data_Q5S # _chem_comp.id Q5S _chem_comp.name "2-(acetylamino)-2-deoxy-1-O-[(S)-hydroxy{[(S)-hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]oxy}phosphoryl]oxy}phosphoryl]-alpha-D-glucopyranose" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C48 H81 N O12 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-24 _chem_comp.pdbx_modified_date 2020-01-24 _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 926.104 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q5S _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 6UEX _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 Q5S C10 C1 C 0 1 N N N 53.712 16.769 60.171 14.028 1.124 0.871 C10 Q5S 1 Q5S C01 C2 C 0 1 N N N 53.875 21.843 56.612 18.580 0.445 -3.111 C01 Q5S 2 Q5S C02 C3 C 0 1 N N N 54.000 22.231 58.076 17.573 1.282 -2.364 C02 Q5S 3 Q5S C03 C4 C 0 1 N N N 53.158 23.370 58.622 16.198 1.500 -2.941 C03 Q5S 4 Q5S C04 C5 C 0 1 N N N 54.810 21.602 58.909 17.894 1.820 -1.214 C04 Q5S 5 Q5S C05 C6 C 0 1 N N N 55.711 20.422 58.516 16.854 2.560 -0.413 C05 Q5S 6 Q5S C06 C7 C 0 1 N N N 55.134 19.072 58.961 16.731 1.926 0.974 C06 Q5S 7 Q5S C07 C8 C 0 1 N N N 55.260 18.723 60.470 15.691 2.667 1.775 C07 Q5S 8 Q5S C08 C9 C 0 1 N N N 56.122 19.556 61.411 16.080 3.885 2.570 C08 Q5S 9 Q5S C09 C10 C 0 1 N N N 54.632 17.682 60.997 14.449 2.251 1.779 C09 Q5S 10 Q5S C11 C11 C 0 1 N N N 54.365 15.501 59.617 13.519 -0.047 1.713 C11 Q5S 11 Q5S C12 C12 C 0 1 N N N 53.343 14.445 59.198 13.099 -1.174 0.805 C12 Q5S 12 Q5S C13 C13 C 0 1 N N N 53.002 13.302 60.148 14.121 -2.162 0.307 C13 Q5S 13 Q5S C14 C14 C 0 1 N N N 52.748 14.503 58.007 11.844 -1.294 0.448 C14 Q5S 14 Q5S C15 C15 C 0 1 N N N 53.066 15.641 57.021 10.847 -0.229 0.828 C15 Q5S 15 Q5S C16 C16 C 0 1 N N N 52.201 15.621 55.751 10.157 0.296 -0.432 C16 Q5S 16 Q5S C17 C17 C 0 1 N N N 52.075 17.009 55.126 9.160 1.361 -0.053 C17 Q5S 17 Q5S C18 C18 C 0 1 N N N 51.029 17.988 55.663 9.611 2.789 0.114 C18 Q5S 18 Q5S C19 C19 C 0 1 N N N 52.873 17.385 54.114 7.902 1.045 0.132 C19 Q5S 19 Q5S C20 C20 C 0 1 N N N 53.939 16.426 53.549 7.473 -0.399 0.087 C20 Q5S 20 Q5S C21 C21 C 0 1 N N N 54.656 16.986 52.277 6.710 -0.744 1.367 C21 Q5S 21 Q5S C22 C22 C 0 1 N N N 55.582 15.909 51.679 6.281 -2.188 1.321 C22 Q5S 22 Q5S C23 C23 C 0 1 N N N 55.212 14.456 51.847 7.216 -3.268 1.802 C23 Q5S 23 Q5S C24 C24 C 0 1 N N N 56.720 16.207 51.034 5.095 -2.505 0.864 C24 Q5S 24 Q5S C25 C25 C 0 1 N N N 