data_E87 # _chem_comp.id E87 _chem_comp.name "(2R)-3-{[(2R)-2-(decanoylamino)-3-hydroxypropyl]sulfanyl}propane-1,2-diyl ditetradecanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C44 H85 N O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-07 _chem_comp.pdbx_modified_date 2018-05-04 _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 756.214 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E87 _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 6BTM _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 E87 C2 C1 C 0 1 N N N 161.252 156.876 130.449 -4.714 -4.552 -0.411 C2 E87 1 E87 C10 C2 C 0 1 N N N 160.680 154.888 138.478 -14.464 -5.169 1.697 C10 E87 2 E87 C3 C3 C 0 1 N N N 161.588 156.257 131.758 -6.121 -4.185 -0.887 C3 E87 3 E87 C5 C4 C 0 1 N N N 160.383 155.811 133.737 -8.558 -4.339 -0.360 C5 E87 4 E87 C7 C5 C 0 1 N N N 160.210 156.028 136.147 -10.996 -4.494 0.167 C7 E87 5 E87 C8 C6 C 0 1 N N N 159.468 156.635 137.311 -12.026 -5.015 1.170 C8 E87 6 E87 N N1 N 0 1 N N N 161.186 155.557 128.468 -2.385 -4.247 -1.185 N E87 7 E87 CA C7 C 0 1 N N R 161.654 155.800 127.147 -1.398 -3.747 -2.145 CA E87 8 E87 C C8 C 0 1 N N N 161.089 156.946 126.423 -1.225 -4.765 -3.275 C E87 9 E87 O O1 O 0 1 N N N 160.478 157.751 127.253 -0.665 -5.970 -2.749 O E87 10 E87 CB C9 C 0 1 N N N 161.628 154.538 126.415 -0.058 -3.539 -1.438 CB E87 11 E87 SG S1 S 0 1 N N N 162.878 153.897 127.401 -0.262 -2.332 -0.099 SG E87 12 E87 C1 C10 C 0 1 N N N 161.903 156.123 129.367 -3.699 -4.039 -1.399 C1 E87 13 E87 C15 C11 C 0 1 N N N 161.992 152.141 130.605 -0.323 0.358 1.312 C15 E87 14 E87 C21 C12 C 0 1 N N N 161.312 152.164 131.928 -0.822 1.694 0.825 C21 E87 15 E87 C31 C13 C 0 1 N N N 162.050 151.359 132.972 -2.345 1.750 0.962 C31 E87 16 E87 C4 C14 C 0 1 N N N 160.642 156.877 132.734 -7.152 -4.707 0.116 C4 E87 17 E87 C41 C15 C 0 1 N N N 162.909 152.230 133.856 -2.852 3.106 0.468 C41 E87 18 E87 C51 C16 C 0 1 N N N 163.552 151.452 134.988 -4.374 3.162 0.605 C51 E87 19 E87 C6 C17 C 0 1 N N N 159.544 156.382 134.841 -9.589 -4.861 0.643 C6 E87 20 E87 C61 C18 C 0 1 N N N 162.777 151.584 136.294 -4.881 4.519 0.111 C61 E87 21 E87 C71 C19 C 0 1 N N N 162.935 150.400 137.253 -6.404 4.575 0.248 C71 E87 22 E87 C81 C20 C 0 1 N N N 161.655 149.592 137.478 -6.911 5.931 -0.246 C81 E87 23 E87 C9 C21 C 0 1 N N N 160.200 156.310 138.584 -13.433 -4.648 0.694 C9 E87 24 E87 CC1 C22 C 0 1 N N N 161.772 148.353 138.354 -8.434 5.987 -0.110 CC1 E87 25 E87 O1 O2 O 0 1 N N N 163.041 151.668 130.556 -1.105 -0.465 1.725 O1 E87 26 E87 O11 O3 O 0 1 N N N 162.866 149.085 126.776 5.365 -0.842 2.831 O11 E87 27 E87 O2 O4 O 0 1 N N N 163.074 156.088 129.339 -4.065 -3.438 -2.387 