data_YZY # _chem_comp.id YZY _chem_comp.name "(2S)-2-(hexadecanoyloxy)-3-hydroxypropyl (9Z)-octadec-9-enoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C37 H70 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-12-17 _chem_comp.pdbx_modified_date 2015-01-30 _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 594.949 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YZY _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 3ILQ _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 YZY O1 O1 O 0 1 N N N -4.319 15.192 45.047 0.228 -2.797 -2.772 O1 YZY 1 YZY C1 C1 C 0 1 N N N -5.496 14.461 45.444 -0.722 -3.864 -2.745 C1 YZY 2 YZY C2 C2 C 0 1 N N S -5.260 13.124 44.793 -1.144 -4.134 -1.299 C2 YZY 3 YZY O2 O2 O 0 1 N N N -5.261 13.286 43.353 -1.850 -2.977 -0.777 O2 YZY 4 YZY C3 C3 C 0 1 N N N -4.046 13.281 42.712 -3.181 -2.948 -0.945 C3 YZY 5 YZY O3 O3 O 0 1 N N N -3.055 12.751 43.198 -3.739 -3.859 -1.510 O3 YZY 6 YZY C4 C4 C 0 1 N N N -3.916 13.886 41.330 -3.981 -1.780 -0.429 C4 YZY 7 YZY C5 C5 C 0 1 N N N -4.172 12.815 40.306 -5.462 -1.995 -0.748 C5 YZY 8 YZY C6 C6 C 0 1 N N N -2.959 12.553 39.428 -6.273 -0.808 -0.224 C6 YZY 9 YZY C7 C7 C 0 1 N N N -2.884 11.041 39.191 -7.754 -1.023 -0.543 C7 YZY 10 YZY C8 C8 C 0 1 N N N -3.005 10.721 37.700 -8.566 0.163 -0.019 C8 YZY 11 YZY C9 C9 C 0 1 N N N -1.737 10.055 37.168 -10.047 -0.051 -0.338 C9 YZY 12 YZY C10 C10 C 0 1 N N N -1.778 9.932 35.651 -10.859 1.135 0.186 C10 YZY 13 YZY C11 C11 C 0 1 N N N -0.366 9.714 35.106 -12.340 0.920 -0.133 C11 YZY 14 YZY C12 C12 C 0 1 N N N -0.106 10.719 33.994 -13.151 2.107 0.391 C12 YZY 15 YZY C13 C13 C 0 1 N N N 0.438 10.108 32.695 -14.632 1.892 0.072 C13 YZY 16 YZY C14 C14 C 0 1 N N N -0.154 10.851 31.485 -15.444 3.079 0.596 C14 YZY 17 YZY C15 C15 C 0 1 N N N 0.858 11.733 30.711 -16.925 2.864 0.276 C15 YZY 18 YZY C16 C16 C 0 1 N N N 1.108 13.115 31.339 -17.737 4.050 0.800 C16 YZY 19 YZY C17 C17 C 0 1 N N N 0.681 14.263 30.393 -19.218 3.836 0.481 C17 YZY 20 YZY C18 C18 C 0 1 N N N 1.743 15.354 30.194 -20.029 5.022 1.005 C18 YZY 21 YZY C19 C19 C 0 1 N N N -6.395 12.242 45.258 0.098 -4.401 -0.447 C19 YZY 22 YZY O4 O4 O 0 1 N N N -6.142 10.847 44.902 1.026 -3.292 -0.582 O4 YZY 23 YZY C20 C20 C 0 1 N N N -7.268 10.112 45.140 2.175 -3.371 0.107 C20 YZY 24 YZY O5 O5 O 0 1 N N N -8.089 10.537 45.965 2.398 -4.336 0.800 O5 YZY 25 YZY C21 C21 C 0 1 N N N -7.504 8.747 44.451 3.186 -2.258 0.017 C21 YZY 26 YZY C22 C22 C 0 1 N N N -7.059 8.615 42.982 4.395 -2.595 0.891 C22 YZY 27 YZY C23 C23 C 0 1 N N N -7.989 7.616 42.279 5.422 -1.464 0.799 C23 YZY 28 