data_EIS # _chem_comp.id EIS _chem_comp.name "N-{(2S,3R,4E)-3-hydroxy-1-[(3-O-sulfo-beta-D-galactopyranosyl)oxy]octadec-4-en-2-yl}dodecanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C36 H69 N O11 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-09-13 _chem_comp.pdbx_modified_date 2013-04-05 _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 723.998 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EIS _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 4GXG _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 EIS C43 C43 C 0 1 N N R 35.816 -13.819 50.759 4.654 -2.266 -0.690 C43 EIS 1 EIS O O O 0 1 N N N 34.975 -13.283 49.769 3.358 -1.983 -0.160 O EIS 2 EIS C44 C44 C 0 1 N N R 36.295 -12.713 51.697 5.659 -2.391 0.458 C44 EIS 3 EIS O3 O3 O 0 1 N N N 36.966 -11.711 50.981 5.746 -1.146 1.154 O3 EIS 4 EIS C45 C45 C 0 1 N N S 37.255 -13.314 52.721 7.033 -2.754 -0.115 C45 EIS 5 EIS C46 C46 C 0 1 N N S 36.582 -14.485 53.438 6.911 -4.049 -0.924 C46 EIS 6 EIS O5 O5 O 0 1 N N N 35.613 -13.911 54.288 6.516 -5.117 -0.060 O5 EIS 7 EIS C47 C47 C 0 1 N N R 35.944 -15.495 52.483 5.857 -3.860 -2.018 C47 EIS 8 EIS C48 C48 C 0 1 N N N 35.087 -16.490 53.264 5.686 -5.168 -2.793 C48 EIS 9 EIS O7 O7 O 0 1 N N N 34.981 -17.733 52.604 4.790 -4.961 -3.886 O7 EIS 10 EIS O6 O6 O 0 1 N N N 35.146 -14.834 51.503 4.612 -3.494 -1.421 O6 EIS 11 EIS O1 O1 O 0 1 N N N 31.801 -12.638 49.031 0.540 -3.807 -0.305 O1 EIS 12 EIS C2 C2 C 0 1 N N R 32.838 -11.910 48.399 0.662 -2.604 0.455 C2 EIS 13 EIS C1 C1 C 0 1 N N S 33.789 -12.878 47.686 1.023 -1.446 -0.477 C1 EIS 14 EIS N N N 0 1 N N N 34.798 -12.205 46.871 1.127 -0.208 0.299 N EIS 15 EIS C C C 0 1 N N N 34.436 -13.830 48.685 2.363 -1.736 -1.156 C EIS 16 EIS C3 C3 C 0 1 N N N 32.214 -10.932 47.446 -0.647 -2.308 1.140 C3 EIS 17 EIS C4 C4 C 0 1 N N N 32.190 -9.505 47.800 -1.637 -3.163 1.061 C4 EIS 18 EIS C5 C5 C 0 1 N N N 30.948 -8.669 47.616 -2.946 -2.866 1.746 C5 EIS 19 EIS C6 C6 C 0 1 N N N 29.751 -9.345 48.279 -4.084 -2.943 0.726 C6 EIS 20 EIS C7 C7 C 0 1 N N N 28.960 -10.148 47.244 -5.413 -2.642 1.422 C7 EIS 21 EIS C8 C8 C 0 1 N N N 27.478 -10.180 47.556 -6.551 -2.718 0.402 C8 EIS 22 EIS C9 C9 C 0 1 N N N 26.761 -9.065 46.816 -7.880 -2.418 1.098 C9 EIS 23 EIS C10 C10 C 0 1 N N N 25.852 -8.293 47.757 -9.018 -2.494 0.078 C10 