data_SXN # _chem_comp.id SXN _chem_comp.name Salinixanthin _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C61 H92 O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(3'E)-2'-hydroxy-4-oxo-3',4'-didehydro-1',2'-dihydro-beta,psi-caroten-1'-yl 6-O-(13-methyltetradecanoyl)-alpha-L-idopyranoside" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-09-22 _chem_comp.pdbx_modified_date 2021-03-13 _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 969.378 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SXN _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 3DDL _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 SXN O37 O37 O 0 1 N N N 44.236 18.570 61.053 -8.869 0.508 -2.890 O37 SXN 1 SXN C22 C22 C 0 1 N N N 45.206 17.880 61.350 -9.036 0.887 -1.755 C22 SXN 2 SXN C23 C23 C 0 1 N N N 45.188 16.372 61.049 -9.740 0.000 -0.760 C23 SXN 3 SXN C24 C24 C 0 1 N N N 45.020 16.119 59.542 -10.137 -1.312 -1.438 C24 SXN 4 SXN C25 C25 C 0 1 N N N 44.283 14.798 59.305 -10.851 -2.213 -0.428 C25 SXN 5 SXN C26 C26 C 0 1 N N N 43.224 14.985 58.211 -11.248 -3.525 -1.106 C26 SXN 6 SXN C27 C27 C 0 1 N N N 43.482 14.031 57.051 -11.962 -4.426 -0.096 C27 SXN 7 SXN C28 C28 C 0 1 N N N 42.577 14.402 55.871 -12.359 -5.738 -0.774 C28 SXN 8 SXN C29 C29 C 0 1 N N N 43.289 14.099 54.549 -13.074 -6.639 0.236 C29 SXN 9 SXN C30 C30 C 0 1 N N N 42.275 14.073 53.396 -13.471 -7.951 -0.442 C30 SXN 10 SXN C31 C31 C 0 1 N N N 41.959 12.624 53.011 -14.185 -8.851 0.568 C31 SXN 11 SXN C32 C32 C 0 1 N N N 42.508 12.321 51.613 -14.582 -10.164 -0.110 C32 SXN 12 SXN C33 C33 C 0 1 N N N 41.720 11.166 50.991 -15.297 -11.064 0.900 C33 SXN 13 SXN C34 C34 C 0 1 N N N 42.675 10.191 50.301 -15.693 -12.377 0.222 C34 SXN 14 SXN C38 C38 C 0 1 N N N 42.688 8.873 51.065 -14.433 -13.144 -0.183 C38 SXN 15 SXN C35 C35 C 0 1 N N N 42.204 9.942 48.870 -16.516 -13.225 1.194 C35 SXN 16 SXN "O6'" O6* O 0 1 N N N 46.381 18.490 62.034 -8.590 2.096 -1.378 "O6'" SXN 17 SXN "C6'A" C6* C 0 0 N N N 46.337 19.839 62.566 -7.916 2.893 -2.388 "C6'A" SXN 18 SXN "C5'A" C5* C 0 0 N N S 45.772 19.843 64.004 -7.482 4.227 -1.778 "C5'A" SXN 19 SXN "C4'A" C4* C 0 0 N N S 46.727 20.561 65.013 -6.665 5.016 -2.804 "C4'A" SXN 20 SXN "O4'" O4* O 0 1 N N N 47.495 21.577 64.344 -7.444 5.214 -3.985 "O4'" SXN 21 SXN "C3'A" C3* C 0 0 N N S 45.954 21.215 66.195 -6.285 6.375 -2.207 "C3'A" SXN 22 SXN "O3'" O3* O 0 1 N N N 46.796 21.258 67.362 -5.451 6.179 -1.063 "O3'" SXN 23 SXN "C2'A" C2* C 0 0 N N R 44.615 20.471 66.525 -7.562 7.112 -1.790 "C2'A" SXN 