57.177 17.646 50.820 4.217 -1.446 0.248 C25 Q5S 25 Q5S C26 C26 C 0 1 N N N 57.347 17.906 49.300 3.762 -1.905 -1.139 C26 Q5S 26 Q5S C27 C27 C 0 1 N N N 55.951 18.061 48.665 2.884 -0.847 -1.755 C27 Q5S 27 Q5S C28 C28 C 0 1 N N N 55.207 19.381 48.854 3.503 0.287 -2.532 C28 Q5S 28 Q5S C29 C29 C 0 1 N N N 55.362 17.058 47.975 1.583 -0.912 -1.615 C29 Q5S 29 Q5S C30 C30 C 0 1 N N N 56.011 15.674 47.734 0.972 -1.961 -0.723 C30 Q5S 30 Q5S C31 C31 C 0 1 N N N 55.184 14.919 46.638 0.120 -1.283 0.352 C31 Q5S 31 Q5S C32 C32 C 0 1 N N N 55.299 13.373 46.687 -0.491 -2.332 1.245 C32 Q5S 32 Q5S C33 C33 C 0 1 N N N 54.464 12.588 47.686 0.278 -2.851 2.432 C33 Q5S 33 Q5S C34 C34 C 0 1 N N N 56.145 12.748 45.833 -1.690 -2.794 0.988 C34 Q5S 34 Q5S C35 C35 C 0 1 N N N 56.948 13.651 44.853 -2.399 -2.385 -0.277 C35 Q5S 35 Q5S C36 C36 C 0 1 N N N 58.147 12.946 44.179 -2.844 -3.635 -1.039 C36 Q5S 36 Q5S C37 C37 C 0 1 N N N 58.736 13.838 43.071 -3.554 -3.227 -2.304 C37 Q5S 37 Q5S C38 C38 C 0 1 N N N 59.102 15.299 43.364 -2.762 -2.942 -3.554 C38 Q5S 38 Q5S C39 C39 C 0 1 N N N 58.933 13.334 41.843 -4.859 -3.119 -2.317 C39 Q5S 39 Q5S C40 C40 C 0 1 N N N 58.568 11.867 41.543 -5.641 -3.274 -1.038 C40 Q5S 40 Q5S C50 C41 C 0 1 N N R 61.492 12.989 35.537 -11.506 1.792 0.826 C50 Q5S 41 Q5S C52 C42 C 0 1 N N R 62.237 11.141 34.166 -10.563 3.739 -0.209 C52 Q5S 42 Q5S C53 C43 C 0 1 N N N 63.350 10.704 33.227 -9.998 5.126 0.105 C53 Q5S 43 Q5S C55 C44 C 0 1 N N S 60.910 11.141 33.405 -11.760 3.876 -1.153 C55 Q5S 44 Q5S C57 C45 C 0 1 N N R 59.814 11.794 34.149 -12.356 2.489 -1.415 C57 Q5S 45 Q5S C59 C46 C 0 1 N N R 60.186 13.085 34.755 -12.741 1.851 -0.077 C59 Q5S 46 Q5S C61 C47 C 0 1 N N N 58.819 14.761 35.723 -14.086 -0.073 0.578 C61 Q5S 47 Q5S C62 C48 C 0 1 N N N 57.717 15.240 36.691 -14.602 -1.468 0.340 C62 Q5S 48 Q5S N60 N1 N 0 1 N N N 59.140 13.546 35.673 -13.243 0.494 -0.308 N60 Q5S 49 Q5S O41 O1 O 0 1 N N N 57.892 11.883 40.286 -6.646 -2.261 -0.969 O41 Q5S 50 Q5S O43 O2 O 0 1 N N N 59.523 10.312 38.971 -8.624 -3.420 0.318 O43 Q5S 51 Q5S O44 O3 O 0 1 N N N 57.948 11.704 37.660 -6.908 -2.022 1.530 O44 Q5S 52 Q5S O45 O4 O 0 1 N N N 59.949 12.828 38.847 -8.570 -0.803 0.074 O45 Q5S 53 Q5S O47 O5 O 0 1 N N N 62.223 13.848 38.222 -10.163 -0.759 2.032 O47 Q5S 54 Q5S O48 O6 O 0 1 N N N 62.167 11.494 38.968 -8.474 1.110 1.875 O48 Q5S 55 Q5S O49 O7 O 0 1 N N N 61.276 12.073 36.590 -10.512 0.963 0.220 O49 Q5S 56 Q5S O51 