EIS 24 EIS C11 C11 C 0 1 N N N 24.873 -7.419 46.985 -10.347 -2.193 0.774 C11 EIS 25 EIS C12 C12 C 0 1 N N N 23.476 -8.030 46.936 -11.486 -2.269 -0.246 C12 EIS 26 EIS C13 C13 C 0 1 N N N 22.522 -7.452 47.982 -12.815 -1.969 0.450 C13 EIS 27 EIS C14 C14 C 0 1 N N N 21.959 -6.106 47.560 -13.953 -2.045 -0.570 C14 EIS 28 EIS C15 C15 C 0 1 N N N 22.761 -4.973 48.195 -15.282 -1.744 0.126 C15 EIS 29 EIS C16 C16 C 0 1 N N N 22.014 -3.643 48.116 -16.420 -1.820 -0.894 C16 EIS 30 EIS C17 C17 C 0 1 N N N 21.900 -2.967 49.482 -17.749 -1.520 -0.198 C17 EIS 31 EIS C29 C29 C 0 1 N N N 33.086 -3.786 36.596 0.273 14.714 -0.019 C29 EIS 32 EIS C28 C28 C 0 1 N N N 33.430 -4.387 37.948 0.165 13.422 -0.830 C28 EIS 33 EIS C27 C27 C 0 1 N N N 32.622 -5.659 38.225 0.427 12.223 0.084 C27 EIS 34 EIS C26 C26 C 0 1 N N N 32.934 -6.256 39.591 0.318 10.930 -0.726 C26 EIS 35 EIS C25 C25 C 0 1 N N N 34.053 -7.305 39.563 0.580 9.731 0.188 C25 EIS 36 EIS C24 C24 C 0 1 N N N 35.211 -6.964 40.510 0.472 8.438 -0.623 C24 EIS 37 EIS C23 C23 C 0 1 N N N 35.467 -8.070 41.537 0.733 7.240 0.291 C23 EIS 38 EIS C22 C22 C 0 1 N N N 36.439 -7.659 42.650 0.625 5.947 -0.520 C22 EIS 39 EIS C21 C21 C 0 1 N N N 36.851 -8.807 43.581 0.887 4.748 0.394 C21 EIS 40 EIS C20 C20 C 0 1 N N N 35.758 -9.401 44.492 0.778 3.455 -0.417 C20 EIS 41 EIS C19 C19 C 0 1 N N N 36.289 -10.666 45.185 1.040 2.256 0.497 C19 EIS 42 EIS C18 C18 C 0 1 N N N 35.245 -11.518 45.899 0.933 0.983 -0.302 C18 EIS 43 EIS O2 O2 O 0 1 N N N 34.394 -12.122 44.924 0.673 1.029 -1.485 O2 EIS 44 EIS S S S 0 1 N N N 38.894 -12.556 54.550 8.785 -1.709 1.288 S EIS 45 EIS O4 O4 O 0 1 N N N 37.837 -12.431 53.540 7.961 -2.945 0.955 O4 EIS 46 EIS O10 O10 O 0 1 N N N 38.337 -12.673 55.878 7.872 -0.748 2.036 O10 EIS 47 EIS O9 O9 O 0 1 N N N 39.769 -11.388 54.567 9.777 -2.125 2.216 O9 EIS 48 EIS O8 O8 O 0 1 N N N 39.595 -13.803 54.245 9.093 -1.086 0.048 O8 EIS 49 EIS H1 H1 H 0 1 N N N 36.704 -14.256 50.280 4.959 -1.458 -1.355 H1 EIS 50 EIS H2 H2 H 0 1 N N N 35.426 -12.295 52.227 5.333 -3.172 1.144 H2 EIS 51 EIS H3 H3 H 0 1 N N N 37.256 -11.033 51.580 4.909 -0.852 1.539 H3 EIS 52 EIS H4 H4 H 0 1 N N N 38.055 -13.773 52.122 7.382 -1.951 -0.763 H4 EIS 53 EIS H5 H5 H 0 1 N N N 37.343 -15.008 54.036 7.872 -4.286 -1.380 H5 EIS 54 EIS H6 H6 H 0 1 N N N 36.031 -13.288 54.871 