O2 E87 28 E87 O21 O5 O 0 1 N N N 161.572 152.725 129.370 0.991 0.082 1.286 O21 E87 29 E87 C90 C23 C 0 1 N N N 161.771 147.099 137.521 -8.941 7.343 -0.604 C90 E87 30 E87 C91 C24 C 0 1 N N N 166.458 148.132 135.937 15.811 1.388 -0.875 C91 E87 31 E87 C92 C25 C 0 1 N N N 161.821 145.838 138.358 -10.464 7.399 -0.467 C92 E87 32 E87 C93 C26 C 0 1 N N N 166.892 148.288 137.385 17.185 1.465 -0.207 C93 E87 33 E87 C94 C27 C 0 1 N N N 160.994 145.924 139.619 -10.971 8.756 -0.961 C94 E87 34 E87 C95 C28 C 0 1 N N N 166.027 147.415 138.274 18.243 1.817 -1.255 C95 E87 35 E87 C96 C29 C 0 1 N N N 160.636 144.554 140.147 -12.493 8.812 -0.824 C96 E87 36 E87 C97 C30 C 0 1 N N N 166.687 147.178 139.610 19.617 1.893 -0.587 C97 E87 37 E87 C98 C31 C 0 1 N N N 161.495 143.496 139.517 -13.000 10.168 -1.318 C98 E87 38 E87 C99 C32 C 0 1 N N N 165.850 146.290 140.493 20.674 2.246 -1.635 C99 E87 39 E87 CA1 C33 C 0 1 N N N 163.139 148.863 127.903 5.042 -0.673 1.679 CA1 E87 40 E87 CA2 C34 C 0 1 N N N 161.586 150.422 128.658 2.806 -1.130 2.366 CA2 E87 41 E87 CA3 C35 C 0 1 N N N 163.702 147.607 128.441 6.083 -0.326 0.647 CA3 E87 42 E87 CA4 C36 C 0 1 N N R 161.677 151.859 128.285 1.400 -1.224 1.770 CA4 E87 43 E87 CA5 C37 C 0 1 N N N 165.157 147.604 128.123 7.457 -0.249 1.314 CA5 E87 44 E87 CA6 C38 C 0 1 N N N 162.879 152.172 127.467 1.404 -2.220 0.608 CA6 E87 45 E87 CA7 C39 C 0 1 N N N 165.849 147.048 129.330 8.515 0.103 0.266 CA7 E87 46 E87 CA8 C40 C 0 1 N N N 165.210 147.531 130.604 9.889 0.179 0.934 CA8 E87 47 E87 CA9 C41 C 0 1 N N N 166.289 147.435 131.653 10.947 0.531 -0.114 CA9 E87 48 E87 CB2 C42 C 0 1 N N N 166.170 148.369 132.826 12.321 0.608 0.554 CB2 E87 49 E87 CB3 C43 C 0 1 N N N 167.401 148.027 133.627 13.379 0.960 -0.494 CB3 E87 50 E87 CB4 C44 C 0 1 N N N 167.478 148.706 134.976 14.753 1.036 0.173 CB4 E87 51 E87 OB1 O6 O 0 1 N N N 162.859 149.900 128.767 3.754 -0.794 1.319 OB1 E87 52 E87 H1 H1 H 0 1 N N N 161.606 157.917 130.435 -4.532 -4.102 0.565 H1 E87 53 E87 H2 H2 H 0 1 N N N 160.162 156.857 130.304 -4.629 -5.636 -0.332 H2 E87 54 E87 H3 H3 H 0 1 N N N 161.222 154.614 139.395 -15.466 -4.907 1.358 H3 E87 55 E87 H4 H4 H 0 1 N N N 159.817 154.218 138.349 -14.378 -6.253 1.776 H4 E87 56 E87 H5 H5 H 0 1 N N N 161.352 154.791 137.612 -14.281 -4.719 2.673 H5 E87 57 E87 H6 H6 H 0 1 N N N 161.443 155.167 131.719 -6.207 -3.101 -0.966 H6 E87 58 E87 H7 H7 H 0 1 N N N 162.629 156.479 132.035 -6.303 -4.636 -1.863 H7 E87 59 E87 H8 H8 H 0 1 N N N 159.849 154.976 133.260 -8.644 -3.256 -0.439 H8 E87 60 E87 H9 H9 H 0 1 N N N 161.337 155.449 134.147 -8.741 -4.790 -1.336 H9 E87 61 E87 H10 H10 H 0 1 N N N 160.223 154.934 136.260 -11.178 -4.944 -0.809 H10 E87 62 