YZY C24 C24 C 0 1 N N N -7.539 7.242 40.868 6.631 -1.801 1.674 C24 YZY 29 YZY C25 C25 C 0 1 N N N -8.613 6.393 40.178 7.658 -0.671 1.582 C25 YZY 30 YZY C26 C26 C 0 1 N N N -9.224 7.153 38.971 8.867 -1.008 2.457 C26 YZY 31 YZY C27 C27 C 0 1 N N N -10.603 6.620 38.457 9.894 0.123 2.365 C27 YZY 32 YZY C28 C28 C 0 1 N N N -11.177 7.493 37.514 11.085 -0.209 3.226 C28 YZY 33 YZY C29 C29 C 0 1 N N N -12.530 7.884 37.409 12.292 -0.168 2.719 C29 YZY 34 YZY C30 C30 C 0 1 N N N -13.586 7.426 38.204 12.507 0.374 1.329 C30 YZY 35 YZY C31 C31 C 0 1 N N N -14.896 8.194 37.923 13.567 1.477 1.370 C31 YZY 36 YZY C32 C32 C 0 1 N N N -16.186 7.554 38.513 13.785 2.027 -0.042 C32 YZY 37 YZY C33 C33 C 0 1 N N N -15.923 6.229 39.256 14.844 3.130 -0.001 C33 YZY 38 YZY C34 C34 C 0 1 N N N -17.038 5.896 40.255 15.062 3.679 -1.412 C34 YZY 39 YZY C35 C35 C 0 1 N N N -17.191 4.379 40.437 16.122 4.783 -1.372 C35 YZY 40 YZY C36 C36 C 0 1 N N N -17.166 3.943 41.921 16.340 5.332 -2.783 C36 YZY 41 YZY C37 C37 C 0 1 N N N -15.795 3.377 42.367 17.399 6.436 -2.742 C37 YZY 42 YZY H1O H1O H 0 1 N Y N -4.355 16.071 45.406 0.540 -2.571 -3.659 H1O YZY 43 YZY H11 H11 H 0 1 N N N -5.560 14.368 46.538 -1.597 -3.586 -3.333 H11 YZY 44 YZY H12 H12 H 0 1 N N N -6.411 14.937 45.062 -0.272 -4.762 -3.166 H12 YZY 45 YZY H21 H21 H 0 1 N N N -4.301 12.707 45.135 -1.800 -5.004 -1.269 H21 YZY 46 YZY H41 H41 H 0 1 N N N -4.651 14.695 41.210 -3.850 -1.698 0.650 H41 YZY 47 YZY H42 H42 H 0 1 N N N -2.901 14.290 41.197 -3.635 -0.864 -0.907 H42 YZY 48 YZY H51 H51 H 0 1 N N N -4.439 11.884 40.827 -5.593 -2.076 -1.827 H51 YZY 49 YZY H52 H52 H 0 1 N N N -5.010 13.130 39.667 -5.807 -2.911 -0.269 H52 YZY 50 YZY H61 H61 H 0 1 N N N -3.069 13.079 38.468 -6.142 -0.727 0.855 H61 YZY 51 YZY H62 H62 H 0 1 N N N -2.046 12.900 39.934 -5.928 0.108 -0.702 H62 YZY 52 YZY H71 H71 H 0 1 N N N -1.920 10.664 39.564 -7.885 -1.105 -1.622 H71 YZY 53 YZY H72 H72 H 0 1 N N N -3.705 10.549 39.734 -8.100 -1.939 -0.064 H72 YZY 54 YZY H81 H81 H 0 1 N N N -3.857 10.042 37.548 -8.435 0.245 1.060 H81 YZY 55 YZY H82 H82 H 0 1 N N N -3.178 11.656 37.146 -8.220 1.080 -0.497 H82 YZY 56 YZY H91 H91 H 0 1 N N N -0.865 10.661 37.456 -10.178 -0.133 -1.417 H91 YZY 57 YZY H92 H92 H 0 1 N N N -1.647 9.051 37.608 -10.393 -0.968 0.140 H92 YZY 58 YZY H101 H101 H 0 0 N N N -2.412 9.078 35.372 -10.728 1.217 1.265 H101 YZY 59 YZY H102 H102 H 0 0 N N N -2.196 10.855 35.222 -10.513 2.052 -0.292 H102 YZY 60 YZY H111 H111 H 0 0 N N N 0.368 9.858 35.913 -12.471 0.839 -1.212 H111 YZY 61 YZY H112 H112 H 0 0 N N N -0.277 8.692 34.708 -12.685 0.004 