data_SQD # _chem_comp.id SQD _chem_comp.name "1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C41 H78 O12 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms SULFOQUINOVOSYLDIACYLGLYCEROL _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-11-03 _chem_comp.pdbx_modified_date 2021-03-01 _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 795.116 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SQD _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1Q90 _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 SQD O6 O6 O 0 1 N N N 69.192 155.770 157.772 2.007 -3.825 -4.611 O6 SQD 1 SQD C44 C44 C 0 1 N N N 70.345 155.316 157.160 0.985 -4.183 -3.686 C44 SQD 2 SQD C45 C45 C 0 1 N N S 70.562 156.216 155.940 -0.379 -3.804 -4.250 C45 SQD 3 SQD C46 C46 C 0 1 N N N 71.469 155.544 154.927 -0.653 -4.514 -5.569 C46 SQD 4 SQD O47 O47 O 0 1 N N N 69.337 156.494 155.254 -1.388 -4.201 -3.318 O47 SQD 5 SQD C7 C7 C 0 1 N N N 68.793 157.812 155.352 -1.305 -3.635 -2.079 C7 SQD 6 SQD O49 O49 O 0 1 N N N 69.253 158.647 156.136 -0.458 -2.833 -1.709 O49 SQD 7 SQD C8 C8 C 0 1 N N N 67.594 158.158 154.453 -2.426 -4.146 -1.205 C8 SQD 8 SQD C9 C9 C 0 1 N N N 67.944 157.979 152.975 -2.027 -4.218 0.268 C9 SQD 9 SQD C10 C10 C 0 1 N N N ? ? ? -0.866 -5.168 0.585 C10 SQD 10 SQD C11 C11 C 0 1 N N N ? ? ? -0.449 -5.163 2.058 C11 SQD 11 SQD C12 C12 C 0 1 N N N ? ? ? 0.725 -6.114 2.302 C12 SQD 12 SQD C13 C13 C 0 1 N N N ? ? ? 1.240 -6.093 3.744 C13 SQD 13 SQD C14 C14 C 0 1 N N N ? ? ? 2.453 -6.985 4.035 C14 SQD 14 SQD C15 C15 C 0 1 N N N ? ? ? 2.944 -6.902 5.482 C15 SQD 15 SQD C16 C16 C 0 1 N N N ? ? ? 4.177 -7.782 5.701 C16 SQD 16 SQD C17 C17 C 0 1 N N N ? ? ? 4.688 -7.670 7.140 C17 SQD 17 SQD C18 C18 C 0 1 N N N ? ? ? 5.903 -8.571 7.367 C18 SQD 18 SQD C19 C19 C 0 1 N N N ? ? ? 6.439 -8.523 8.802 C19 SQD 19 SQD C20 C20 C 0 1 N N N ? ? ? 7.701 -9.365 9.008 C20 SQD 20 SQD C21 C21 C 0 1 N N N ? ? ? 8.232 -9.317 10.443 C21 SQD 21 SQD C22 C22 C 0 1 N N N ? ? ? 9.503 -10.126 10.650 C22 SQD 22 SQD O48 O48 O 0 1 N N N 70.887 154.356 154.435 -1.954 -4.143 -6.035 O48 SQD 23 SQD C23 C23 C 0 1 N N N 70.801 154.266 153.026 -2.341 -4.705 -7.216 C23 SQD 24 SQD O10 O10 O 0 1 N N N 71.802 154.503 152.360 -1.683 -5.483 -7.895 O10 SQD 25 SQD C24 C24 C 0 1 N N N 69.498 153.871 152.288 -3.724 -4.224 -7.584 C24 SQD 26 SQD C25 C25 C 0 1 N N N 69.136 152.970 151.070 -4.202 -4.792 -8.919 C25 SQD 27 SQD C26 C26 C 0 1 N N N 67.613 152.939 150.749 -5.619 -4.380 -9.336 C26 SQD 28 SQD