24 SXN "O2'" O2* O 0 1 N N N 43.970 21.102 67.642 -8.366 7.365 -2.944 "O2'" SXN 25 SXN "O5'" O5* O 0 1 N N N 44.438 20.472 64.042 -8.639 4.982 -1.410 "O5'" SXN 26 SXN "C1'A" C1* C 0 0 N N S 43.661 20.507 65.287 -8.345 6.242 -0.803 "C1'A" SXN 27 SXN "O1'" O1* O 0 1 N N N 42.734 19.332 65.324 -7.561 6.033 0.373 "O1'" SXN 28 SXN "C1'" "C1'" C 0 1 N N N 41.267 19.444 65.058 -8.317 5.602 1.507 "C1'" SXN 29 SXN "C17'" "C17'" C 0 0 N N N 40.598 20.044 66.307 -9.384 6.648 1.835 "C17'" SXN 30 SXN "C16'" "C16'" C 0 0 N N N 41.007 20.397 63.861 -8.992 4.266 1.192 "C16'" SXN 31 SXN "C2'" "C2'" C 0 1 N N S 40.699 17.941 64.780 -7.384 5.432 2.707 "C2'" SXN 32 SXN O36 O36 O 0 1 N N N 39.901 17.456 65.871 -8.140 5.002 3.841 O36 SXN 33 SXN "C3'" "C3'" C 0 1 N N N 39.920 17.757 63.408 -6.332 4.402 2.385 "C3'" SXN 34 SXN "C4'" "C4'" C 0 1 N N N 40.106 16.575 62.654 -5.039 4.738 2.406 "C4'" SXN 35 SXN "C5'" "C5'" C 0 1 N N N 39.462 16.307 61.390 -4.050 3.770 2.103 "C5'" SXN 36 SXN "C18'" "C18'" C 0 0 N N N 38.505 17.312 60.754 -4.457 2.361 1.755 "C18'" SXN 37 SXN "C6'" "C6'" C 0 1 N N N 39.768 15.059 60.743 -2.734 4.112 2.125 "C6'" SXN 38 SXN "C7'" "C7'" C 0 1 N N N 39.247 14.632 59.488 -1.753 3.151 1.824 "C7'" SXN 39 SXN "C8'" "C8'" C 0 1 N N N 39.683 13.364 59.016 -0.431 3.495 1.846 "C8'" SXN 40 SXN "C9'" "C9'" C 0 1 N N N 39.324 12.752 57.766 0.546 2.538 1.546 "C9'" SXN 41 SXN "C19'" "C19'" C 0 0 N N N 38.395 13.444 56.773 0.139 1.129 1.199 "C19'" SXN 42 SXN "C10'" "C10'" C 0 0 N N N 39.902 11.461 57.483 1.880 2.884 1.569 "C10'" SXN 43 SXN "C11'" "C11'" C 0 0 N N N 39.690 10.736 56.291 2.856 1.929 1.269 "C11'" SXN 44 SXN "C12'" "C12'" C 0 0 N N N 40.310 9.466 56.145 4.192 2.276 1.292 "C12'" SXN 45 SXN "C13'" "C13'" C 0 0 N N N 40.187 8.666 54.959 5.167 1.322 0.993 "C13'" SXN 46 SXN "C20'" "C20'" C 0 0 N N N 39.377 9.157 53.762 4.760 -0.087 0.645 "C20'" SXN 47 SXN "C14'" "C14'" C 0 0 N N N 40.844 7.392 54.936 6.504 1.669 1.015 "C14'" SXN 48 SXN "C15'" "C15'" C 0 0 N N N 40.795 6.521 53.829 7.478 0.715 0.716 "C15'" SXN 49 SXN C15 C15 C 0 1 N N N 41.436 5.281 53.909 8.816 1.063 0.738 C15 SXN 50 SXN C14 C14 C 0 1 N N N 41.388 4.384 52.828 9.789 0.109 0.440 C14 SXN 51 SXN C13 C13 C 0 1 N N N 41.996 3.095 52.870 11.128 0.457 0.462 C13 SXN 52 SXN C20 C20 C 0 1 N N N 42.740 2.619 54.114 11.535 1.866 0.810 C20 SXN 53 SXN C12 C12 C 0 1 N N N 41.882 2.256 51.727 12.101 -0.496 0.163 C12 SXN 54 SXN C11 C11 C 0 1 N N N 42.433 0.966 51.670 13.440 -0.148 0.186 C11 SXN 55 SXN C10 C10 C 0 1 N N N 