data_EMG # _chem_comp.id EMG _chem_comp.name "N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-[(6-phenylhexyl)amino]-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octan-2-yl]icosanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C46 H82 N2 O10" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "aGSA[20,6P]" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-19 _chem_comp.pdbx_modified_date 2021-03-13 _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 823.151 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EMG _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 6C6C _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 EMG O O1 O 0 1 N N N 13.979 -4.648 45.039 0.547 3.077 2.334 O EMG 1 EMG C46 C1 C 0 1 N N N 4.730 -10.646 39.404 21.329 -7.824 -0.957 C46 EMG 2 EMG C45 C2 C 0 1 N N N 4.014 -11.775 40.161 20.353 -7.089 -0.036 C45 EMG 3 EMG C44 C3 C 0 1 N N N 5.006 -12.114 41.254 19.094 -6.715 -0.821 C44 EMG 4 EMG C39 C4 C 0 1 N N N 4.328 -13.093 42.231 18.118 -5.980 0.100 C39 EMG 5 EMG C38 C5 C 0 1 N N N 5.421 -13.454 43.245 16.859 -5.606 -0.685 C38 EMG 6 EMG C37 C6 C 0 1 N N N 5.996 -14.830 42.901 15.883 -4.871 0.236 C37 EMG 7 EMG C36 C7 C 0 1 N N N 7.474 -14.868 43.317 14.624 -4.497 -0.549 C36 EMG 8 EMG C35 C8 C 0 1 N N N 8.308 -14.797 42.028 13.648 -3.763 0.372 C35 EMG 9 EMG C43 C9 C 0 1 N N N 9.736 -14.500 42.483 12.389 -3.388 -0.413 C43 EMG 10 EMG C42 C10 C 0 1 N N N 10.643 -14.346 41.268 11.414 -2.654 0.508 C42 EMG 11 EMG C41 C11 C 0 1 N N N 10.661 -12.874 40.768 10.155 -2.280 -0.277 C41 EMG 12 EMG C40 C12 C 0 1 N N N 12.137 -12.381 40.809 9.179 -1.545 0.644 C40 EMG 13 EMG C7 C13 C 0 1 N N N 12.166 -10.846 41.012 7.920 -1.171 -0.141 C7 EMG 14 EMG C6 C14 C 0 1 N N N 13.604 -10.374 40.733 6.944 -0.436 0.780 C6 EMG 15 EMG C5 C15 C 0 1 N N N 13.840 -8.871 41.063 5.685 -0.062 -0.005 C5 EMG 16 EMG C4 C16 C 0 1 N N N 13.665 -8.671 42.574 4.709 0.673 0.916 C4 EMG 17 EMG C3 C17 C 0 1 N N N 14.722 -7.703 43.172 3.450 1.047 0.131 C3 EMG 18 EMG C2 C18 C 0 1 N N N 14.232 -7.499 44.616 2.474 1.782 1.052 C2 EMG 19 EMG C1 C19 C 0 1 N N N 15.260 -6.693 45.437 1.216 2.156 0.267 C1 EMG 20 EMG C20 C20 C 0 1 N N N 15.083 -5.148 45.243 0.254 2.880 1.174 C20 EMG 21 EMG N2 N1 N 0 1 N N N 16.207 -4.400 45.371 -0.931 3.308 0.696 N2 EMG 22 EMG C27 C21 C 0 1 N N S 16.239 -2.909 45.230 -1.865 4.012 1.578 C27 EMG 23 EMG C28 C22 C 0 1 N N N 15.881 -2.256 46.559 -1.509 5.499 1.615 C28 EMG 24 EMG O4 O2 O 0 1 N N N 17.023 -1.449 46.943 -1.697 6.067 0.318 O4 EMG 25 EMG C31 C23 C 0 1 N N S 17.288 -1.040 48.310 -1.391 7.460 0.243 C31 EMG 26 EMG O9 O3 O 0 1 N N N 16.933 -1.993 49.320 0.021 7.646 0.368 O9 EMG 27 EMG C30 C24 C 0 1 N N R 17.579 -3.295 49.247 0.788 6.970 -0.630 C30 EMG 28 EMG C29 C25 C 0 1 N N N 17.019 -3.978 50.471 2.278 7.215 -0.380 C29 EMG 29 EMG O8 O4 O 0 1 N N N 15.827 -4.576 49.963 2.658 6.614 0.859 O8 EMG 30 EMG C34 C26 C 0 1 N N R 19.105 -3.204 49.266 0.408 7.504 -2.013 C34 EMG 31 EMG O7 O5 O 0 1 N N N 19.613 -3.228 50.615 0.726 8.895 -2.092 O7 EMG 32 EMG C33 C27 C 0 1 N N S 19.658 -1.971 48.452 -1.096 7.310 -2.231 C33 EMG 33 EMG O6 O6 O 0 1 N N N 20.962 -1.621 48.943 -1.473 7.872 -3.489 O6 EMG 34 EMG C32 C28 C 0 1 N N R 18.783 -0.708 48.446 -1.859 8.014 -1.105 C32 EMG 35 EMG O5 O7 O 0 1 N N N 19.210 0.100 47.318 -3.260 7.779 -1.258 O5 EMG 36 EMG C26 C29 C 0 1 N N S 17.656 -2.482 44.729 -3.291 3.842 1.050 C26 EMG 37 EMG O3 O8 O 0 1 N N N 17.670 -1.076 44.442 -4.187 4.632 1.834 O3 EMG 38 EMG C25 C30 C 0 1 N N R 18.126 -3.267 43.492 -3.697 2.369 1.141 C25 EMG 39 EMG O2 O9 O 0 1 N N N 19.270 -2.608 42.926 -2.801 1.579 0.356 O2 EMG 40 EMG C24 C31 C 0 1 N N N 16.985 -3.466 42.494 -5.122 2.199 0.613 C24 EMG 41 EMG C23 C32 C 0 1 N N N 17.502 -3.415 41.091 -5.573 0.752 0.819 C23 EMG 42 EMG C22 C33 C 0 1 N N N 18.587 -4.476 40.987 -6.999 0.581 0.291 C22 EMG 43 EMG C21 C34 C 0 1 N N N 18.036 -5.463 39.961 -7.443 -0.844 0.493 C21 EMG 44 EMG O1 O10 O 0 1 N N N 17.263 -6.357 40.311 -6.693 -1.646 1.009 O1 EMG 45 EMG N1 N2 N 0 1 N N N 18.480 -5.283 38.710 -8.674 -1.229 0.101 N1 EMG 46 EMG C19 C35 C 0 1 N N N 18.079 -6.120 37.600 -9.106 -2.615 0.298 C19 EMG 47 EMG C18 C36 C 0 1 N N N 18.837 -7.421 37.763 -10.531 -2.785 -0.230 C18 EMG 48 EMG C17 C37 C 0 1 N N N 20.225 -7.169 37.216 -10.982 -4.233 -0.024 C17 EMG 49 EMG C16 C38 C 0 1 N N N 20.249 -7.619 35.723 -12.408 -4.403 -0.552 C16 EMG 50 EMG C15 C39 C 0 1 N N N 20.357 -6.282 34.838 -12.859 -5.850 -0.347 C15 EMG 51 EMG C14 C40 C 0 1 N N N 21.542 -6.627 33.870 -14.285 -6.020 -0.874 C14 EMG 52 EMG C13 C41 C 0 1 Y N N 21.648 -5.791 32.613 -14.729 -7.446 -0.672 C13 EMG 53 EMG C12 C42 C 0 1 Y N N 20.954 -6.145 31.468 -14.494 -8.389 -1.655 C12 EMG 54 EMG C11 C43 C 0 1 Y N N 21.064 -5.335 30.342 -14.897 -9.698 -1.467 C11 EMG 55 EMG C10 C44 C 0 1 Y N N 21.849 -4.181 30.334 -15.534 -10.064 -0.296 C10 EMG 56 EMG C9 C45 C 0 1 Y N N 22.535 -3.830 31.489 -15.769 -9.121 0.687 C9 EMG 57 EMG C8 C46 C 0 1 Y N N 22.429 -4.633 32.628 -15.366 -7.812 0.499 C8 EMG 58 EMG H1 H1 H 0 1 N N N 4.099 -10.306 38.569 22.226 -8.090 -0.398 H1 EMG 59 EMG H2 H2 H 0 1 N N N 4.916 -9.806 40.089 20.856 -8.729 -1.339 H2 EMG 60 EMG H3 H3 H 0 1 N N N 5.688 -11.018 39.012 21.599 -7.176 -1.791 H3 EMG 61 EMG H4 H4 H 0 1 N N N 3.060 -11.428 40.584 20.082 -7.737 0.797 H4 EMG 62 EMG H5 H5 H 0 1 N N N 3.832 -12.640 39.506 20.825 -6.184 0.345 H5 EMG 63 EMG H6 H6 H 0 1 N N N 5.898 -12.584 40.815 19.365 -6.067 -1.655 H6 EMG 64 EMG H7 H7 H 0 1 N N N 5.299 -11.198 41.788 18.622 -7.620 -1.203 H7 EMG 65 EMG H8 H8 H 0 1 N N N 3.477 -12.611 42.734 17.847 -6.628 0.933 H8 EMG 66 EMG H9 H9 H 0 1 N N N 3.980 -13.991 41.700 18.590 -5.075 0.481 H9 EMG 67 EMG H10 H10 H 0 1 N N N 6.222 -12.701 43.206 17.130 -4.958 -1.519 H10 EMG 68 EMG H11 H11 H 0 1 N N N 4.990 -13.478 44.257 16.387 -6.511 -1.067 H11 EMG 69 EMG H12 H12 H 0 1 N N N 5.439 -15.609 43.443 15.612 -5.519 1.069 H12 EMG 70 EMG H13 H13 H 0 1 N N N 5.912 -15.005 41.818 16.355 -3.966 0.618 H13 EMG 71 EMG H14 H14 H 0 1 N N N 7.691 -15.802 43.856 14.895 -3.849 -1.383 H14 EMG 72 EMG H15 H15 H 0 1 N N N 7.706 -14.009 43.964 14.152 -5.403 -0.931 H15 EMG 73 EMG H16 H16 H 0 1 N N N 7.938 -13.994 41.374 13.378 -4.411 1.205 H16 EMG 74 EMG H17 H17 H 0 1 N N N 8.267 -15.756 41.490 14.121 -2.857 0.754 H17 EMG 75 EMG H18 H18 H 0 1 N N N 10.100 -15.329 43.108 12.660 -2.741 -1.247 H18 EMG 76 EMG H19 H19 H 0 1 N N N 9.747 -13.568 43.067 11.917 -4.294 -0.795 H19 EMG 77 EMG H20 H20 H 0 1 N N N 10.275 -14.996 40.460 11.143 -3.302 1.341 H20 EMG 78 EMG H21 H21 H 0 1 N N N 11.665 -14.645 41.542 11.886 -1.748 0.890 H21 EMG 79 EMG H22 H22 H 0 1 N N N 10.038 -12.248 41.423 10.425 -1.632 -1.111 H22 EMG 80 EMG H23 H23 H 0 1 N N N 10.277 -12.823 39.739 9.682 -3.185 -0.659 H23 EMG 81 EMG H24 H24 H 0 1 N N N 12.664 -12.870 41.642 8.908 -2.193 1.477 H24 EMG 82 EMG H25 H25 H 0 1 N N N 12.634 -12.634 39.861 9.651 -0.640 1.026 H25 EMG 83 EMG H26 H26 H 0 1 N N N 11.882 -10.598 42.045 8.191 -0.523 -0.975 H26 EMG 