C27 C27 C 0 1 N N N 67.185 153.495 149.353 -6.038 -4.911 -10.708 C27 SQD 29 SQD C28 C28 C 0 1 N N N 66.475 152.434 148.483 -7.451 -4.448 -11.071 C28 SQD 30 SQD C29 C29 C 0 1 N N N 65.853 153.063 147.210 -7.896 -4.883 -12.471 C29 SQD 31 SQD C30 C30 C 0 1 N N N 65.767 152.107 146.010 -9.282 -4.398 -12.913 C30 SQD 32 SQD C31 C31 C 0 1 N N N ? ? ? -9.664 -4.835 -14.329 C31 SQD 33 SQD C32 C32 C 0 1 N N N ? ? ? -11.038 -4.292 -14.727 C32 SQD 34 SQD C33 C33 C 0 1 N N N ? ? ? -11.402 -4.700 -16.156 C33 SQD 35 SQD C34 C34 C 0 1 N N N ? ? ? -12.788 -4.180 -16.545 C34 SQD 36 SQD C35 C35 C 0 1 N N N ? ? ? -13.218 -4.586 -17.958 C35 SQD 37 SQD C36 C36 C 0 1 N N N ? ? ? -14.570 -4.001 -18.373 C36 SQD 38 SQD C37 C37 C 0 1 N N N ? ? ? -14.999 -4.411 -19.785 C37 SQD 39 SQD C38 C38 C 0 1 N N N ? ? ? -16.327 -3.810 -20.217 C38 SQD 40 SQD C1 C1 C 0 1 N N N 68.303 154.843 158.390 3.304 -4.125 -4.097 C1 SQD 41 SQD C2 C2 C 0 1 N N R 66.823 155.300 158.765 4.334 -3.712 -5.148 C2 SQD 42 SQD O2 O2 O 0 1 N N N 66.665 156.620 158.238 4.165 -4.547 -6.293 O2 SQD 43 SQD C3 C3 C 0 1 N N S 66.657 155.359 160.251 5.760 -3.860 -4.618 C3 SQD 44 SQD O3 O3 O 0 1 N N N 65.219 155.689 160.397 6.668 -3.208 -5.507 O3 SQD 45 SQD C4 C4 C 0 1 N N S 66.994 153.823 160.876 5.907 -3.219 -3.238 C4 SQD 46 SQD O4 O4 O 0 1 N N N 66.821 153.792 162.256 7.171 -3.576 -2.684 O4 SQD 47 SQD C5 C5 C 0 1 N N R 68.361 153.447 160.383 4.793 -3.688 -2.299 C5 SQD 48 SQD C6 C6 C 0 1 N N N 68.682 152.160 160.809 4.849 -2.973 -0.953 C6 SQD 49 SQD O5 O5 O 0 1 N N N 68.537 153.513 158.886 3.517 -3.412 -2.881 O5 SQD 50 SQD S S S 0 1 N N N 70.206 151.260 160.445 3.552 -3.511 0.105 S SQD 51 SQD O7 O7 O 0 1 N N N 70.072 149.781 159.947 3.681 -4.942 0.329 O7 SQD 52 SQD O8 O8 O 0 1 N N N 70.763 151.389 161.889 4.031 -2.728 1.454 O8 SQD 53 SQD O9 O9 O 0 1 N N N 70.958 152.147 159.610 2.299 -2.930 -0.347 O9 SQD 54 SQD H441 1H44 H 0 0 N N N 71.201 155.384 157.848 1.059 -5.259 -3.499 H441 SQD 55 SQD H442 2H44 H 0 0 N N N 70.253 154.260 156.867 1.189 -3.648 -2.753 H442 SQD 56 SQD H45 H45 H 0 1 N N N 71.005 157.144 156.329 -0.471 -2.719 -4.370 H45 SQD 57 SQD H461 1H46 H 0 0 N N N 71.639 156.233 154.087 -0.638 -5.602 -5.445 H461 SQD 58 SQD H462 2H46 H 0 0 N N N 72.419 155.291 155.420 0.076 -4.223 -6.332 H462 SQD 59 SQD H81 1H8 H 0 1 N N N 66.756 157.492 154.704 -3.277 -3.467 -1.333 H81 SQD 60 SQD H82 2H8 H 0 1 N N N 67.321 159.210 154.623 -2.759 -5.128 -1.556 H82 SQD 61 SQD H91 1H9 H 0 1 N N N 67.596 158.921 152.525 -1.751 -3.214 0.617 H91 SQD 62 SQD H92 2H9 H 0 1 N N N 68.978 157.626 153.107 -2.905 -4.519 0.853 H92 SQD 63 SQD H101 1H10 H 0 0 N N N ? ? ? -1.134 -6.188 0.285 H101 SQD 64 SQD H102 2H10 H 0 0 N N N ? ? ? -0.008 -4.880 -0.035 H102 SQD 65 SQD H111 1H11 H 0 0 N N N ? ? ? -1.299 -5.467 2.674 H111 SQD 66 SQD H112 2H11 H 0 0 N N N ? ? ? -0.170 -4.147 2.362 H112 SQD 67 SQD H121 1H12 H 0 0 N N N ? ? ? 0.439 -7.136 2.026 H121 SQD 68 SQD H122 2H12 H 0 0 N N N ? ? ? 1.553 -5.840 1.637 H122 SQD 69 SQD H131 1H13 H 0 0 N N N ? ? ? 0.425 -6.388 4.417 H131 SQD 70 SQD H132 2H13 H 0 0 N N N ? ? ? 1.494 -5.058 4.004 H132 SQD 71 SQD H141 1H14 H 0 0 N N N ? ? ? 2.175 -8.022 3.809 H141 SQD 72 SQD H142 2H14 H 0 0 N N N ? ? ? 3.272 -6.734 3.350 H142 SQD 73 SQD H151 1H15 H 0 0 N N N ? ? ? 2.141 -7.213 6.161 H151 SQD 74 SQD H152 2H15 H 0 0 N N N ? ? ? 3.202 -5.867 5.734 H152 SQD 75 SQD H161 1H16 H 0 0 N N N ? ? ? 4.969 -7.481 5.006 H161 SQD 76 SQD H162 2H16 H 0 0 N N N ? ? ? 3.929 -8.827 5.479 H162 SQD 77 SQD H171 1H17 H 0 0 N N N ? ? ? 4.957 -6.629 7.354 H171 SQD 78 SQD H172 2H17 H 0 0 N N N ? ? ? 3.880 -7.945 7.827 H172 SQD 79 SQD H181 1H18 H 0 0 N N N ? ? ? 5.654 -9.606 7.101 H181 SQD 80 SQD H182 2H18 H 0 0 N N N ? ? ? 6.710 -8.258 6.693 H182 SQD 81 SQD H191 1H19 H 0 0 N N N ? ? ? 6.655 -7.475 9.039 H191 SQD 82 SQD H192 2H19 H 0 0 N N N ? ? ? 5.656 -8.850 9.498 H192 SQD 83 SQD H201 1H20 H 0 0 N N N ? ? ? 7.486 -10.413 8.770 H201 SQD 84 SQD H202 2H20 H 0 0 N N N ? ? ? 8.484 -9.035 8.315 H202 SQD 85 SQD H211 1H21 H 0 0 N N N ? ? ? 7.458 -9.712 11.112 H211 SQD 86 SQD H212 2H21 H 0 0 N N N ? ? ? 8.408 -8.277 10.742 H212 SQD 87 SQD H221 1H22 H 0 0 N N N ? ? ? 9.367 -11.162 10.324 H221 SQD 88 SQD H222 2H22 H 0 0 N N N ? ? ? 9.771 -10.138 11.712 H222 SQD 89 SQD H223 3H22 H 0 0 N N N ? ? ? 10.347 -9.697 10.102 H223 SQD 90 SQD H241 1H24 H 0 0 N N N 68.926 153.389 153.095 -4.403 -4.529 -6.779 H241 SQD 91 SQD H242 2H24 H 0 0 N N N 69.386 154.825 151.752 -3.748 -3.129 -7.608 H242 SQD 92 SQD H251 1H25 H 0 0 N N N 69.664 153.360 150.187 -3.510 -4.481 -9.712 H251 SQD 93 SQD H252 2H25 H 0 0 N N N 69.435 151.943 151.325 -4.148 -5.887 -8.871 H252 SQD 94 SQD H261 1H26 H 0 0 N N N 67.292 151.888 150.793 -6.337 -4.719 -8.579 H261 SQD 95 SQD H262 2H26 H 0 0 N N N 67.141 153.602 151.489 -5.670 -3.284 -9.341 H262 SQD 96 SQD H271 1H27 H 0 0 N N N 66.493 154.335 149.511 -6.004 -6.004 -10.698 H271 SQD 97 SQD H272 2H27 H 0 0 N N N 68.097 153.807 148.823 -5.329 -4.569 -11.472 H272 SQD 98 SQD