O8 O 0 1 N N N 62.573 12.453 34.718 -10.984 3.110 1.003 O51 Q5S 57 Q5S O54 O9 O 0 1 N N N 63.972 11.872 32.771 -8.813 4.991 0.892 O54 Q5S 58 Q5S O56 O10 O 0 1 N N N 60.570 9.815 33.088 -11.330 4.452 -2.389 O56 Q5S 59 Q5S O58 O11 O 0 1 N N N 58.720 11.974 33.284 -13.518 2.615 -2.237 O58 Q5S 60 Q5S O63 O12 O 0 1 N N N 59.458 15.685 34.897 -14.428 0.540 1.567 O63 Q5S 61 Q5S P42 P1 P 0 1 N N N 58.796 11.631 38.903 -7.670 -2.124 0.266 P42 Q5S 62 Q5S P46 P2 P 0 1 N N N 61.445 12.558 38.170 -9.445 0.109 1.071 P46 Q5S 63 Q5S H1 H1 H 0 1 N N N 53.331 17.353 59.320 13.233 1.468 0.210 H1 Q5S 64 Q5S H2 H2 H 0 1 N N N 52.872 16.465 60.813 14.881 0.800 0.275 H2 Q5S 65 Q5S H3 H3 H 0 1 N N N 54.554 21.005 56.395 18.136 0.085 -4.039 H3 Q5S 66 Q5S H4 H4 H 0 1 N N N 52.839 21.540 56.400 19.458 1.049 -3.338 H4 Q5S 67 Q5S H5 H5 H 0 1 N N N 54.141 22.704 55.981 18.873 -0.406 -2.496 H5 Q5S 68 Q5S H6 H6 H 0 1 N N N 53.378 23.509 59.691 16.098 0.931 -3.866 H6 Q5S 69 Q5S H7 H7 H 0 1 N N N 53.394 24.295 58.075 15.447 1.166 -2.226 H7 Q5S 70 Q5S H8 H8 H 0 1 N N N 52.092 23.131 58.495 16.056 2.560 -3.150 H8 Q5S 71 Q5S H9 H9 H 0 1 N N N 54.841 21.940 59.934 18.903 1.732 -0.839 H9 Q5S 72 Q5S H10 H10 H 0 1 N N N 55.825 20.414 57.422 17.151 3.604 -0.309 H10 Q5S 73 Q5S H11 H11 H 0 1 N N N 56.696 20.558 58.987 15.894 2.505 -0.925 H11 Q5S 74 Q5S H12 H12 H 0 1 N N N 54.064 19.066 58.706 16.434 0.882 0.870 H12 Q5S 75 Q5S H13 H13 H 0 1 N N N 55.651 18.285 58.392 17.691 1.981 1.486 H13 Q5S 76 Q5S H14 H14 H 0 1 N N N 56.069 19.136 62.426 15.972 4.775 1.949 H14 Q5S 77 Q5S H15 H15 H 0 1 N N N 57.165 19.541 61.062 15.434 3.971 3.444 H15 Q5S 78 Q5S H16 H16 H 0 1 N N N 55.755 20.593 61.423 17.117 3.792 2.894 H16 Q5S 79 Q5S H17 H17 H 0 1 N N N 54.772 17.467 62.046 13.726 2.715 2.434 H17 Q5S 80 Q5S H18 H18 H 0 1 N N N 55.016 15.072 60.394 14.314 -0.391 2.375 H18 Q5S 81 Q5S H19 H19 H 0 1 N N N 54.971 15.772 58.740 12.666 0.277 2.309 H19 Q5S 82 Q5S H20 H20 H 0 1 N N N 53.581 13.411 61.077 14.191 -2.996 1.007 H20 Q5S 83 Q5S H21 H21 H 0 1 N N N 51.927 13.327 60.381 13.820 -2.535 -0.672 H21 Q5S 84 Q5S H22 H22 H 0 1 N N N 53.251 12.342 59.671 15.091 -1.672 0.227 H22 Q5S 85 Q5S H23 H23 H 0 1 N N N 52.034 13.742 57.730 11.523 -2.156 -0.118 H23 Q5S 86 Q5S H24 H24 H 0 1 N N N 54.122 15.557 56.723 10.102 -0.652 1.502 H24 Q5S 87 Q5S H25 H25 H 0 1 N N N 52.905 16.600 57.535 11.364 0.591 1.327 H25 Q5S 88 Q5S H26 H26 H 0 1 N N N 51.197 