N N N 46.887 89.320 139.750 -3.249 -1.155 3.238 H11 PLX 95 PLX H12 H12 H 0 1 N N N 48.072 89.866 138.467 -4.734 -1.975 2.701 H12 PLX 96 PLX H1C1 H1C1 H 0 0 N N N 45.914 90.674 135.947 -2.655 -1.103 5.516 H1C1 PLX 97 PLX H1C2 H1C2 H 0 0 N N N 46.810 89.144 136.233 -3.566 -2.058 6.710 H1C2 PLX 98 PLX H1C3 H1C3 H 0 0 N N N 45.018 89.174 136.362 -2.561 -2.881 5.493 H1C3 PLX 99 PLX H1B1 H1B1 H 0 0 N N N 44.903 89.732 139.711 -6.088 -0.960 4.339 H1B1 PLX 100 PLX H1B2 H1B2 H 0 0 N N N 44.055 90.614 138.396 -5.591 -0.956 6.048 H1B2 PLX 101 PLX H1B3 H1B3 H 0 0 N N N 44.359 88.850 138.244 -4.680 -0.001 4.853 H1B3 PLX 102 PLX H1A1 H1A1 H 0 0 N N N 46.404 91.801 139.141 -4.433 -4.170 4.904 H1A1 PLX 103 PLX H1A2 H1A2 H 0 0 N N N 47.285 91.741 137.577 -5.554 -3.303 5.982 H1A2 PLX 104 PLX H1A3 H1A3 H 0 0 N N N 45.522 92.086 137.603 -5.897 -3.406 4.238 H1A3 PLX 105 PLX H51 H51 H 0 1 N N N 51.608 88.703 141.474 -0.676 -2.745 -3.954 H51 PLX 106 PLX H52 H52 H 0 1 N N N 49.848 88.864 141.872 -1.589 -4.212 -3.526 H52 PLX 107 PLX H24 H24 H 0 1 N N N 49.467 89.175 144.630 -3.596 -3.006 -3.237 H24 PLX 108 PLX HO9 HO9 H 0 1 N N N 48.567 90.681 143.413 -2.280 -0.442 -3.584 HO9 PLX 109 PLX H251 H251 H 0 0 N N N 51.751 90.229 145.488 -4.070 -2.158 -0.930 H251 PLX 110 PLX H252 H252 H 0 0 N N N 51.299 91.600 144.402 -3.386 -0.582 -1.395 H252 PLX 111 PLX H261 H261 H 0 0 N N N 49.341 92.071 145.605 -5.081 -0.443 -3.242 H261 PLX 112 PLX H262 H262 H 0 0 N N N 49.378 90.445 146.437 -5.804 -1.957 -2.648 H262 PLX 113 PLX H271 H271 H 0 0 N N N 51.691 91.442 147.354 -6.298 -0.920 -0.486 H271 PLX 114 PLX H272 H272 H 0 0 N N N 50.813 92.988 147.097 -5.464 0.573 -0.977 H272 PLX 115 PLX H281 H281 H 0 0 N N N 49.040 92.355 148.537 -7.103 0.885 -2.812 H281 PLX 116 PLX H282 H282 H 0 0 N N N 49.561 90.609 148.514 -7.937 -0.609 -2.320 H282 PLX 117 PLX H291 H291 H 0 0 N N N 51.560 92.531 149.544 -8.395 0.380 -0.093 H291 PLX 118 PLX H292 H292 H 0 0 N N N 50.051 92.324 150.544 -7.561 1.874 -0.584 H292 PLX 119 PLX H301 H301 H 0 0 N N N 50.493 89.781 150.244 -9.200 2.185 -2.419 H301 PLX 120 PLX H302 H302 H 0 0 N N N 52.181 90.312 149.813 -10.034 0.692 -1.927 H302 PLX 121 PLX H311 H311 H 0 0 N N N 50.899 91.364 152.325 -10.492 1.681 0.300 H311 PLX 122 PLX H312 H312 H 0 0 N N N 51.565 89.669 152.286 -9.657 3.174 -0.191 H312 PLX 123 PLX H321 H321 H 0 0 N N N 53.584 90.517 152.718 -11.297 3.486 -2.026 H321 PLX 124 PLX H322 H322 H 0 0 N N N 53.527 91.321 151.096 -12.131 1.992 -1.534 H322 PLX 125 PLX H331 H331 H 0 0 N N N 51.957 92.939 152.801 -12.588 2.981 0.693 H331 PLX 126 PLX H332 H332 H 0 0 N N N 53.438 92.493 153.755 -11.754 4.475 0.202 H332 PLX 127 PLX H341 H341 H 0 0 N N N 54.628 93.113 151.433 -13.393 4.787 -1.633 H341 PLX 128 PLX H342 H342 H 0 0 N N N 53.151 94.157 151.279 -14.228 3.293 -1.141 H342 PLX 129 PLX H351 H351 H 0 0 N N N 54.335 95.668 152.458 -14.685 4.282 1.086 H351 PLX 130 PLX H352 H352 H 0 0 N N N 53.941 94.614 153.881 -13.851 5.776 0.595 H352 PLX 131 PLX H361 H361 H 0 0 N N N 56.224 93.494 152.570 -15.490 6.087 -1.240 H361 PLX 132 PLX H362 H362 H 0 0 N N N 56.509 95.275 152.778 -16.324 4.594 -0.748 H362 PLX 133 PLX H371 H371 H 0 0 N N N 55.329 93.963 155.148 -16.782 5.583 1.479 H371 PLX 134 PLX H372 H372 H 0 0 N N N 56.970 93.343 154.695 -15.948 7.076 0.988 H372 PLX 135 PLX H381 H381 H 0 0 N N N 57.757 95.735 154.596 -17.587 7.388 -0.847 H381 PLX 136 PLX H382 H382 H 0 0 N N N 56.148 96.218 155.285 -18.421 5.894 -0.355 H382 PLX 137 PLX H391 H391 H 0 0 N N N 58.522 95.091 156.621 -18.044 8.377 1.381 H391 PLX 138 PLX H392 H392 H 0 0 N N N 57.115 95.975 157.303 -19.555 7.895 0.573 H392 PLX 139 PLX H393 H393 H 0 0 N N N 57.006 94.207 157.003 -18.878 6.884 1.872 H393 PLX 140 PLX HO3 HO3 H 0 1 N N N 48.227 85.187 137.766 -3.444 -5.460 0.270 HO3 PLX 141 # 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 PLX C23 C22 SING N N 1 PLX C23 H231 SING N N 2 PLX C23 H232 SING N N 3 PLX C23 H233 SING N N 4 PLX C22 C21 SING N N 5 PLX C22 H221 SING N N 6 PLX C22 H222 SING N N 7 PLX C21 C20 SING N N 8 PLX C21 H211 SING N N 9 PLX C21 H212 SING N N 10 PLX C20 C19 SING N N 11 PLX C20 H201 SING N N 12 PLX C20 H202 SING N N 13 PLX C19 C18 SING N N 14 PLX C19 H191 SING N N 15 PLX C19 H192 SING N N 16 PLX C18 C17 SING N N 17 PLX C18 H181 SING N N 18 PLX C18 H182 SING N N 19 PLX C17 C16 SING N N 20 PLX C17 H171 SING N N 21 PLX C17 H172 SING N N 22 PLX C16 C15 SING N N 23 PLX C16 H161 SING N N 24 PLX C16 H162 SING N N 25 PLX C15 C14 SING N N 26 PLX C15 H151 SING N N 27 PLX C15 H152 SING N N 28 PLX C14 C13 SING N N 29 PLX C14 H141 SING N N 30 PLX C14 H142 SING N N 31 PLX C13 C12 SING N N 32 PLX C13 H131 SING N N 33 PLX C13 H132 SING N N 34 PLX C12 C11 SING N N 35 PLX C12 H121 SING N N 36 PLX C12 H122 SING N N 37 PLX C11 C10 SING N N 38 PLX C11 H111 SING N N 39 PLX C11 H112 SING N N 40 PLX C10 C9 SING N N 41 PLX C10 H101 SING N N 42 PLX C10 H102 SING N N 43 PLX C9 C8 SING N N 44 PLX C9 H91 SING N N 45 PLX C9 H92 SING N N 46 PLX C8 C7 SING N N 47 PLX C8 H81 SING N N 48 PLX C8 H82 SING N N 49 PLX C7 C6 SING N N 50 PLX C7 H71 SING N N 51 PLX C7 H72 SING N N 52 PLX C6 O7 SING N N 53 PLX C6 O6 SING N N 54 PLX C6 H6 SING N N 55 PLX O7 HO7 SING N N 56 PLX O6 C4 SING N N 57 PLX C4 C3 SING N N 58 PLX C4 C5 SING N N 59 PLX C4 H4 SING N N 60 PLX C3 O4 SING N N 61 PLX C3 H31 SING N N 62 PLX C3 H32 SING N N 63 PLX O4 P1 SING N N 64 PLX P1 O1 SING N N 65 PLX P1 O2 DOUB N N 66 PLX P1 O3 SING N N 67 PLX O1 C2 SING N N 68 PLX C2 C1 SING N N 69 PLX C2 H21 SING N N 70 PLX C2 H22 SING N N 71 PLX C1 N1 SING N N 72 PLX C1 H11 SING N N 73 PLX C1 H12 SING N N 74 PLX N1 C1C SING N N 75 PLX N1 C1B SING N N 76 PLX N1 C1A SING N N 77 PLX C1C H1C1 SING N N 78 PLX C1C H1C2 SING N N 79 PLX C1C H1C3 