H281 1H28 H 0 0 N N N 67.211 151.675 148.179 -8.166 -4.815 -10.326 H281 SQD 99 SQD H282 2H28 H 0 0 N N N 65.665 151.986 149.078 -7.493 -3.353 -11.022 H282 SQD 100 SQD H291 1H29 H 0 0 N N N 64.831 153.387 147.458 -7.879 -5.978 -12.526 H291 SQD 101 SQD H292 2H29 H 0 0 N N N 66.512 153.891 146.910 -7.152 -4.527 -13.195 H292 SQD 102 SQD H301 1H30 H 0 0 N N N 65.812 152.915 145.265 -10.021 -4.792 -12.204 H301 SQD 103 SQD H302 2H30 H 0 0 N N N 66.014 151.284 146.697 -9.338 -3.306 -12.833 H302 SQD 104 SQD H311 1H31 H 0 0 N N N ? ? ? -9.668 -5.930 -14.387 H311 SQD 105 SQD H312 2H31 H 0 0 N N N ? ? ? -8.921 -4.473 -15.048 H312 SQD 106 SQD H321 1H32 H 0 0 N N N ? ? ? -11.035 -3.198 -14.646 H321 SQD 107 SQD H322 2H32 H 0 0 N N N ? ? ? -11.799 -4.666 -14.031 H322 SQD 108 SQD H331 1H33 H 0 0 N N N ? ? ? -10.653 -4.304 -16.853 H331 SQD 109 SQD H332 2H33 H 0 0 N N N ? ? ? -11.373 -5.792 -16.233 H332 SQD 110 SQD H341 1H34 H 0 0 N N N ? ? ? -13.532 -4.528 -15.818 H341 SQD 111 SQD H342 2H34 H 0 0 N N N ? ? ? -12.784 -3.084 -16.493 H342 SQD 112 SQD H351 1H35 H 0 0 N N N ? ? ? -12.442 -4.242 -18.651 H351 SQD 113 SQD H352 2H35 H 0 0 N N N ? ? ? -13.248 -5.680 -18.033 H352 SQD 114 SQD H361 1H36 H 0 0 N N N ? ? ? -15.347 -4.343 -17.679 H361 SQD 115 SQD H362 2H36 H 0 0 N N N ? ? ? -14.539 -2.907 -18.301 H362 SQD 116 SQD H371 1H37 H 0 0 N N N ? ? ? -15.087 -5.503 -19.815 H371 SQD 117 SQD H372 2H37 H 0 0 N N N ? ? ? -14.221 -4.136 -20.506 H372 SQD 118 SQD H381 1H38 H 0 0 N N N ? ? ? -17.116 -4.037 -19.493 H381 SQD 119 SQD H382 2H38 H 0 0 N N N ? ? ? -16.628 -4.222 -21.186 H382 SQD 120 SQD H383 3H38 H 0 0 N N N ? ? ? -16.260 -2.723 -20.328 H383 SQD 121 SQD H1 H1 H 0 1 N N N 69.068 154.775 157.602 3.329 -5.205 -3.907 H1 SQD 122 SQD H2 H2 H 0 1 N N N 66.084 154.594 158.358 4.157 -2.681 -5.478 H2 SQD 123 SQD HO2 HO2 H 0 1 N N N 66.630 157.245 158.953 4.242 -5.461 -5.979 HO2 SQD 124 SQD H3 H3 H 0 1 N N N 67.310 156.076 160.771 6.060 -4.914 -4.592 H3 SQD 125 SQD HO3 HO3 H 0 1 N N N 65.002 155.760 161.319 7.505 -3.693 -5.446 HO3 SQD 126 SQD H4 H4 H 0 1 N N N 66.287 153.058 160.522 5.890 -2.127 -3.338 H4 SQD 127 SQD HO4 HO4 H 0 1 N N N 67.670 153.785 162.682 7.001 -4.283 -2.042 HO4 SQD 128 SQD H5 H5 H 0 1 N N N 69.037 154.202 160.812 4.877 -4.765 -2.103 H5 SQD 129 SQD H61 1H6 H 0 1 N N N 68.664 152.227 161.907 4.740 -1.899 -1.091 H61 SQD 130 SQD H62 2H6 H 0 1 N N N 67.963 151.574 160.218 5.793 -3.183 -0.453 H62 SQD 131 SQD HO8 HO8 H 0 1 N N N 71.712 151.415 161.862 4.843 -3.087 1.884 HO8 SQD 132 # # 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 SQD O6 C44 SING N N 1 SQD O6 C1 SING N N 2 SQD C44 C45 SING N N 3 SQD C44 H441 SING N N 4 SQD C44 H442 SING N N 5 SQD C45 C46 SING N N 6 SQD C45 O47 SING N N 7 SQD C45 H45 SING N N 8 SQD C46 O48 SING N N 9 SQD C46 H461 SING N N 10 SQD C46 H462 SING N N 11 SQD O47 C7 SING N N 12 SQD C7 O49 DOUB N N 13 SQD C7 C8 SING N N 14 SQD C8 C9 SING N N 15 SQD C8 H81 SING N N 16 SQD C8 H82 SING N N 17 SQD C9 C10 SING N N 18 SQD C9 H91 SING N N 19 SQD C9 H92 SING N N 20 SQD C10 C11 SING N N 21 SQD C10 H101 SING N N 22 SQD C10 H102 SING N N 23 SQD C11 C12 SING N N 24 SQD C11 H111 SING N N 25 SQD C11 H112 SING N N 26 SQD C12 C13 SING N N 27 SQD C12 H121 SING N N 28 SQD C12 H122 SING N N 29 SQD C13 C14 SING N N 30 SQD C13 H131 SING N N 31 SQD C13 H132 SING N N 32 SQD C14 C15 SING N N 33 SQD C14 H141 SING N N 34 SQD C14 H142 SING N N 35 SQD C15 C16 SING N N 36 SQD C15 H151 SING N N 37 SQD C15 H152 SING N N 38 SQD C16 C17 SING N N 39 SQD C16 H161 SING N N 40 SQD C16 H162 SING N N 41 SQD C17 C18 SING N N 42 SQD C17 H171 SING N N 43 SQD C17 H172 SING N N 44 SQD C18 C19 SING N N 45 SQD C18 H181 SING N N 46 SQD C18 H182 SING N N 47 SQD C19 C20 SING N N 48 SQD C19 H191 SING N N 49 SQD C19 H192 SING N N 50 SQD C20 C21 SING N N 51 SQD C20 H201 SING N N 52 SQD C20 H202 SING N N 53 SQD C21 C22 SING N N 54 SQD C21 H211 SING N N 55 SQD C21 H212 SING N N 56 SQD C22 H221 SING N N 57 SQD C22 H222 SING N N 58 SQD C22 H223 SING N N 59 SQD O48 C23 SING N N 60 SQD C23 O10 DOUB N N 61 SQD C23 C24 SING N N 62 SQD C24 C25 SING N N 63 SQD C24 H241 SING N N 64 SQD C24 H242 SING N N 65 SQD C25 C26 SING N N 66 SQD C25 H251 SING N N 67 SQD C25 H252 SING N N 68 SQD C26 C27 SING N N 69 SQD C26 H261 SING N N 70 SQD C26 H262 SING N N 71 SQD C27 C28 SING N N 72 SQD C27 H271 SING N N 73 SQD C27 H272 SING N N 74 SQD C28 C29 SING N N 75 SQD C28 H281 SING N N 76 SQD C28 H282 SING N N 77 SQD C29 C30 SING N N 78 SQD C29 H291 SING N N 79 SQD C29 H292 SING N N 80 SQD C30 C31 SING N N 81 SQD C30 H301 SING N N 82 SQD C30 H302 SING N N 83 SQD C31 C32 SING N N 84 SQD C31 H311 SING N N 85 SQD C31 H312 SING N N 86 SQD C32 C33 SING N N 87 SQD C32 H321 SING N N 88 SQD C32 H322 SING N N 89 SQD C33 C34 SING N N 90 SQD C33 H331 SING N N 91 SQD C33 H332 SING N N 92 SQD C34 C35 SING N N 93 SQD C34 H341 SING N N 94 SQD C34 H342 SING N N 95 SQD C35 C36 SING N N 96 SQD C35 H351 SING N N 97 SQD C35 H352 SING N N 98 SQD C36 C37 SING