E87 H11 H11 H 0 1 N N N 161.242 156.409 136.140 -11.081 -3.410 0.088 H11 E87 63 E87 H12 H12 H 0 1 N N N 159.415 157.726 137.185 -11.941 -6.099 1.249 H12 E87 64 E87 H13 H13 H 0 1 N N N 158.450 156.221 137.355 -11.844 -4.564 2.146 H13 E87 65 E87 H14 H14 H 0 1 N N N 160.380 155.002 128.674 -2.092 -4.727 -0.394 H14 E87 66 E87 H15 H15 H 0 1 N N N 162.722 156.039 127.258 -1.742 -2.800 -2.560 H15 E87 67 E87 H16 H16 H 0 1 N N N 161.900 157.492 125.919 -2.196 -4.981 -3.721 H16 E87 68 E87 H17 H17 H 0 1 N N N 160.370 156.583 125.674 -0.559 -4.356 -4.034 H17 E87 69 E87 H18 H18 H 0 1 N N N 160.117 158.487 126.773 -0.527 -6.661 -3.411 H18 E87 70 E87 H19 H19 H 0 1 N N N 160.675 153.996 126.498 0.286 -4.486 -1.023 H19 E87 71 E87 H20 H20 H 0 1 N N N 161.904 154.634 125.354 0.677 -3.167 -2.153 H20 E87 72 E87 H21 H21 H 0 1 N N N 161.242 153.207 132.271 -0.374 2.488 1.422 H21 E87 73 E87 H22 H22 H 0 1 N N N 160.300 151.748 131.812 -0.546 1.826 -0.221 H22 E87 74 E87 H23 H23 H 0 1 N N N 161.315 150.832 133.599 -2.793 0.955 0.365 H23 E87 75 E87 H24 H24 H 0 1 N N N 162.693 150.625 132.465 -2.621 1.618 2.008 H24 E87 76 E87 H25 H25 H 0 1 N N N 161.098 157.757 133.212 -7.066 -5.790 0.195 H25 E87 77 E87 H26 H26 H 0 1 N N N 159.708 157.174 132.234 -6.969 -4.256 1.092 H26 E87 78 E87 H27 H27 H 0 1 N N N 163.703 152.681 133.243 -2.404 3.901 1.065 H27 E87 79 E87 H28 H28 H 0 1 N N N 162.281 153.024 134.286 -2.576 3.238 -0.578 H28 E87 80 E87 H29 H29 H 0 1 N N N 163.594 150.389 134.708 -4.822 2.368 0.008 H29 E87 81 E87 H30 H30 H 0 1 N N N 164.573 151.831 135.143 -4.650 3.030 1.651 H30 E87 82 E87 H31 H31 H 0 1 N N N 159.480 157.475 134.737 -9.503 -5.945 0.722 H31 E87 83 E87 H32 H32 H 0 1 N N N 158.533 155.950 134.806 -9.407 -4.410 1.619 H32 E87 84 E87 H33 H33 H 0 1 N N N 163.125 152.491 136.809 -4.434 5.313 0.708 H33 E87 85 E87 H34 H34 H 0 1 N N N 161.709 151.688 136.050 -4.605 4.651 -0.935 H34 E87 86 E87 H35 H35 H 0 1 N N N 163.700 149.725 136.842 -6.852 3.780 -0.349 H35 E87 87 E87 H36 H36 H 0 1 N N N 163.272 150.788 138.226 -6.680 4.443 1.294 H36 E87 88 E87 H37 H37 H 0 1 N N N 160.917 150.261 137.944 -6.463 6.726 0.351 H37 E87 89 E87 H38 H38 H 0 1 N N N 161.287 149.270 136.493 -6.635 6.063 -1.292 H38 E87 90 E87 H39 H39 H 0 1 N N N 161.057 156.988 138.708 -13.616 -5.098 -0.282 H39 E87 91 E87 H40 H40 H 0 1 N N N 159.523 156.415 139.444 -13.519 -3.564 0.615 H40 E87 92 E87 H41 H41 H 0 1 N N N 162.711 148.404 138.925 -8.882 5.192 -0.707 H41 E87 93 E87 H42 H42 H 0 1 N N N 160.920 148.323 139.050 -8.710 5.855 0.937 H42 E87 94 E87 H43 H43 H 0 1 N N N 160.854 147.081 136.914 -8.493 8.138 -0.007 H43 E87 95 E87 H44 H44 H 0 1 N N N 162.649 147.116 136.859 -8.665 7.476 -1.650 H44 E87 96 E87 H45 H45 H 0 1 N N N 165.501 148.656 135.794 15.571 2.353 -1.323 H45 E87 97 E87 H46 H46 H 0 1 N N N 166.327 147.062 135.719 15.825 0.621 -1.649 H46 E87 98 E87 H47 H47 H 0 1 N N N 161.446 145.001 137.751 -10.911 6.605 -1.064 H47 E87 99 E87 H48 H48 H 0 1 N N N 162.867 145.647 138.639 -10.740 7.267 0.579 H48 E87 100 E87 H49 H49 H 0 1 N N N 167.944 147.984 137.486 17.171 2.232 0.567 H49 E87 101 E87 H50 H50 H 0 1 N N N 166.783 149.340 137.688 17.425 0.501 0.242 H50 E87 102 E87 H51 H51 H 0 1 N N N 161.569 146.463 140.386 -10.523 9.550 -0.364 H51 E87 103 E87 H52 H52 H 0 1 N N N 160.067 146.475 139.401 -10.695 8.888 -2.007 H52 E87 104 E87 H53 H53 H 0 1 N N N 165.059 147.913 138.435 18.257 1.050 -2.029 H53 E87 105 E87 H54 H54 H 0 1 N N N 165.863 146.447 137.777 18.002 2.781 -1.704 H54 E87 106 E87 H55 H55 H 0 1 N N N 159.581 144.344 139.918 -12.941 8.017 -1.421 H55 E87 107 E87 H56 H56 H 0 1 N N N 160.785 144.538 141.237 -12.770 8.680 0.222 H56 E87 108 E87 H57 H57 H 0 1 N N N 167.664 146.699 139.446 19.603 2.661 0.187 H57 E87 109 E87 H58 H58 H 0 1 N N N 166.833 148.146 140.113 19.857 0.929 -0.139 H58 E87 110 E87 H59 H59 H 0 1 N N N 161.216 142.510 139.917 -12.724 10.300 -2.364 H59 E87 111 E87 H60 H60 H 0 1 N N N 161.347 143.505 138.427 -14.085 10.208 -1.221 H60 E87 112 E87 H61 H61 H 0 1 N N N 162.552 143.698 139.745 -12.553 10.963 -0.721 H61 E87 113 E87 H62 H62 H 0 1 N N N 166.362 146.141 141.455 20.434 3.210 -2.084 H62 E87 114 E87 H63 H63 H 0 1 N N N 164.873 146.763 140.668 21.653 2.300 -1.160 H63 E87 115 E87 H64 H64 H 0 1 N N N 165.703 145.317 140.001 20.688 1.478 -2.409 H64 E87 116 E87 H65 H65 H 0 1 N N N 161.065 150.324 129.622 2.823 -0.357 3.134 H65 E87 117 E87 H66 H66 H 0 1 N N N 161.029 149.875 127.883 3.078 -2.088 2.809 H66 E87 118 E87 H67 H67 H 0 1 N N N 163.554 147.564 129.530 6.097 -1.093 -0.127 H67 E87 119 E87 H68 H68 H 0 1 N N N 163.212 146.742 127.970 5.843 0.638 0.198 H68 E87 120 E87 H69 H69 H 0 1 N N N 160.812 152.055 127.634 0.702 -1.563 2.536 H69 E87 121 E87 H70 H70 H 0 1 N N N 165.354 146.971 127.245 7.443 0.518 2.088 H70 E87 122 E87 H71 H71 H 0 1 N N N 165.505 148.628 127.922 7.698 -1.214 1.763 H71 E87 123 E87 H72 H72 H 0 1 N N N 162.793 151.739 126.459 1.712 -3.201 0.971 H72 E87 124 E87 H73 H73 H 0 1 N N N 163.793 151.797 127.951 2.102 -1.882 -0.158 H73 E87 125 E87 H74 H74 H 0 1 N N N 165.796 145.950 129.298 8.529 -0.664 -0.508 H74 E87 126 E87 H75 H75 H 0 1 N N N 166.902 147.365 129.316 8.275 1.067 -0.182 H75 E87 127 E87 H76 H76 H 0 1 N N N 164.871 148.572 130.494 9.875 0.947 1.708 H76 E87 128 E87 H77 H77 H 0 1 N N N 164.355 146.893 130.872 10.129 -0.785 1.383 H77 E87 129 E87 H78 H78 H 0 1 N N N 