42.292 0.176 50.515 14.412 -1.101 -0.113 C10 SXN 56 SXN C9 C9 C 0 1 N N N 42.836 -1.132 50.445 15.752 -0.753 -0.090 C9 SXN 57 SXN C19 C19 C 0 1 N N N 43.598 -1.713 51.643 16.159 0.656 0.257 C19 SXN 58 SXN C8 C8 C 0 1 N N N 42.677 -1.898 49.265 16.724 -1.706 -0.389 C8 SXN 59 SXN C7 C7 C 0 1 N N N 43.217 -3.196 49.172 18.064 -1.357 -0.366 C7 SXN 60 SXN C6 C6 C 0 1 N N N 43.097 -4.025 48.014 19.041 -2.335 -0.549 C6 SXN 61 SXN C1 C1 C 0 1 N N N 42.000 -5.164 48.023 20.045 -2.184 -1.661 C1 SXN 62 SXN C17 C17 C 0 1 N N N 40.626 -4.560 47.630 21.260 -1.407 -1.151 C17 SXN 63 SXN C16 C16 C 0 1 N N N 41.878 -5.795 49.425 19.406 -1.424 -2.826 C16 SXN 64 SXN C5 C5 C 0 1 N N N 43.988 -3.876 46.914 19.080 -3.426 0.296 C5 SXN 65 SXN C18 C18 C 0 1 N N N 45.072 -2.800 46.937 18.064 -3.539 1.403 C18 SXN 66 SXN C4 C4 C 0 1 N N N 43.946 -4.751 45.835 20.037 -4.423 0.146 C4 SXN 67 SXN O21 O21 O 0 1 N N N 44.812 -4.720 44.963 20.041 -5.372 0.908 O21 SXN 68 SXN C3 C3 C 0 1 N N N 42.814 -5.761 45.673 21.068 -4.342 -0.949 C3 SXN 69 SXN C2 C2 C 0 1 N N N 42.374 -6.315 47.039 20.487 -3.570 -2.137 C2 SXN 70 SXN H23 H23 H 0 1 N N N 46.135 15.925 61.386 -9.072 -0.210 0.076 H23 SXN 71 SXN H23A H23A H 0 0 N N N 44.350 15.906 61.589 -10.633 0.504 -0.393 H23A SXN 72 SXN H24 H24 H 0 1 N N N 44.441 16.942 59.098 -10.804 -1.102 -2.273 H24 SXN 73 SXN H24A H24A H 0 0 N N N 46.012 16.071 59.069 -9.243 -1.817 -1.805 H24A SXN 74 SXN H25 H25 H 0 1 N N N 45.003 14.029 58.989 -10.183 -2.423 0.407 H25 SXN 75 SXN H25A H25A H 0 0 N N N 43.793 14.480 60.237 -11.745 -1.709 -0.061 H25A SXN 76 SXN H26 H26 H 0 1 N N N 42.228 14.782 58.632 -11.916 -3.315 -1.941 H26 SXN 77 SXN H26A H26A H 0 0 N N N 43.262 16.021 57.843 -10.354 -4.030 -1.473 H26A SXN 78 SXN H27 H27 H 0 1 N N N 44.535 14.106 56.743 -11.294 -4.636 0.739 H27 SXN 79 SXN H27A H27A H 0 0 N N N 43.265 13.001 57.369 -12.856 -3.922 0.271 H27A SXN 80 SXN H28 H28 H 0 1 N N N 41.647 13.816 55.927 -13.027 -5.528 -1.610 H28 SXN 81 SXN H28A H28A H 0 0 N N N 42.338 15.475 55.918 -11.465 -6.242 -1.141 H28A SXN 82 SXN H29 H29 H 0 1 N N N 44.041 14.878 54.354 -12.406 -6.849 1.071 H29 SXN 83 SXN H29A H29A H 0 0 N N N 43.785 13.120 54.619 -13.968 -6.135 0.603 H29A SXN 84 SXN H30 H30 H 0 1 N N N 41.350 14.576 53.713 -14.139 -7.741 -1.278 H30 SXN 85 SXN H30A H30A H 0 0 N N N 42.698 14.597 52.526 -12.577 -8.455 -0.810 H30A SXN 86 SXN H31 H31 H 0 1 N N N 42.424 11.944 53.740 -13.517 -9.062 1.403 H31 SXN 87 SXN H31A H31A H 0 0 N N N 40.869 12.476 53.014 -15.079 -8.347 0.935 H31A SXN 