15.255 56.011 10.902 0.719 -1.106 H26 Q5S 89 Q5S H27 H27 H 0 1 N N N 52.661 14.941 55.018 9.640 -0.524 -0.931 H27 Q5S 90 Q5S H28 H28 H 0 1 N N N 50.470 17.515 56.484 9.529 3.310 -0.840 H28 Q5S 91 Q5S H29 H29 H 0 1 N N N 51.531 18.893 56.035 8.982 3.285 0.854 H29 Q5S 92 Q5S H30 H30 H 0 1 N N N 50.333 18.260 54.856 10.648 2.806 0.450 H30 Q5S 93 Q5S H31 H31 H 0 1 N N N 52.767 18.373 53.690 7.173 1.820 0.317 H31 Q5S 94 Q5S H32 H32 H 0 1 N N N 53.451 15.476 53.286 6.827 -0.559 -0.776 H32 Q5S 95 Q5S H33 H33 H 0 1 N N N 54.696 16.246 54.327 8.354 -1.037 0.005 H33 Q5S 96 Q5S H34 H34 H 0 1 N N N 55.253 17.868 52.553 7.356 -0.584 2.230 H34 Q5S 97 Q5S H35 H35 H 0 1 N N N 53.901 17.274 51.530 5.830 -0.106 1.448 H35 Q5S 98 Q5S H36 H36 H 0 1 N N N 54.260 14.380 52.392 7.054 -3.442 2.865 H36 Q5S 99 Q5S H37 H37 H 0 1 N N N 55.106 13.988 50.857 7.024 -4.187 1.249 H37 Q5S 100 Q5S H38 H38 H 0 1 N N N 56.001 13.940 52.414 8.247 -2.954 1.639 H38 Q5S 101 Q5S H39 H39 H 0 1 N N N 57.332 15.402 50.654 4.746 -3.525 0.929 H39 Q5S 102 Q5S H40 H40 H 0 1 N N N 58.138 17.807 51.331 3.345 -1.283 0.881 H40 Q5S 103 Q5S H41 H41 H 0 1 N N N 56.424 18.336 51.229 4.779 -0.517 0.157 H41 Q5S 104 Q5S H42 H42 H 0 1 N N N 57.872 17.058 48.836 4.634 -2.069 -1.772 H42 Q5S 105 Q5S H43 H43 H 0 1 N N N 57.928 18.827 49.145 3.200 -2.835 -1.047 H43 Q5S 106 Q5S H44 H44 H 0 1 N N N 55.832 20.075 49.435 3.588 0.004 -3.581 H44 Q5S 107 Q5S H45 H45 H 0 1 N N N 54.986 19.822 47.870 2.875 1.173 -2.444 H45 Q5S 108 Q5S H46 H46 H 0 1 N N N 54.266 19.197 49.393 4.494 0.502 -2.133 H46 Q5S 109 Q5S H47 H47 H 0 1 N N N 54.378 17.234 47.567 0.948 -0.213 -2.140 H47 Q5S 110 Q5S H48 H48 H 0 1 N N N 56.005 15.094 48.669 0.346 -2.625 -1.318 H48 Q5S 111 Q5S H49 H49 H 0 1 N N N 57.048 15.805 47.391 1.765 -2.539 -0.247 H49 Q5S 112 Q5S H50 H50 H 0 1 N N N 55.534 15.257 45.652 0.746 -0.619 0.947 H50 Q5S 113 Q5S H51 H51 H 0 1 N N N 54.125 15.188 46.763 -0.672 -0.705 -0.124 H51 Q5S 114 Q5S H52 H52 H 0 1 N N N 53.851 13.283 48.278 0.054 -2.239 3.306 H52 Q5S 115 Q5S H53 H53 H 0 1 N N N 53.808 11.889 47.146 -0.011 -3.884 2.629 H53 Q5S 116 Q5S H54 H54 H 0 1 N N N 55.129 12.024 48.356 1.346 -2.806 2.222 H54 Q5S 117 Q5S H55 H55 H 0 1 N N N 56.257 11.674 45.833 -2.170 -3.467 1.683 H55 Q5S 118 Q5S H56 H56 H 0 1 N N N 57.328 14.517 45.415 -3.273 -1.783 -0.026 H56 Q5S 119 Q5S H57 H57 H 0 1 N N N 56.264 13.998 44.064 -1.723 -1.801 -0.901 H57 Q5S 120 Q5S H58 