6.419 -5.969 -0.507 H6 EIS 55 EIS H7 H7 H 0 1 N N N 36.751 -16.053 51.985 6.179 -3.073 -2.700 H7 EIS 56 EIS H8 H8 H 0 1 N N N 35.542 -16.651 54.252 6.654 -5.495 -3.173 H8 EIS 57 EIS H9 H9 H 0 1 N N N 34.079 -16.068 53.389 5.280 -5.933 -2.130 H9 EIS 58 EIS H10 H10 H 0 1 N N N 34.442 -18.321 53.120 4.634 -5.750 -4.423 H10 EIS 59 EIS H11 H11 H 0 1 N N N 32.178 -13.263 49.639 -0.080 -3.744 -1.045 H11 EIS 60 EIS H12 H12 H 0 1 N N N 33.414 -11.351 49.151 1.444 -2.725 1.204 H12 EIS 61 EIS H13 H13 H 0 1 N N N 33.172 -13.492 47.013 0.248 -1.335 -1.236 H13 EIS 62 EIS H14 H14 H 0 1 N N N 35.635 -12.402 47.382 1.334 -0.245 1.246 H14 EIS 63 EIS H15 H15 H 0 1 N N N 33.663 -14.538 49.018 2.658 -0.878 -1.759 H15 EIS 64 EIS H16 H16 H 0 1 N N N 35.231 -14.377 48.157 2.264 -2.613 -1.795 H16 EIS 65 EIS H17 H17 H 0 1 N N N 31.789 -11.272 46.513 -0.770 -1.391 1.697 H17 EIS 66 EIS H20 H20 H 0 1 N N N 33.081 -9.045 48.201 -1.514 -4.080 0.503 H20 EIS 67 EIS H21 H21 H 0 1 N N N 31.105 -7.681 48.072 -3.116 -3.598 2.536 H21 EIS 68 EIS H22 H22 H 0 1 N N N 30.747 -8.549 46.541 -2.912 -1.866 2.178 H22 EIS 69 EIS H23 H23 H 0 1 N N N 29.098 -8.577 48.720 -3.914 -2.211 -0.064 H23 EIS 70 EIS H24 H24 H 0 1 N N N 30.107 -10.022 49.070 -4.118 -3.943 0.294 H24 EIS 71 EIS H25 H25 H 0 1 N N N 29.341 -11.180 47.229 -5.583 -3.374 2.212 H25 EIS 72 EIS H26 H26 H 0 1 N N N 29.104 -9.690 46.254 -5.379 -1.642 1.854 H26 EIS 73 EIS H27 H27 H 0 1 N N N 27.332 -10.050 48.638 -6.381 -1.987 -0.388 H27 EIS 74 EIS H28 H28 H 0 1 N N N 27.062 -11.149 47.244 -6.585 -3.718 -0.030 H28 EIS 75 EIS H29 H29 H 0 1 N N N 27.506 -8.378 46.389 -8.050 -3.149 1.888 H29 EIS 76 EIS H30 H30 H 0 1 N N N 26.157 -9.500 46.006 -7.846 -1.417 1.530 H30 EIS 77 EIS H31 H31 H 0 1 N N N 25.286 -9.006 48.374 -8.848 -1.762 -0.712 H31 EIS 78 EIS H32 H32 H 0 1 N N N 26.468 -7.654 48.407 -9.052 -3.494 -0.354 H32 EIS 79 EIS H33 H33 H 0 1 N N N 25.243 -7.295 45.956 -10.518 -2.924 1.564 H33 EIS 80 EIS H34 H34 H 0 1 N N N 24.813 -6.435 47.474 -10.313 -1.193 1.206 H34 EIS 81 EIS H35 H35 H 0 1 N N N 23.051 -7.848 45.938 -11.315 -1.538 -1.036 H35 EIS 82 EIS H36 H36 H 0 1 N N N 23.563 -9.113 47.105 -11.520 -3.269 -0.678 H36 EIS 83 EIS H37 H37 H 0 1 N N N 21.689 -8.155 48.129 -12.985 -2.700 1.240 H37 EIS 84 EIS H38 H38 H 0 1 N N N 23.067 -7.327 48.929 -12.780 -0.968 0.882 H38 EIS 85 EIS H39 H39 H 0 1 N N N 22.011 -6.018 46.465 -13.782 -1.313 -1.360 H39 EIS 86 EIS H40 H40 H 0 1 N N N 20.910 -6.034 47.884 -13.987 -3.045 -1.002 H40 EIS 87 EIS H41 H41 H 0 1 N N N 22.947 -5.216 49.252 -15.452 -2.476 0.916 H41 EIS 88 EIS H42 H42 H 0 1 N N N 23.721 -4.875 47.667 -15.248 -0.744 0.558 H42 EIS 89 EIS H43 H43 H 0 1 N N N 22.555 -2.972 47.432 -16.250 -1.089 -1.684 H43 EIS 90 EIS H44 H44 H 0 1 N N N 21.002 -3.827 47.725 -16.454 -2.820 -1.326 H44 EIS 91 EIS H45 H45 H 0 1 N N N 21.357 -2.016 49.377 -17.715 -0.519 0.234 H45 EIS 92 EIS H46 H46 H 0 1 N N N 21.354 -3.626 50.173 -18.560 -1.574 -0.925 H46 EIS 93 EIS H47 H47 H 0 1 N N N 22.907 -2.772 49.880 -17.919 -2.251 0.591 H47 EIS 94 EIS H48 H48 H 0 1 N N N 33.685 -2.878 36.435 -0.463 14.702 0.785 H48 EIS 95 EIS H49 H49 H 0 1 N N N 33.307 -4.516 35.803 1.274 14.794 0.407 H49 EIS 96 EIS H50 H50 H 0 1 N N N 32.017 -3.529 36.570 0.087 15.568 -0.670 H50 EIS 97 EIS H51 H51 H 0 1 N N N 34.502 -4.634 37.966 -0.836 13.342 -1.255 H51 EIS 98 EIS H52 H52 H 0 1 N N N 33.211 -3.648 38.733 0.901 13.434 -1.633 H52 EIS 99 EIS H53 H53 H 0 1 N N N 31.551 -5.414 38.183 1.427 12.302 0.510 H53 EIS 100 EIS H54 H54 H 0 1 N N N 32.859 -6.404 37.451 -0.310 12.211 0.888 H54 EIS 101 EIS H55 H55 H 0 1 N N N 33.238 -5.442 40.265 -0.682 10.851 -1.152 H55 EIS 102 EIS H56 H56 H 0 1 N N N 32.021 -6.732 39.979 1.055 10.942 -1.530 H56 EIS 103 EIS H57 H57 H 0 1 N N N 33.631 -8.277 39.859 1.580 9.810 0.613 H57 EIS 104 EIS H58 H58 H 0 1 N N N 34.446 -7.373 38.538 -0.157 9.719 0.991 H58 EIS 105 EIS H59 H59 H 0 1 N N N 36.124 -6.817 39.914 -0.529 8.359 -1.049 H59 EIS 106 EIS H60 H60 H 0 1 N N N 34.968 -6.034 41.045 1.208 8.450 -1.427 H60 EIS 107 EIS H61 H61 H 0 1 N N N 34.507 -8.346 41.998 1.734 7.319 0.716 H61 EIS 108 EIS H62 H62 H 0 1 N N N 35.886 -8.941 41.013 -0.003 7.227 1.094 H62 EIS 109 EIS H63 H63 H 0 1 N N N 37.347 -7.252 42.182 -0.375 5.867 -0.946 H63 EIS 110 EIS H64 H64 H 0 1 N N N 35.958 -6.878 43.257 1.362 5.959 -1.324 H64 EIS 111 EIS H65 H65 H 0 1 N N N 37.236 -9.622 42.951 1.887 4.827 0.819 H65 EIS 112 EIS H66 H66 H 0 1 N N N 37.657 -8.434 44.230 0.150 4.736 1.197 H66 EIS 113 EIS H67 H67 H 0 1 N N N 35.474 -8.659 45.253 -0.222 3.376 -0.843 H67 EIS 114 EIS H68 H68 H 0 1 N N N 34.877 -9.659 43.885 1.515 3.467 -1.220 H68 EIS 115 EIS H69 H69 H 0 1 N N N 36.771 -11.293 44.420 2.040 2.335 0.923 H69 EIS 116 EIS H70 H70 H 0 1 N N N 37.037 -10.355 45.929 0.303 2.244 1.300 H70 EIS 117 EIS H18 H18 H 0 1 N N N 38.672 -11.973 56.425 8.301 0.079 2.297 H18 EIS 118 # 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 EIS C29 C28 SING N N 1 EIS C28 C27 SING N N 2 EIS C27 C26 SING N N 3 EIS C25 C26 SING N N 4 EIS C25 C24 SING N N 5 EIS C24 C23 SING N N 6 EIS C23 C22 SING N N 7 EIS C22 C21 SING N N 8 EIS C21 C20 SING N N 9 EIS C20 C19 SING N N 10 EIS O2 C18 DOUB N N 11 EIS C19 C18 SING N N 12 EIS C18 N SING N N 13 EIS C9 C8 SING N N 14 EIS C9 C10 SING N N 15 EIS N C1 SING N N 16 EIS C12 C11 SING N N 17 EIS C12 C13 SING N N 18 EIS C11 C10 SING N N 19 EIS C7 C8 SING N N 20 EIS C7 C6 SING N N 21 EIS C3 C4 DOUB N E 22 EIS C3 C2 SING N N 23 EIS C14 C13 SING N N 24 EIS C14 C15 SING N N 25 EIS C5 C4 SING N N 26 EIS C5 C6 SING N N 27 EIS C1 C2 SING N N 28 EIS C1 C SING N N 29 EIS C16 C15 SING N N 30 EIS C16 C17 SING N N 31 EIS C2 O1 SING N N 32 EIS C O SING N N 33 EIS O C43 SING N N 34 EIS C43 O6 SING N N 35 EIS C43 C44 SING N N 36 EIS O3 C44 SING N N 37 EIS O6 C47 SING N N 38 EIS C44 C45 SING N N 39 EIS C47 C48 SING N N 40 EIS C47 C46 SING N N 41 EIS O7 C48 SING N N 42 EIS C45 C46 SING N N 43 EIS C45 O4 SING N N 44 EIS C46 O5 SING N N 45 EIS O4 S SING N N 46 EIS O8 S DOUB N N 47 EIS S O9 DOUB N N 48 EIS S O10 SING N N 49 EIS C43 H1 SING N N 50 EIS C44 H2 SING N N 51 EIS O3 H3 SING N N 52 EIS C45 H4 SING N N 53 EIS C46 H5 SING N N 54 EIS O5 H6 SING N N 55 EIS C47 H7 SING N N 56 EIS C48 H8 SING N N 57 EIS C48 H9 SING N N 58 EIS O7 H10 SING N N 59 EIS O1 H11 SING N N 60 EIS C2 H12 SING N N 61 EIS C1 H13 SING N N 62 EIS N H14 SING N N 63 EIS C H15 SING N N 64 EIS C H16 SING N N 65 EIS C3 H17 SING N N 66 EIS C4 H20 SING N N 67 EIS C5 H21 SING N N 68 EIS C5 H22 SING N N 69 EIS C6 H23 SING N N 70 EIS C6 H24 SING N N 71 EIS C7 H25 SING N N 72 EIS C7 H26 SING N N 73 EIS C8 H27 SING N N 74 EIS C8 H28 SING N N 75 EIS C9 H29 SING N N 76 EIS C9 H30 SING N N 77 EIS C10 H31 SING N N 78 EIS C10 H32 SING N N 79 EIS C11 H33 SING N N 80 EIS C11 H34 SING N N 81 EIS C12 H35 SING N N 82 EIS C12 H36 SING N N 83 EIS C13 H37 SING N N 84 EIS C13 H38 SING N N 85 EIS C14 H39 SING N N 86 EIS C14 H40 SING N N 87 EIS C15 