166.285 146.406 132.043 10.961 -0.236 -0.888 H78 E87 130 E87 H79 H79 H 0 1 N N N 167.252 147.637 131.161 10.707 1.495 -0.563 H79 E87 131 E87 H80 H80 H 0 1 N N N 166.183 149.420 132.502 12.307 1.375 1.328 H80 E87 132 E87 H81 H81 H 0 1 N N N 165.253 148.174 133.401 12.561 -0.356 1.002 H81 E87 133 E87 H82 H82 H 0 1 N N N 167.415 146.939 133.788 13.393 0.193 -1.268 H82 E87 134 E87 H83 H83 H 0 1 N N N 168.285 148.322 133.042 13.139 1.924 -0.943 H83 E87 135 E87 H84 H84 H 0 1 N N N 168.485 148.561 135.393 14.993 0.072 0.622 H84 E87 136 E87 H85 H85 H 0 1 N N N 167.285 149.781 134.848 14.739 1.804 0.947 H85 E87 137 # 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 E87 CB CA SING N N 1 E87 CB SG SING N N 2 E87 C CA SING N N 3 E87 C O SING N N 4 E87 O11 CA1 DOUB N N 5 E87 CA N SING N N 6 E87 SG CA6 SING N N 7 E87 CA6 CA4 SING N N 8 E87 CA1 CA3 SING N N 9 E87 CA1 OB1 SING N N 10 E87 CA5 CA3 SING N N 11 E87 CA5 CA7 SING N N 12 E87 CA4 CA2 SING N N 13 E87 CA4 O21 SING N N 14 E87 N C1 SING N N 15 E87 CA2 OB1 SING N N 16 E87 CA7 CA8 SING N N 17 E87 O2 C1 DOUB N N 18 E87 C1 C2 SING N N 19 E87 O21 C15 SING N N 20 E87 C2 C3 SING N N 21 E87 O1 C15 DOUB N N 22 E87 CA8 CA9 SING N N 23 E87 C15 C21 SING N N 24 E87 CA9 CB2 SING N N 25 E87 C3 C4 SING N N 26 E87 C21 C31 SING N N 27 E87 C4 C5 SING N N 28 E87 CB2 CB3 SING N N 29 E87 C31 C41 SING N N 30 E87 CB3 CB4 SING N N 31 E87 C5 C6 SING N N 32 E87 C41 C51 SING N N 33 E87 C6 C7 SING N N 34 E87 CB4 C91 SING N N 35 E87 C51 C61 SING N N 36 E87 C91 C93 SING N N 37 E87 C7 C8 SING N N 38 E87 C61 C71 SING N N 39 E87 C71 C81 SING N N 40 E87 C8 C9 SING N N 41 E87 C93 C95 SING N N 42 E87 C81 CC1 SING N N 43 E87 C90 CC1 SING N N 44 E87 C90 C92 SING N N 45 E87 C95 C97 SING N N 46 E87 C92 C94 SING N N 47 E87 C10 C9 SING N N 48 E87 C98 C96 SING N N 49 E87 C97 C99 SING N N 50 E87 C94 C96 SING N N 51 E87 C2 H1 SING N N 52 E87 C2 H2 SING N N 53 E87 C10 H3 SING N N 54 E87 C10 H4 SING N N 55 E87 C10 H5 SING N N 56 E87 C3 H6 SING N N 57 E87 C3 H7 SING N N 58 E87 C5 H8 SING N N 59 E87 C5 H9 SING N N 60 E87 C7 H10 SING N N 61 E87 C7 H11 SING N N 62 E87 C8 H12 SING N N 63 E87 C8 H13 SING N N 64 E87 N H14 SING N N 65 E87 CA H15 SING N N 66 E87 C H16 SING N N 67 E87 C H17 SING N N 68 E87 O H18 SING N N 69 E87 CB H19 SING N N 70 E87 CB H20 SING N N 71 E87 C21 H21 SING N N 72 E87 C21 H22 SING N N 73 E87 C31 H23 SING N N 74 E87 C31 H24 SING N N 75 E87 C4 H25 SING N N 76 E87 C4 H26 SING N N 77 E87 C41 H27 SING N N 78 E87 C41 H28 SING N N 79 E87 C51 H29 SING N N 80 E87 C51 H30 SING N N 81 E87 C6 H31 SING N N 82 E87 C6 H32 SING N N 83 E87 C61 H33 SING N N 84 E87 C61 H34 SING N N 85 E87 C71 H35 SING N N 86 E87 C71 H36 SING