88 SXN H32 H32 H 0 1 N N N 42.409 13.215 50.979 -15.250 -9.954 -0.946 H32 SXN 89 SXN H32A H32A H 0 0 N N N 43.569 12.041 51.689 -13.688 -10.668 -0.478 H32A SXN 90 SXN H33 H33 H 0 1 N N N 41.167 10.636 51.780 -14.629 -11.274 1.735 H33 SXN 91 SXN H33A H33A H 0 0 N N N 41.011 11.566 50.251 -16.190 -10.560 1.267 H33A SXN 92 SXN H34 H34 H 0 1 N N N 43.688 10.618 50.286 -16.288 -12.162 -0.666 H34 SXN 93 SXN H38 H38 H 0 1 N N N 43.374 8.169 50.571 -14.716 -14.079 -0.666 H38 SXN 94 SXN H38A H38A H 0 0 N N N 43.025 9.051 52.097 -13.847 -12.540 -0.876 H38A SXN 95 SXN H38B H38B H 0 0 N N N 41.674 8.447 51.079 -13.838 -13.359 0.705 H38B SXN 96 SXN H35 H35 H 0 1 N N N 42.891 9.241 48.374 -17.414 -12.679 1.482 H35 SXN 97 SXN H35A H35A H 0 0 N N N 41.191 9.513 48.887 -16.799 -14.160 0.711 H35A SXN 98 SXN H35B H35B H 0 0 N N N 42.190 10.893 48.318 -15.921 -13.440 2.081 H35B SXN 99 SXN "H6'A" H6* H 0 0 N N N 47.355 20.256 62.577 -7.038 2.356 -2.749 "H6'A" SXN 100 SXN H6AA H6*A H 0 0 N N N 45.694 20.459 61.924 -8.596 3.078 -3.219 H6AA SXN 101 SXN "H5'" H5* H 0 1 N N N 45.675 18.796 64.328 -6.873 4.042 -0.893 "H5'" SXN 102 SXN "H4'A" H4* H 0 0 N N N 47.407 19.804 65.431 -5.760 4.462 -3.053 "H4'A" SXN 103 SXN "HO4'" HO4* H 0 0 N N N 48.069 22.003 64.969 -6.988 5.708 -4.679 "HO4'" SXN 104 SXN "H3'A" H3* H 0 0 N N N 45.697 22.242 65.898 -5.751 6.964 -2.953 "H3'A" SXN 105 SXN "HO3'" HO3* H 0 0 N N N 46.321 21.658 68.081 -5.173 7.000 -0.635 "HO3'" SXN 106 SXN "H2'A" H2* H 0 0 N N N 44.846 19.421 66.760 -7.299 8.057 -1.315 "H2'A" SXN 107 SXN "HO2'" HO2* H 0 0 N N N 43.159 20.648 67.838 -9.192 7.830 -2.754 "HO2'" SXN 108 SXN "H1'" H1* H 0 1 N N N 43.072 21.435 65.329 -9.275 6.742 -0.536 "H1'" SXN 109 SXN "H17'" "H17'" H 0 0 N N N 39.515 20.136 66.135 -10.049 6.769 0.979 "H17'" SXN 110 SXN H17A H17A H 0 0 N N N 40.777 19.386 67.170 -9.961 6.320 2.699 H17A SXN 111 SXN H17B H17B H 0 0 N N N 41.023 21.038 66.509 -8.904 7.600 2.059 H17B SXN 112 SXN "H16'" "H16'" H 0 0 N N N 39.925 20.469 63.678 -8.234 3.533 0.916 "H16'" SXN 113 SXN H16A H16A H 0 0 N N N 41.407 21.395 64.094 -9.533 3.916 2.071 H16A SXN 114 SXN H16B H16B H 0 0 N N N 41.505 20.002 62.963 -9.689 4.397 0.364 H16B SXN 115 SXN "H2'" "H2'" H 0 1 N N N 41.590 17.300 64.708 -6.903 6.385 2.932 "H2'" SXN 116 SXN HO36 HO36 H 0 0 N N N 39.590 16.581 65.672 -8.596 4.159 3.712 HO36 SXN 117 SXN "H3'" "H3'" H 0 1 N N N 39.253 18.529 63.053 -6.624 3.393 2.136 "H3'" SXN 118 SXN "H4'" "H4'" H 0 1 N N N 40.773 15.824 63.050 -4.747 5.748 2.655 "H4'" SXN 