H41 SING N N 88 EIS C15 H42 SING N N 89 EIS C16 H43 SING N N 90 EIS C16 H44 SING N N 91 EIS C17 H45 SING N N 92 EIS C17 H46 SING N N 93 EIS C17 H47 SING N N 94 EIS C29 H48 SING N N 95 EIS C29 H49 SING N N 96 EIS C29 H50 SING N N 97 EIS C28 H51 SING N N 98 EIS C28 H52 SING N N 99 EIS C27 H53 SING N N 100 EIS C27 H54 SING N N 101 EIS C26 H55 SING N N 102 EIS C26 H56 SING N N 103 EIS C25 H57 SING N N 104 EIS C25 H58 SING N N 105 EIS C24 H59 SING N N 106 EIS C24 H60 SING N N 107 EIS C23 H61 SING N N 108 EIS C23 H62 SING N N 109 EIS C22 H63 SING N N 110 EIS C22 H64 SING N N 111 EIS C21 H65 SING N N 112 EIS C21 H66 SING N N 113 EIS C20 H67 SING N N 114 EIS C20 H68 SING N N 115 EIS C19 H69 SING N N 116 EIS C19 H70 SING N N 117 EIS O10 H18 SING N N 118 # 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 EIS SMILES ACDLabs 12.01 "O=S(=O)(O)OC1C(O)C(OC(OCC(NC(=O)CCCCCCCCCCC)C(O)/C=C/CCCCCCCCCCCCC)C1O)CO" EIS InChI InChI 1.03 ;InChI=1S/C36H69NO11S/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(39)29(37-32(40)26-24-22-20-17-12-10-8-6-4-2)28-46-36-34(42)35(48-49(43,44)45)33(41)31(27-38)47-36/h23,25,29-31,33-36,38-39,41-42H,3-22,24,26-28H2,1-2H3,(H,37,40)(H,43,44,45)/b25-23+/t29-,30+,31+,33-,34+,35-,36+/m0/s1 ; EIS InChIKey InChI 1.03 FWVDYZZBQLRRDU-AZNTWQPMSA-N EIS SMILES_CANONICAL CACTVS 3.370 "CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[S](O)(=O)=O)[C@H]1O)NC(=O)CCCCCCCCCCC" EIS SMILES CACTVS 3.370 "CCCCCCCCCCCCCC=C[CH](O)[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O[S](O)(=O)=O)[CH]1O)NC(=O)CCCCCCCCCCC" EIS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCCCC=C[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)NC(=O)CCCCCCCCCCC)O" EIS SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)O)OS(=O)(=O)O)O)NC(=O)CCCCCCCCCCC)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 EIS "SYSTEMATIC NAME" ACDLabs 12.01 "N-{(2S,3R,4E)-3-hydroxy-1-[(3-O-sulfo-beta-D-galactopyranosyl)oxy]octadec-4-en-2-yl}dodecanamide" EIS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2R,3R,4S,5S,6R)-2-[(2S,3R)-2-(dodecanoylamino)-3-oxidanyl-octadec-4-enoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl] hydrogen sulfate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EIS "Create component" 2012-09-13 PDBJ EIS "Initial release" 2013-04-10 RCSB #