H58 H 0 1 N N N 57.809 11.996 43.739 -1.971 -4.238 -1.290 H58 Q5S 121 Q5S H59 H59 H 0 1 N N N 58.922 12.746 44.934 -3.521 -4.219 -0.415 H59 Q5S 122 Q5S H60 H60 H 0 1 N N N 58.872 15.532 44.414 -2.649 -3.861 -4.130 H60 Q5S 123 Q5S H61 H61 H 0 1 N N N 60.176 15.452 43.181 -3.286 -2.198 -4.155 H61 Q5S 124 Q5S H62 H62 H 0 1 N N N 58.520 15.962 42.706 -1.778 -2.561 -3.281 H62 Q5S 125 Q5S H63 H63 H 0 1 N N N 59.348 13.957 41.064 -5.376 -2.920 -3.245 H63 Q5S 126 Q5S H64 H64 H 0 1 N N N 57.908 11.468 42.328 -6.114 -4.256 -1.018 H64 Q5S 127 Q5S H65 H65 H 0 1 N N N 59.477 11.251 41.481 -4.968 -3.177 -0.187 H65 Q5S 128 Q5S H66 H66 H 0 1 N N N 61.761 13.982 35.925 -11.784 1.378 1.795 H66 Q5S 129 Q5S H67 H67 H 0 1 N N N 62.166 10.411 34.986 -9.792 3.132 -0.684 H67 Q5S 130 Q5S H68 H68 H 0 1 N N N 62.932 10.141 32.379 -9.760 5.641 -0.826 H68 Q5S 131 Q5S H69 H69 H 0 1 N N N 64.074 10.074 33.764 -10.739 5.703 0.659 H69 Q5S 132 Q5S H70 H70 H 0 1 N N N 61.068 11.702 32.472 -12.514 4.516 -0.695 H70 Q5S 133 Q5S H71 H71 H 0 1 N N N 59.512 11.117 34.962 -11.618 1.864 -1.918 H71 Q5S 134 Q5S H72 H72 H 0 1 N N N 60.316 13.830 33.956 -13.515 2.450 0.403 H72 Q5S 135 Q5S H73 H73 H 0 1 N N N 57.581 16.326 36.584 -14.189 -1.855 -0.591 H73 Q5S 136 Q5S H74 H74 H 0 1 N N N 56.773 14.727 36.454 -14.302 -2.113 1.166 H74 Q5S 137 Q5S H75 H75 H 0 1 N N N 58.011 15.007 37.725 -15.690 -1.446 0.273 H75 Q5S 138 Q5S H76 H76 H 0 1 N N N 58.677 12.887 36.266 -12.969 0.004 -1.099 H76 Q5S 139 Q5S H77 H77 H 0 1 N N N 59.299 9.787 38.211 -9.155 -3.550 -0.480 H77 Q5S 140 Q5S H78 H78 H 0 1 N N N 62.962 11.860 39.337 -7.971 1.710 1.307 H78 Q5S 141 Q5S H79 H79 H 0 1 N N N 64.678 11.644 32.178 -8.401 5.833 1.129 H79 Q5S 142 Q5S H80 H80 H 0 1 N N N 61.284 9.410 32.610 -10.941 5.333 -2.298 H80 Q5S 143 Q5S H81 H81 H 0 1 N N N 58.009 12.394 33.754 -13.348 3.020 -3.099 H81 Q5S 144 # # 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 Q5S O54 C53 SING N N 1 Q5S O56 C55 SING N N 2 Q5S C53 C52 SING N N 3 Q5S O58 C57 SING N N 4 Q5S C55 C57 SING N N 5 Q5S C55 C52 SING N N 6 Q5S C57 C59 SING N N 7 Q5S C52 O51 SING N N 8 Q5S O51 C50 SING N N 9 Q5S C59 C50 SING N N 10 Q5S C59 N60 SING N N 11 Q5S O63 C61 DOUB N N 12 Q5S C50 O49 SING N N 13 Q5S N60 C61 SING N N 14 Q5S C61 C62 SING N N 15 Q5S O49 P46 SING N N 16 Q5S O44 P42 DOUB N N 17 Q5S P46 O47 DOUB N N 18 Q5S P46 O45 SING N N 19 Q5S P46 O48 SING N N 20 Q5S O45 P42 SING N N 21 Q5S P42 O43 