N N 99 SQD C36 H361 SING N N 100 SQD C36 H362 SING N N 101 SQD C37 C38 SING N N 102 SQD C37 H371 SING N N 103 SQD C37 H372 SING N N 104 SQD C38 H381 SING N N 105 SQD C38 H382 SING N N 106 SQD C38 H383 SING N N 107 SQD C1 C2 SING N N 108 SQD C1 O5 SING N N 109 SQD C1 H1 SING N N 110 SQD C2 O2 SING N N 111 SQD C2 C3 SING N N 112 SQD C2 H2 SING N N 113 SQD O2 HO2 SING N N 114 SQD C3 O3 SING N N 115 SQD C3 C4 SING N N 116 SQD C3 H3 SING N N 117 SQD O3 HO3 SING N N 118 SQD C4 O4 SING N N 119 SQD C4 C5 SING N N 120 SQD C4 H4 SING N N 121 SQD O4 HO4 SING N N 122 SQD C5 C6 SING N N 123 SQD C5 O5 SING N N 124 SQD C5 H5 SING N N 125 SQD C6 S SING N N 126 SQD C6 H61 SING N N 127 SQD C6 H62 SING N N 128 SQD S O7 DOUB N N 129 SQD S O8 SING N N 130 SQD S O9 DOUB N N 131 SQD O8 HO8 SING N N 132 # # 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 SQD SMILES ACDLabs 10.04 "O=S(=O)(O)CC1OC(OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)C(O)C(O)C1O" SQD SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](C[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC" SQD SMILES CACTVS 3.341 "CCCCCCCCCCCCCCCC(=O)OC[CH](CO[CH]1O[CH](C[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCCCCCCCCCCCC" SQD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCCCC(=O)OC[C@H](COC1[C@@H]([C@H]([C@@H]([C@H](O1)CS(=O)(=O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC" SQD SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CS(=O)(=O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC" SQD InChI InChI 1.03 "InChI=1S/C41H78O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(42)50-31-34(32-51-41-40(46)39(45)38(44)35(53-41)33-54(47,48)49)52-37(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,38-41,44-46H,3-33H2,1-2H3,(H,47,48,49)/t34-,35-,38-,39+,40-,41+/m1/s1" SQD InChIKey InChI 1.03 RVUUQPKXGDTQPG-JUDHQOGESA-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 SQD "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2,3-bis(hexadecanoyloxy)propyl 6-deoxy-6-sulfo-alpha-D-glucopyranoside" SQD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S,3S,4S,5R)-6-[(2S)-2,3-di(hexadecanoyloxy)propoxy]-3,4,5-trihydroxy-oxan-2-yl]methanesulfonic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SQD "Create component" 2003-11-03 RCSB SQD "Modify descriptor" 2011-06-04 RCSB SQD "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SQD _pdbx_chem_comp_synonyms.name SULFOQUINOVOSYLDIACYLGLYCEROL _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##