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                    2024-09-27 
_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 
_chem_comp.pdbx_pcm                              N 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 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 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 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 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 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 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 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 N N N 161.654 155.800 127.147 -1.398  -3.747 -2.145 CA  E87 8   
E87 C   C8  C 0 1 N N N 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 N N N 161.677 151.859 128.285 1.400   -1.224 1.770  CA4 E87 43  
E87 CA5 C37 C 0 1 N N N 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 
E87 "Modify PCM"       2024-09-27 PDBE 
# 