119 SXN "H18'" "H18'" H 0 0 N N N 38.130 16.910 59.801 -4.605 2.281 0.678 "H18'" SXN 120 SXN H18A H18A H 0 0 N N N 37.659 17.493 61.433 -3.673 1.669 2.066 H18A SXN 121 SXN H18B H18B H 0 0 N N N 39.036 18.258 60.570 -5.385 2.114 2.270 H18B SXN 122 SXN "H6'" "H6'" H 0 1 N N N 40.448 14.391 61.250 -2.442 5.121 2.374 "H6'" SXN 123 SXN "H7'" "H7'" H 0 1 N N N 38.556 15.241 58.924 -2.045 2.142 1.575 "H7'" SXN 124 SXN "H8'" "H8'" H 0 1 N N N 40.348 12.807 59.659 -0.140 4.504 2.095 "H8'" SXN 125 SXN "H19'" "H19'" H 0 0 N N N 38.257 12.802 55.891 -0.010 1.049 0.122 "H19'" SXN 126 SXN H19A H19A H 0 0 N N N 37.421 13.628 57.249 0.922 0.437 1.510 H19A SXN 127 SXN "H10'" "H10'" H 0 0 N N N 40.540 11.019 58.234 2.172 3.894 1.818 "H10'" SXN 128 SXN "H11'" "H11'" H 0 0 N N N 39.068 11.139 55.505 2.564 0.919 1.020 "H11'" SXN 129 SXN "H12'" "H12'" H 0 0 N N N 40.901 9.085 56.964 4.484 3.286 1.541 "H12'" SXN 130 SXN "H20'" "H20'" H 0 0 N N N 39.408 8.402 52.963 4.611 -0.167 -0.432 "H20'" SXN 131 SXN H20A H20A H 0 0 N N N 38.334 9.323 54.069 5.543 -0.779 0.956 H20A SXN 132 SXN H20B H20B H 0 0 N N N 39.805 10.100 53.392 3.831 -0.335 1.160 H20B SXN 133 SXN "H14'" "H14'" H 0 0 N N N 41.403 7.085 55.808 6.795 2.679 1.264 "H14'" SXN 134 SXN "H15'" "H15'" H 0 0 N N N 40.269 6.808 52.930 7.186 -0.294 0.467 "H15'" SXN 135 SXN H15 H15 H 0 1 N N N 41.971 5.011 54.807 9.107 2.072 0.988 H15 SXN 136 SXN H14 H14 H 0 1 N N N 40.870 4.683 51.929 9.498 -0.900 0.191 H14 SXN 137 SXN H20 H20 H 0 1 N N N 43.132 1.605 53.942 11.683 1.946 1.887 H20 SXN 138 SXN H20C H20C H 0 0 N N N 43.575 3.303 54.326 12.463 2.114 0.295 H20C SXN 139 SXN H20D H20D H 0 0 N N N 42.050 2.605 54.971 10.751 2.557 0.499 H20D SXN 140 SXN H12 H12 H 0 1 N N N 41.348 2.628 50.865 11.809 -1.505 -0.086 H12 SXN 141 SXN H11 H11 H 0 1 N N N 42.971 0.576 52.522 13.731 0.862 0.435 H11 SXN 142 SXN H10 H10 H 0 1 N N N 41.759 0.573 49.664 14.121 -2.110 -0.362 H10 SXN 143 SXN H19 H19 H 0 1 N N N 43.942 -2.730 51.402 16.307 0.736 1.334 H19 SXN 144 SXN H19B H19B H 0 0 N N N 44.466 -1.077 51.869 17.087 0.903 -0.257 H19B SXN 145 SXN H19C H19C H 0 0 N N N 42.933 -1.749 52.518 15.375 1.347 -0.054 H19C SXN 146 SXN H8 H8 H 0 1 N N N 42.136 -1.483 48.427 16.433 -2.715 -0.638 H8 SXN 147 SXN H7 H7 H 0 1 N N N 43.752 -3.587 50.025 18.352 -0.329 -0.207 H7 SXN 148 SXN H17 H17 H 0 1 N N N 39.862 -5.351 47.636 21.715 -1.949 -0.322 H17 SXN 149 SXN H17C H17C H 0 0 N N N 40.349 -3.778 48.352 21.986 -1.298 -1.956 H17C SXN 150 SXN H17D H17D H 0 0 N N N 40.693 -4.122 