0.345 H112 YZY 62 YZY H121 H121 H 0 0 N N N -1.053 11.228 33.763 -13.020 2.188 1.470 H121 YZY 63 YZY H122 H122 H 0 0 N N N 0.626 11.454 34.360 -12.806 3.023 -0.088 H122 YZY 64 YZY H131 H131 H 0 0 N N N 1.534 10.199 32.679 -14.763 1.811 -1.007 H131 YZY 65 YZY H132 H132 H 0 0 N N N 0.157 9.046 32.645 -14.978 0.976 0.550 H132 YZY 66 YZY H141 H141 H 0 0 N N N -0.560 10.103 30.788 -15.313 3.160 1.675 H141 YZY 67 YZY H142 H142 H 0 0 N N N -0.968 11.498 31.844 -15.098 3.995 0.117 H142 YZY 68 YZY H151 H151 H 0 0 N N N 1.818 11.197 30.666 -17.056 2.782 -0.803 H151 YZY 69 YZY H152 H152 H 0 0 N N N 0.474 11.883 29.691 -17.271 1.947 0.755 H152 YZY 70 YZY H161 H161 H 0 0 N N N 0.532 13.191 32.273 -17.606 4.132 1.880 H161 YZY 71 YZY H162 H162 H 0 0 N N N 2.181 13.217 31.560 -17.391 4.967 0.322 H162 YZY 72 YZY H171 H171 H 0 0 N N N 0.447 13.829 29.410 -19.348 3.754 -0.598 H171 YZY 73 YZY H172 H172 H 0 0 N N N -0.221 14.734 30.810 -19.563 2.919 0.960 H172 YZY 74 YZY H181 H181 H 0 0 N N N 1.355 16.124 29.511 -19.898 5.104 2.084 H181 YZY 75 YZY H182 H182 H 0 0 N N N 1.984 15.813 31.164 -19.684 5.938 0.527 H182 YZY 76 YZY H183 H183 H 0 0 N N N 2.652 14.907 29.764 -21.084 4.869 0.778 H183 YZY 77 YZY H191 H191 H 0 0 N N N -6.492 12.324 46.351 -0.194 -4.506 0.598 H191 YZY 78 YZY H192 H192 H 0 0 N N N -7.329 12.573 44.781 0.579 -5.320 -0.784 H192 YZY 79 YZY H211 H211 H 0 0 N N N -6.962 7.985 45.031 3.507 -2.142 -1.018 H211 YZY 80 YZY H212 H212 H 0 0 N N N -8.583 8.539 44.490 2.735 -1.328 0.363 H212 YZY 81 YZY H221 H221 H 0 0 N N N -7.123 9.594 42.485 4.074 -2.711 1.926 H221 YZY 82 YZY H222 H222 H 0 0 N N N -6.022 8.250 42.940 4.846 -3.525 0.545 H222 YZY 83 YZY H231 H231 H 0 0 N N N -8.033 6.698 42.884 5.743 -1.349 -0.236 H231 YZY 84 YZY H232 H232 H 0 0 N N N -8.993 8.062 42.216 4.971 -0.535 1.146 H232 YZY 85 YZY H241 H241 H 0 0 N N N -7.371 8.159 40.285 6.310 -1.917 2.709 H241 YZY 86 YZY H242 H242 H 0 0 N N N -6.603 6.667 40.925 7.083 -2.731 1.327 H242 YZY 87 YZY H251 H251 H 0 0 N N N -8.159 5.456 39.822 7.979 -0.555 0.547 H251 YZY 88 YZY H252 H252 H 0 0 N N N -9.410 6.163 40.900 7.207 0.259 1.929 H252 YZY 89 YZY H261 H261 H 0 0 N N N -9.358 8.204 39.267 8.546 -1.123 3.492 H261 YZY 90 YZY H262 H262 H 0 0 N N N -8.508 7.095 38.138 9.319 -1.937 2.110 H262 YZY 91 YZY H271 H271 H 0 0 N N N -10.453 5.636 37.988 10.215 0.239 1.329 H271 YZY 92 YZY H272 H272 H 0 0 N N N -11.287 6.518 39.312 9.443 1.053 2.711 H272 YZY 93 YZY H281 H281 H 0 0 N N N -10.502 7.914 36.783 10.944 -0.481 4.262 H281 YZY 94 YZY H291 H291 H 0 0 N N N -12.772 8.605 36.642 13.133 -0.521 