SING N N 22 Q5S P42 O41 SING N N 23 Q5S O41 C40 SING N N 24 Q5S C40 C39 SING N N 25 Q5S C39 C37 DOUB N Z 26 Q5S C37 C38 SING N N 27 Q5S C37 C36 SING N N 28 Q5S C36 C35 SING N N 29 Q5S C35 C34 SING N N 30 Q5S C34 C32 DOUB N Z 31 Q5S C31 C32 SING N N 32 Q5S C31 C30 SING N N 33 Q5S C32 C33 SING N N 34 Q5S C30 C29 SING N N 35 Q5S C29 C27 DOUB N Z 36 Q5S C27 C28 SING N N 37 Q5S C27 C26 SING N N 38 Q5S C26 C25 SING N N 39 Q5S C25 C24 SING N N 40 Q5S C24 C22 DOUB N Z 41 Q5S C22 C23 SING N N 42 Q5S C22 C21 SING N N 43 Q5S C21 C20 SING N N 44 Q5S C20 C19 SING N N 45 Q5S C19 C17 DOUB N Z 46 Q5S C17 C18 SING N N 47 Q5S C17 C16 SING N N 48 Q5S C16 C15 SING N N 49 Q5S C01 C02 SING N N 50 Q5S C15 C14 SING N N 51 Q5S C14 C12 DOUB N Z 52 Q5S C02 C03 SING N N 53 Q5S C02 C04 DOUB N N 54 Q5S C05 C04 SING N N 55 Q5S C05 C06 SING N N 56 Q5S C06 C07 SING N N 57 Q5S C12 C11 SING N N 58 Q5S C12 C13 SING N N 59 Q5S C11 C10 SING N N 60 Q5S C10 C09 SING N N 61 Q5S C07 C09 DOUB N Z 62 Q5S C07 C08 SING N N 63 Q5S C10 H1 SING N N 64 Q5S C10 H2 SING N N 65 Q5S C01 H3 SING N N 66 Q5S C01 H4 SING N N 67 Q5S C01 H5 SING N N 68 Q5S C03 H6 SING N N 69 Q5S C03 H7 SING N N 70 Q5S C03 H8 SING N N 71 Q5S C04 H9 SING N N 72 Q5S C05 H10 SING N N 73 Q5S C05 H11 SING N N 74 Q5S C06 H12 SING N N 75 Q5S C06 H13 SING N N 76 Q5S C08 H14 SING N N 77 Q5S C08 H15 SING N N 78 Q5S C08 H16 SING N N 79 Q5S C09 H17 SING N N 80 Q5S C11 H18 SING N N 81 Q5S C11 H19 SING N N 82 Q5S C13 H20 SING N N 83 Q5S C13 H21 SING N N 84 Q5S C13 H22 SING N N 85 Q5S C14 H23 SING N N 86 Q5S C15 H24 SING N N 87 Q5S C15 H25 SING N N 88 Q5S C16 H26 SING N N 89 Q5S C16 H27 SING N N 90 Q5S C18 H28 SING N N 91 Q5S C18 H29 SING N N 92 Q5S C18 H30 SING N N 93 Q5S C19 H31 SING N N 94 Q5S C20 H32 SING N N 95 Q5S C20 H33 SING N N 96 Q5S C21 H34 SING N N 97 Q5S C21 H35 SING N N 98 Q5S C23 H36 SING N N 99 Q5S C23 H37 SING N N 100 Q5S C23 H38 SING N N 101 Q5S C24 H39 SING N N 102 Q5S C25 H40 SING N N 103 Q5S C25 H41 SING N N 104 Q5S C26 H42 SING N N 105 Q5S C26 H43 SING N N 106 Q5S C28 H44 SING N N 107 Q5S C28 H45 SING N N 108 Q5S C28 H46 SING N N 109 Q5S C29 H47 SING N N 110 Q5S C30 H48 SING N N 111 Q5S C30 H49 SING N N 112 Q5S C31 H50 SING N N 113 Q5S C31 H51 SING N N 114 Q5S C33 H52 SING N N 115 Q5S C33 H53 SING N N 116 Q5S C33 H54 SING N N 117 Q5S C34 H55 SING N N 118 Q5S C35 H56 SING N N 119 Q5S C35 H57 SING N N 120 Q5S C36 H58 SING N N 121 Q5S C36 H59 