46.623 20.944 -0.421 -0.810 H17D SXN 151 SXN H16 H16 H 0 1 N N N 41.111 -6.583 49.407 19.173 -0.407 -2.512 H16 SXN 152 SXN H16C H16C H 0 0 N N N 42.845 -6.231 49.716 20.100 -1.395 -3.666 H16C SXN 153 SXN H16D H16D H 0 0 N N N 41.592 -5.021 50.152 18.489 -1.929 -3.130 H16D SXN 154 SXN H18 H18 H 0 1 N N N 45.653 -2.844 46.004 17.188 -4.077 1.039 H18 SXN 155 SXN H18C H18C H 0 0 N N N 44.603 -1.809 47.030 18.500 -4.080 2.242 H18C SXN 156 SXN H18D H18D H 0 0 N N N 45.740 -2.971 47.794 17.768 -2.541 1.727 H18D SXN 157 SXN H3 H3 H 0 1 N N N 41.957 -5.267 45.191 21.951 -3.822 -0.579 H3 SXN 158 SXN H3A H3A H 0 1 N N N 43.161 -6.592 45.042 21.343 -5.348 -1.265 H3A SXN 159 SXN H2 H2 H 0 1 N N N 41.497 -6.964 46.897 19.626 -4.108 -2.536 H2 SXN 160 SXN H2A H2A H 0 1 N N N 43.199 -6.902 47.470 21.246 -3.468 -2.912 H2A SXN 161 SXN H92 H92 H 0 1 N N N 38.838 14.402 56.463 -0.789 0.882 1.713 H92 SXN 162 # # 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 SXN O37 C22 DOUB N N 1 SXN C22 "O6'" SING N N 2 SXN C23 C22 SING N N 3 SXN C23 H23 SING N N 4 SXN C23 H23A SING N N 5 SXN C24 C23 SING N N 6 SXN C24 H24 SING N N 7 SXN C24 H24A SING N N 8 SXN C25 C24 SING N N 9 SXN C25 H25 SING N N 10 SXN C25 H25A SING N N 11 SXN C26 C25 SING N N 12 SXN C26 H26 SING N N 13 SXN C26 H26A SING N N 14 SXN C27 C26 SING N N 15 SXN C27 H27 SING N N 16 SXN C27 H27A SING N N 17 SXN C28 C27 SING N N 18 SXN C28 H28 SING N N 19 SXN C28 H28A SING N N 20 SXN C29 C28 SING N N 21 SXN C29 H29 SING N N 22 SXN C29 H29A SING N N 23 SXN C30 C29 SING N N 24 SXN C30 H30 SING N N 25 SXN C30 H30A SING N N 26 SXN C31 C30 SING N N 27 SXN C31 H31 SING N N 28 SXN C31 H31A SING N N 29 SXN C32 C31 SING N N 30 SXN C32 H32 SING N N 31 SXN C32 H32A SING N N 32 SXN C33 C32 SING N N 33 SXN C33 H33 SING N N 34 SXN C33 H33A SING N N 35 SXN C34 C33 SING N N 36 SXN C34 C38 SING N N 37 SXN C34 H34 SING N N 38 SXN C38 H38 SING N N 39 SXN C38 H38A SING N N 40 SXN C38 H38B SING N N 41 SXN C35 C34 SING N N 42 SXN C35 H35 SING N N 43 SXN C35 H35A SING N N 44 SXN C35 H35B SING N N 45 SXN "O6'" "C6'A" SING N N 46 SXN "C6'A" "C5'A" SING N N 47 SXN "C6'A" "H6'A" SING N N 48 SXN "C6'A" H6AA SING N N 49 SXN "C5'A" "O5'" SING N N 50 SXN "C5'A" "C4'A" SING N N 51 SXN "C5'A" "H5'" SING N N 52 SXN "C4'A" "C3'A" SING N N 53 SXN "C4'A" "H4'A" SING N N 54 SXN "O4'" "C4'A" SING N N 55 SXN "O4'" "HO4'" SING N N 56 SXN "C3'A" "C2'A" SING N N 57 SXN "C3'A" "O3'" SING N N 58 SXN "C3'A" "H3'A" SING N N 59 SXN "O3'" "HO3'" SING N N 60 SXN "C2'A" "O2'" SING N N 