3.297 H291 YZY 95 YZY H301 H301 H 0 0 N N N -13.749 6.358 37.997 12.845 -0.430 0.674 H301 YZY 96 YZY H302 H302 H 0 0 N N N -13.317 7.558 39.262 11.571 0.783 0.949 H302 YZY 97 YZY H311 H311 H 0 0 N N N -14.794 9.204 38.346 13.229 2.281 2.024 H311 YZY 98 YZY H312 H312 H 0 0 N N N -15.021 8.264 36.832 14.503 1.068 1.749 H312 YZY 99 YZY H321 H321 H 0 0 N N N -16.638 8.266 39.219 14.122 1.223 -0.696 H321 YZY 100 YZY H322 H322 H 0 0 N N N -16.888 7.359 37.689 12.849 2.435 -0.421 H322 YZY 101 YZY H331 H331 H 0 0 N N N -15.854 5.416 38.518 14.507 3.934 0.654 H331 YZY 102 YZY H332 H332 H 0 0 N N N -14.971 6.311 39.801 15.781 2.721 0.379 H332 YZY 103 YZY H341 H341 H 0 0 N N N -16.796 6.351 41.227 15.400 2.876 -2.067 H341 YZY 104 YZY H342 H342 H 0 0 N N N -17.987 6.310 39.883 14.126 4.088 -1.792 H342 YZY 105 YZY H351 H351 H 0 0 N N N -18.150 4.068 39.996 15.784 5.586 -0.717 H351 YZY 106 YZY H352 H352 H 0 0 N N N -16.366 3.878 39.910 17.058 4.374 -0.992 H352 YZY 107 YZY H361 H361 H 0 0 N N N -17.404 4.816 42.546 16.677 4.529 -3.437 H361 YZY 108 YZY H362 H362 H 0 0 N N N -17.930 3.166 42.070 15.404 5.741 -3.162 H362 YZY 109 YZY H371 H371 H 0 0 N N N -15.845 3.087 43.427 17.062 7.239 -2.088 H371 YZY 110 YZY H372 H372 H 0 0 N N N -15.546 2.496 41.757 18.336 6.027 -2.362 H372 YZY 111 YZY H373 H373 H 0 0 N N N -15.020 4.146 42.233 17.555 6.827 -3.747 H373 YZY 112 # 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 YZY O1 C1 SING N N 1 YZY C2 C1 SING N N 2 YZY C1 H11 SING N N 3 YZY C1 H12 SING N N 4 YZY O2 C2 SING N N 5 YZY C2 C19 SING N N 6 YZY C2 H21 SING N N 7 YZY C3 O2 SING N N 8 YZY C4 C3 SING N N 9 YZY C3 O3 DOUB N N 10 YZY C5 C4 SING N N 11 YZY C4 H41 SING N N 12 YZY C4 H42 SING N N 13 YZY C6 C5 SING N N 14 YZY C5 H51 SING N N 15 YZY C5 H52 SING N N 16 YZY C7 C6 SING N N 17 YZY C6 H61 SING N N 18 YZY C6 H62 SING N N 19 YZY C8 C7 SING N N 20 YZY C7 H71 SING N N 21 YZY C7 H72 SING N N 22 YZY C9 C8 SING N N 23 YZY C8 H81 SING N N 24 YZY C8 H82 SING N N 25 YZY C10 C9 SING N N 26 YZY C9 H91 SING N N 27 YZY C9 H92 SING N N 28 YZY C11 C10 SING N N 29 YZY C10 H101 SING N N 30 YZY C10 H102 SING N N 31 YZY C12 C11 SING N N 32 YZY C11 H111 SING N N 33 YZY C11 H112 SING N N 34 YZY C13 C12 SING N N 35 YZY C12 H121 SING N N 36 YZY C12 H122 SING N N 37 YZY C14 C13 SING N N 38 YZY C13 H131 SING N N 39 YZY C13 H132 SING N N 40 YZY C15 C14 SING N N 41 YZY C14 H141 SING N N 42 YZY C14 H142 SING N N 43 YZY C15 C16 SING N N 44 YZY C15 H151 SING N N 45 YZY C15 H152 SING N N 46 YZY C17 C16 SING N N 47 YZY C16 H161 SING N N 48 YZY C16 H162 SING N N 49 YZY C18 