SING N N 122 Q5S C38 H60 SING N N 123 Q5S C38 H61 SING N N 124 Q5S C38 H62 SING N N 125 Q5S C39 H63 SING N N 126 Q5S C40 H64 SING N N 127 Q5S C40 H65 SING N N 128 Q5S C50 H66 SING N N 129 Q5S C52 H67 SING N N 130 Q5S C53 H68 SING N N 131 Q5S C53 H69 SING N N 132 Q5S C55 H70 SING N N 133 Q5S C57 H71 SING N N 134 Q5S C59 H72 SING N N 135 Q5S C62 H73 SING N N 136 Q5S C62 H74 SING N N 137 Q5S C62 H75 SING N N 138 Q5S N60 H76 SING N N 139 Q5S O43 H77 SING N N 140 Q5S O48 H78 SING N N 141 Q5S O54 H79 SING N N 142 Q5S O56 H80 SING N N 143 Q5S O58 H81 SING N N 144 # # 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 Q5S SMILES ACDLabs 12.01 "C(/C=C(\CC[C@H]=C(C)C)C)CC(C)=[C@H]CCC(C)=[C@H]CCC(C)=[C@H]CCC(C)=[C@H]CCC(C)=[C@H]CCC(C)=[C@H]COP(O)(=O)OP(=O)(O)OC1C(C(C(C(O1)CO)O)O)NC(C)=O" Q5S InChI InChI 1.03 "InChI=1S/C48H81NO12P2/c1-35(2)18-11-19-36(3)20-12-21-37(4)22-13-23-38(5)24-14-25-39(6)26-15-27-40(7)28-16-29-41(8)30-17-31-42(9)32-33-58-62(54,55)61-63(56,57)60-48-45(49-43(10)51)47(53)46(52)44(34-50)59-48/h18,20,22,24,26,28,30,32,44-48,50,52-53H,11-17,19,21,23,25,27,29,31,33-34H2,1-10H3,(H,49,51)(H,54,55)(H,56,57)/b36-20-,37-22-,38-24-,39-26-,40-28-,41-30-,42-32-/t44-,45-,46-,47-,48-/m1/s1" Q5S InChIKey InChI 1.03 UHEQUFGFBDQLSB-MUZKLJMZSA-N Q5S SMILES_CANONICAL CACTVS 3.385 "CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CO[P](O)(=O)O[P](O)(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O" Q5S SMILES CACTVS 3.385 "CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(=O)O[P](O)(=O)O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O" Q5S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=CCC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)C" Q5S SMILES "OpenEye OEToolkits" 2.0.7 "CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)OC1C(C(C(C(O1)CO)O)O)NC(=O)C)C)C)C)C)C)C)C)C" # # 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 Q5S "SYSTEMATIC NAME" ACDLabs 12.01 "2-(acetylamino)-2-deoxy-1-O-[(S)-hydroxy{[(S)-hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]oxy}phosphoryl]oxy}phosphoryl]-alpha-D-glucopyranose" Q5S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl] [[(2~{Z},6~{Z},10~{Z},14~{Z},18~{Z},22~{Z},26~{Z})-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenoxy]-oxidanyl-phosphoryl] hydrogen 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 Q5S "Create component" 2019-09-24 RCSB Q5S "Initial release" 2020-01-29 RCSB ##