61 SXN "C2'A" "H2'A" SING N N 62 SXN "O2'" "HO2'" SING N N 63 SXN "O5'" "C1'A" SING N N 64 SXN "C1'A" "C2'A" SING N N 65 SXN "C1'A" "O1'" SING N N 66 SXN "C1'A" "H1'" SING N N 67 SXN "C1'" "O1'" SING N N 68 SXN "C1'" "C17'" SING N N 69 SXN "C17'" "H17'" SING N N 70 SXN "C17'" H17A SING N N 71 SXN "C17'" H17B SING N N 72 SXN "C16'" "C1'" SING N N 73 SXN "C16'" "H16'" SING N N 74 SXN "C16'" H16A SING N N 75 SXN "C16'" H16B SING N N 76 SXN "C2'" "C1'" SING N N 77 SXN "C2'" O36 SING N N 78 SXN "C2'" "H2'" SING N N 79 SXN O36 HO36 SING N N 80 SXN "C3'" "C2'" SING N N 81 SXN "C3'" "H3'" SING N N 82 SXN "C4'" "C3'" DOUB N E 83 SXN "C4'" "H4'" SING N N 84 SXN "C5'" "C4'" SING N N 85 SXN "C18'" "C5'" SING N N 86 SXN "C18'" "H18'" SING N N 87 SXN "C18'" H18A SING N N 88 SXN "C18'" H18B SING N N 89 SXN "C6'" "C5'" DOUB N E 90 SXN "C6'" "H6'" SING N N 91 SXN "C7'" "C6'" SING N N 92 SXN "C7'" "H7'" SING N N 93 SXN "C8'" "C7'" DOUB N E 94 SXN "C8'" "H8'" SING N N 95 SXN "C9'" "C8'" SING N N 96 SXN "C19'" "C9'" SING N N 97 SXN "C19'" "H19'" SING N N 98 SXN "C19'" H19A SING N N 99 SXN "C10'" "C9'" DOUB N E 100 SXN "C10'" "H10'" SING N N 101 SXN "C11'" "C10'" SING N N 102 SXN "C11'" "H11'" SING N N 103 SXN "C12'" "C11'" DOUB N E 104 SXN "C12'" "H12'" SING N N 105 SXN "C13'" "C12'" SING N N 106 SXN "C20'" "C13'" SING N N 107 SXN "C20'" "H20'" SING N N 108 SXN "C20'" H20A SING N N 109 SXN "C20'" H20B SING N N 110 SXN "C14'" "C13'" DOUB N E 111 SXN "C14'" "H14'" SING N N 112 SXN "C15'" "C14'" SING N N 113 SXN "C15'" C15 DOUB N E 114 SXN "C15'" "H15'" SING N N 115 SXN C15 H15 SING N N 116 SXN C14 C15 SING N N 117 SXN C14 C13 DOUB N E 118 SXN C14 H14 SING N N 119 SXN C13 C20 SING N N 120 SXN C20 H20 SING N N 121 SXN C20 H20C SING N N 122 SXN C20 H20D SING N N 123 SXN C12 C13 SING N N 124 SXN C12 H12 SING N N 125 SXN C11 C12 DOUB N E 126 SXN C11 H11 SING N N 127 SXN C10 C11 SING N N 128 SXN C10 H10 SING N N 129 SXN C9 C10 DOUB N E 130 SXN C9 C19 SING N N 131 SXN C19 H19 SING N N 132 SXN C19 H19B SING N N 133 SXN C19 H19C SING N N 134 SXN C8 C9 SING N N 135 SXN C8 H8 SING N N 136 SXN C7 C8 DOUB N E 137 SXN C7 H7 SING N N 138 SXN C6 C7 SING N N 139 SXN C6 C1 SING N N 140 SXN C1 C16 SING N N 141 SXN C17 C1 SING N N 142 SXN C17 H17 SING N N 143 SXN C17 H17C SING N N 144 SXN C17 H17D SING N N 145 SXN C16 H16 SING N N 146 SXN C16 H16C SING N N 147 SXN C16 H16D SING N N 148 SXN C5 C6 DOUB N N 149 SXN C5 C18 SING N N 150 SXN C18 H18 SING N N 151 SXN C18 H18C SING N N 152 SXN C18 H18D SING N N 153 