C17 SING N N 50 YZY C17 H171 SING N N 51 YZY C17 H172 SING N N 52 YZY C18 H181 SING N N 53 YZY C18 H182 SING N N 54 YZY C18 H183 SING N N 55 YZY O4 C19 SING N N 56 YZY C19 H191 SING N N 57 YZY C19 H192 SING N N 58 YZY O4 C20 SING N N 59 YZY C21 C20 SING N N 60 YZY C20 O5 DOUB N N 61 YZY C22 C21 SING N N 62 YZY C21 H211 SING N N 63 YZY C21 H212 SING N N 64 YZY C23 C22 SING N N 65 YZY C22 H221 SING N N 66 YZY C22 H222 SING N N 67 YZY C24 C23 SING N N 68 YZY C23 H231 SING N N 69 YZY C23 H232 SING N N 70 YZY C25 C24 SING N N 71 YZY C24 H241 SING N N 72 YZY C24 H242 SING N N 73 YZY C26 C25 SING N N 74 YZY C25 H251 SING N N 75 YZY C25 H252 SING N N 76 YZY C27 C26 SING N N 77 YZY C26 H261 SING N N 78 YZY C26 H262 SING N N 79 YZY C28 C27 SING N N 80 YZY C27 H271 SING N N 81 YZY C27 H272 SING N N 82 YZY C29 C28 DOUB N Z 83 YZY C28 H281 SING N N 84 YZY C29 C30 SING N N 85 YZY C29 H291 SING N N 86 YZY C31 C30 SING N N 87 YZY C30 H301 SING N N 88 YZY C30 H302 SING N N 89 YZY C31 C32 SING N N 90 YZY C31 H311 SING N N 91 YZY C31 H312 SING N N 92 YZY C32 C33 SING N N 93 YZY C32 H321 SING N N 94 YZY C32 H322 SING N N 95 YZY C33 C34 SING N N 96 YZY C33 H331 SING N N 97 YZY C33 H332 SING N N 98 YZY C34 C35 SING N N 99 YZY C34 H341 SING N N 100 YZY C34 H342 SING N N 101 YZY C35 C36 SING N N 102 YZY C35 H351 SING N N 103 YZY C35 H352 SING N N 104 YZY C36 C37 SING N N 105 YZY C36 H361 SING N N 106 YZY C36 H362 SING N N 107 YZY C37 H371 SING N N 108 YZY C37 H372 SING N N 109 YZY C37 H373 SING N N 110 YZY H1O O1 SING N N 111 # 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 YZY SMILES ACDLabs 12.01 "O=C(OC(CO)COC(=O)CCCCCCC\C=C/CCCCCCCC)CCCCCCCCCCCCCCC" YZY InChI InChI 1.03 "InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,35,38H,3-16,19-34H2,1-2H3/b18-17-/t35-/m0/s1" YZY InChIKey InChI 1.03 DOZKMFVMCATMEH-OZKTZCCCSA-N YZY SMILES_CANONICAL CACTVS 3.370 "CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCCCCCC" YZY SMILES CACTVS 3.370 "CCCCCCCCCCCCCCCC(=O)O[CH](CO)COC(=O)CCCCCCCC=CCCCCCCCC" YZY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\CCCCCCCC" YZY SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCCCCCC" # 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 YZY "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-(hexadecanoyloxy)-3-hydroxypropyl (9Z)-octadec-9-enoate" YZY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2S)-2-hexadecanoyloxy-3-oxidanyl-propyl] (Z)-octadec-9-enoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site YZY "Create component" 2012-12-17 RCSB YZY "Initial release" 2015-02-04 RCSB #