SING N N 80 PLX C1B H1B1 SING N N 81 PLX C1B H1B2 SING N N 82 PLX C1B H1B3 SING N N 83 PLX C1A H1A1 SING N N 84 PLX C1A H1A2 SING N N 85 PLX C1A H1A3 SING N N 86 PLX C5 O8 SING N N 87 PLX C5 H51 SING N N 88 PLX C5 H52 SING N N 89 PLX O8 C24 SING N N 90 PLX C24 O9 SING N N 91 PLX C24 C25 SING N N 92 PLX C24 H24 SING N N 93 PLX O9 HO9 SING N N 94 PLX C25 C26 SING N N 95 PLX C25 H251 SING N N 96 PLX C25 H252 SING N N 97 PLX C26 C27 SING N N 98 PLX C26 H261 SING N N 99 PLX C26 H262 SING N N 100 PLX C27 C28 SING N N 101 PLX C27 H271 SING N N 102 PLX C27 H272 SING N N 103 PLX C28 C29 SING N N 104 PLX C28 H281 SING N N 105 PLX C28 H282 SING N N 106 PLX C29 C30 SING N N 107 PLX C29 H291 SING N N 108 PLX C29 H292 SING N N 109 PLX C30 C31 SING N N 110 PLX C30 H301 SING N N 111 PLX C30 H302 SING N N 112 PLX C31 C32 SING N N 113 PLX C31 H311 SING N N 114 PLX C31 H312 SING N N 115 PLX C32 C33 SING N N 116 PLX C32 H321 SING N N 117 PLX C32 H322 SING N N 118 PLX C33 C34 SING N N 119 PLX C33 H331 SING N N 120 PLX C33 H332 SING N N 121 PLX C34 C35 SING N N 122 PLX C34 H341 SING N N 123 PLX C34 H342 SING N N 124 PLX C35 C36 SING N N 125 PLX C35 H351 SING N N 126 PLX C35 H352 SING N N 127 PLX C36 C37 SING N N 128 PLX C36 H361 SING N N 129 PLX C36 H362 SING N N 130 PLX C37 C38 SING N N 131 PLX C37 H371 SING N N 132 PLX C37 H372 SING N N 133 PLX C38 C39 SING N N 134 PLX C38 H381 SING N N 135 PLX C38 H382 SING N N 136 PLX C39 H391 SING N N 137 PLX C39 H392 SING N N 138 PLX C39 H393 SING N N 139 PLX O3 HO3 SING N N 140 # 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 PLX SMILES ACDLabs 10.04 "O=P(OCC(OC(O)CCCCCCCCCCCCCCCCC)COC(O)CCCCCCCCCCCCCCC)(OCC[N+](C)(C)C)O" PLX SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCCCCCCCCCC[C@@H](O)O[C@H](CO[C@H](O)CCCCCCCCCCCCCCC)CO[P@@](O)(=O)OCC[N+](C)(C)C" PLX SMILES CACTVS 3.341 "CCCCCCCCCCCCCCCCC[CH](O)O[CH](CO[CH](O)CCCCCCCCCCCCCCC)CO[P](O)(=O)OCC[N+](C)(C)C" PLX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCCCCC[C@@H](O)O[C@H](CO[C@@H](CCCCCCCCCCCCCCC)O)CO[P@](=O)(O)OCC[N+](C)(C)C" PLX SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCCCCCC(O)OC(COC(CCCCCCCCCCCCCCC)O)COP(=O)(O)OCC[N+](C)(C)C" PLX InChI InChI 1.03 "InChI=1S/C42H88NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h40-42,44-45H,6-39H2,1-5H3/p+1/t40-,41+,42+/m1/s1" PLX InChIKey InChI 1.03 YVNJQRQLQPWVSQ-IWSHAHEXSA-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 PLX "SYSTEMATIC NAME" ACDLabs 10.04 "(4R,7R,9S)-4,9-dihydroxy-7-({[(1S)-1-hydroxyhexadecyl]oxy}methyl)-N,N,N-trimethyl-3,5,8-trioxa-4-phosphahexacosan-1-aminium 4-oxide" PLX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[hydroxy-[(2R)-3-[(1S)-1-hydroxyhexadecoxy]-2-[(1S)-1-hydroxyoctadecoxy]propoxy]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 PLX "Create component" 2005-10-18 RCSB PLX "Modify descriptor" 2011-06-04 RCSB #