SXN C4 C5 SING N N 154 SXN O21 C4 DOUB N N 155 SXN C3 C4 SING N N 156 SXN C3 C2 SING N N 157 SXN C3 H3 SING N N 158 SXN C3 H3A SING N N 159 SXN C2 C1 SING N N 160 SXN C2 H2 SING N N 161 SXN C2 H2A SING N N 162 SXN "C19'" H92 SING N N 163 # # 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 SXN SMILES ACDLabs 12.01 "O=C2C(=C(\C=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C=C\C(O)C(OC1OC(C(O)C(O)C1O)COC(=O)CCCCCCCCCCCC(C)C)(C)C)C)C)C)C)C)C(C)(C)CC2)C" SXN InChI InChI 1.03 "InChI=1S/C61H92O9/c1-44(2)27-20-18-16-14-13-15-17-19-21-36-55(64)68-43-53-56(65)57(66)58(67)59(69-53)70-61(11,12)54(63)40-38-49(7)35-26-33-47(5)32-24-30-45(3)28-22-23-29-46(4)31-25-34-48(6)37-39-51-50(8)52(62)41-42-60(51,9)10/h22-26,28-35,37-40,44,53-54,56-59,63,65-67H,13-21,27,36,41-43H2,1-12H3/b23-22+,30-24+,31-25+,33-26+,39-37+,40-38+,45-28+,46-29+,47-32+,48-34+,49-35+/t53-,54-,56+,57-,58+,59-/m0/s1" SXN InChIKey InChI 1.03 BUNXUZXQWPTVHM-CRAPJSHNSA-N SXN SMILES_CANONICAL CACTVS 3.370 "CC(C)CCCCCCCCCCCC(=O)OC[C@@H]1O[C@@H](OC(C)(C)[C@@H](O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)CCC2(C)C)[C@H](O)[C@@H](O)[C@@H]1O" SXN SMILES CACTVS 3.370 "CC(C)CCCCCCCCCCCC(=O)OC[CH]1O[CH](OC(C)(C)[CH](O)C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C(=O)CCC2(C)C)[CH](O)[CH](O)[CH]1O" SXN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@H](C(C)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)COC(=O)CCCCCCCCCCCC(C)C)O)O)O)O)/C)/C" SXN SMILES "OpenEye OEToolkits" 1.7.6 "CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC(C(C)(C)OC2C(C(C(C(O2)COC(=O)CCCCCCCCCCCC(C)C)O)O)O)O)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 SXN "SYSTEMATIC NAME" ACDLabs 12.01 "(3'E)-2'-hydroxy-4-oxo-3',4'-didehydro-1',2'-dihydro-beta,psi-caroten-1'-yl 6-O-(13-methyltetradecanoyl)-alpha-L-idopyranoside" SXN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2S,3S,4S,5R,6S)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-3-oxidanyl-25-(2,6,6-trimethyl-3-oxidanylidene-cyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methyl 13-methyltetradecanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SXN "Create component" 2008-09-22 RCSB SXN "Modify descriptor" 2011-06-04 RCSB SXN "Modify atom id" 2013-06-11 RCSB SXN "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SXN _pdbx_chem_comp_synonyms.name "(3'E)-2'-hydroxy-4-oxo-3',4'-didehydro-1',2'-dihydro-beta,psi-caroten-1'-yl 6-O-(13-methyltetradecanoyl)-alpha-L-idopyranoside" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##