N N 87 E87 C81 H37 SING N N 88 E87 C81 H38 SING N N 89 E87 C9 H39 SING N N 90 E87 C9 H40 SING N N 91 E87 CC1 H41 SING N N 92 E87 CC1 H42 SING N N 93 E87 C90 H43 SING N N 94 E87 C90 H44 SING N N 95 E87 C91 H45 SING N N 96 E87 C91 H46 SING N N 97 E87 C92 H47 SING N N 98 E87 C92 H48 SING N N 99 E87 C93 H49 SING N N 100 E87 C93 H50 SING N N 101 E87 C94 H51 SING N N 102 E87 C94 H52 SING N N 103 E87 C95 H53 SING N N 104 E87 C95 H54 SING N N 105 E87 C96 H55 SING N N 106 E87 C96 H56 SING N N 107 E87 C97 H57 SING N N 108 E87 C97 H58 SING N N 109 E87 C98 H59 SING N N 110 E87 C98 H60 SING N N 111 E87 C98 H61 SING N N 112 E87 C99 H62 SING N N 113 E87 C99 H63 SING N N 114 E87 C99 H64 SING N N 115 E87 CA2 H65 SING N N 116 E87 CA2 H66 SING N N 117 E87 CA3 H67 SING N N 118 E87 CA3 H68 SING N N 119 E87 CA4 H69 SING N N 120 E87 CA5 H70 SING N N 121 E87 CA5 H71 SING N N 122 E87 CA6 H72 SING N N 123 E87 CA6 H73 SING N N 124 E87 CA7 H74 SING N N 125 E87 CA7 H75 SING N N 126 E87 CA8 H76 SING N N 127 E87 CA8 H77 SING N N 128 E87 CA9 H78 SING N N 129 E87 CA9 H79 SING N N 130 E87 CB2 H80 SING N N 131 E87 CB2 H81 SING N N 132 E87 CB3 H82 SING N N 133 E87 CB3 H83 SING N N 134 E87 CB4 H84 SING N N 135 E87 CB4 H85 SING N N 136 # 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 E87 SMILES ACDLabs 12.01 "C(CCCCCCCC)C(NC(CO)CSCC(OC(CCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCC)=O" E87 InChI InChI 1.03 "InChI=1S/C44H85NO6S/c1-4-7-10-13-16-18-20-22-25-28-31-34-43(48)50-37-41(51-44(49)35-32-29-26-23-21-19-17-14-11-8-5-2)39-52-38-40(36-46)45-42(47)33-30-27-24-15-12-9-6-3/h40-41,46H,4-39H2,1-3H3,(H,45,47)/t40-,41-/m1/s1" E87 InChIKey InChI 1.03 XFKPIMKYVGTUPF-GYOJGHLZSA-N E87 SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](CO)NC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCC" E87 SMILES CACTVS 3.385 "CCCCCCCCCCCCCC(=O)OC[CH](CSC[CH](CO)NC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCC" E87 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](CO)NC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCC" E87 SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCCCCC(=O)OCC(CSCC(CO)NC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCC" # 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 E87 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-3-{[(2R)-2-(decanoylamino)-3-hydroxypropyl]sulfanyl}propane-1,2-diyl ditetradecanoate" E87 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(2~{R})-3-[(2~{R})-2-(decanoylamino)-3-oxidanyl-propyl]sulfanyl-2-tetradecanoyloxy-propyl] tetradecanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E87 "Create component" 2017-12-07 RCSB E87 "Initial release" 2018-05-09 RCSB #