84 EMG H27 H27 H 0 1 N N N 11.468 -10.361 40.313 7.448 -2.076 -0.523 H27 EMG 85 EMG H28 H28 H 0 1 N N N 14.293 -10.977 41.343 6.673 -1.084 1.613 H28 EMG 86 EMG H29 H29 H 0 1 N N N 13.822 -10.535 39.667 7.416 0.469 1.162 H29 EMG 87 EMG H30 H30 H 0 1 N N N 14.859 -8.581 40.766 5.956 0.586 -0.839 H30 EMG 88 EMG H31 H31 H 0 1 N N N 13.110 -8.253 40.520 5.213 -0.967 -0.387 H31 EMG 89 EMG H32 H32 H 0 1 N N N 12.663 -8.258 42.762 4.438 0.025 1.750 H32 EMG 90 EMG H33 H33 H 0 1 N N N 13.759 -9.647 43.072 5.182 1.578 1.298 H33 EMG 91 EMG H34 H34 H 0 1 N N N 15.725 -8.155 43.156 3.721 1.695 -0.703 H34 EMG 92 EMG H35 H35 H 0 1 N N N 14.740 -6.750 42.623 2.978 0.142 -0.251 H35 EMG 93 EMG H36 H36 H 0 1 N N N 13.277 -6.953 44.599 2.204 1.134 1.885 H36 EMG 94 EMG H37 H37 H 0 1 N N N 14.084 -8.481 45.088 2.947 2.687 1.434 H37 EMG 95 EMG H38 H38 H 0 1 N N N 15.132 -6.934 46.502 1.486 2.804 -0.567 H38 EMG 96 EMG H39 H39 H 0 1 N N N 16.273 -6.978 45.116 0.743 1.251 -0.115 H39 EMG 97 EMG H40 H40 H 0 1 N N N 17.066 -4.872 45.571 -1.165 3.150 -0.232 H40 EMG 98 EMG H41 H41 H 0 1 N N N 15.500 -2.603 44.475 -1.798 3.596 2.584 H41 EMG 99 EMG H42 H42 H 0 1 N N N 14.990 -1.622 46.443 -2.154 6.009 2.332 H42 EMG 100 EMG H43 H43 H 0 1 N N N 15.687 -3.026 47.320 -0.468 5.616 1.916 H43 EMG 101 EMG H44 H44 H 0 1 N N N 16.733 -0.110 48.502 -1.900 7.988 1.049 H44 EMG 102 EMG H45 H45 H 0 1 N N N 17.257 -3.833 48.343 0.583 5.900 -0.584 H45 EMG 103 EMG H46 H46 H 0 1 N N N 17.714 -4.739 50.856 2.859 6.776 -1.191 H46 EMG 104 EMG H47 H47 H 0 1 N N N 16.793 -3.251 51.265 2.467 8.288 -0.337 H47 EMG 105 EMG H48 H48 H 0 1 N N N 15.384 -5.042 50.662 3.592 6.730 1.082 H48 EMG 106 EMG H49 H49 H 0 1 N N N 19.480 -4.101 48.752 0.961 6.960 -2.779 H49 EMG 107 EMG H50 H50 H 0 1 N N N 19.260 -3.981 51.073 0.511 9.300 -2.943 H50 EMG 108 EMG H51 H51 H 0 1 N N N 19.758 -2.301 47.408 -1.331 6.245 -2.222 H51 EMG 109 EMG H52 H52 H 0 1 N N N 21.515 -2.393 48.952 -2.415 7.784 -3.693 H52 EMG 110 EMG H53 H53 H 0 1 N N N 18.942 -0.159 49.386 -1.662 9.086 -1.147 H53 EMG 111 EMG H54 H54 H 0 1 N N N 20.134 0.303 47.405 -3.805 8.193 -0.575 H54 EMG 112 EMG H55 H55 H 0 1 N N N 18.367 -2.687 45.543 -3.335 4.167 0.011 H55 EMG 113 EMG H56 H56 H 0 1 N N N 17.380 -0.593 45.207 -4.145 4.449 2.783 H56 EMG 114 EMG H57 H57 H 0 1 N N N 18.435 -4.264 43.838 -3.653 2.044 2.180 H57 EMG 115 EMG H58 H58 H 0 1 N N N 19.942 -2.513 43.590 -2.788 1.814 -0.581 H58 EMG 116 EMG H59 H59 H 0 1 N N N 16.239 -2.670 42.634 -5.792 2.868 1.153 H59 EMG 117 EMG H60 H60 H 0 1 N N N 16.515 -4.445 42.671 -5.148 2.440 -0.450 H60 EMG 118 EMG H61 H61 H 0 1 N N N 17.922 -2.421 40.877 -4.904 0.082 0.279 H61 EMG 119 EMG H62 H62 H 0 1 N N N 16.691 -3.631 40.380 -5.548 0.511 1.882 H62 EMG 120 EMG H63 H63 H 0 1 N N N 18.747 -4.969 41.957 -7.669 1.251 0.831 H63 EMG 121 EMG H64 H64 H 0 1 N N N 19.533 -4.036 40.638 -7.024 0.822 -0.772 H64 EMG 122 EMG H65 H65 H 0 1 N N N 19.119 -4.534 38.535 -9.274 -0.588 -0.311 H65 EMG 123 EMG H66 H66 H 0 1 N N N 18.343 -5.641 36.645 -8.436 -3.284 -0.242 H66 EMG 124 EMG H67 H67 H 0 1 N N N 16.995 -6.303 37.631 -9.081 -2.856 1.361 H67 EMG 125 EMG H68 H68 H 0 1 N N N 18.343 -8.224 37.196 -11.201 -2.116 0.310 H68 EMG 126 EMG H69 H69 H 0 1 N N N 18.890 -7.701 38.825 -10.557 -2.544 -1.293 H69 EMG 127 EMG H70 H70 H 0 1 N N N 20.963 -7.748 37.791 -10.313 -4.902 -0.564 H70 EMG 128 EMG H71 H71 H 0 1 N N N 20.464 -6.098 37.286 -10.957 -4.473 1.039 H71 EMG 129 EMG H72 H72 H 0 1 N N N 19.325 -8.163 35.476 -13.078 -3.733 -0.012 H72 EMG 130 EMG H73 H73 H 0 1 N N N 21.118 -8.268 35.537 -12.433 -4.162 -1.615 H73 EMG 131 EMG H74 H74 H 0 1 N N N 20.592 -5.407 35.462 -12.189 -6.519 -0.887 H74 EMG 132 EMG H75 H75 H 0 1 N N N 19.427 -6.095 34.281 -12.834 -6.091 0.716 H75 EMG 133 EMG H76 H76 H 0 1 N N N 21.430 -7.678 33.565 -14.955 -5.351 -0.335 H76 EMG 134 EMG H77 H77 H 0 1 N N N 22.480 -6.506 34.432 -14.310 -5.779 -1.937 H77 EMG 135 EMG H78 H78 H 0 1 N N N 20.339 -7.033 31.449 -13.996 -8.104 -2.569 H78 EMG 136 EMG H79 H79 H 0 1 N N N 20.525 -5.608 29.447 -14.714 -10.435 -2.235 H79 EMG 137 EMG H80 H80 H 0 1 N N N 21.922 -3.572 29.445 -15.849 -11.086 -0.149 H80 EMG 138 EMG H81 H81 H 0 1 N N N 23.148 -2.941 31.507 -16.267 -9.406 1.602 H81 EMG 139 EMG H82 H82 H 0 1 N N N 22.956 -4.355 33.529 -15.546 -7.076 1.269 H82 EMG 140 # # 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 EMG C10 C11 DOUB Y N 1 EMG C10 C9 SING Y N 2 EMG C11 C12 SING Y N 3 EMG C12 C13 DOUB Y N 4 EMG C9 C8 DOUB Y N 5 EMG C13 C8 SING Y N 6 EMG C13 C14 SING N N 7 EMG C14 C15 SING N N 8 EMG C15 C16 SING N N 9 EMG C16 C17 SING N N 10 EMG C17 C18 SING N N 11 EMG C19 C18 SING N N 12 EMG C19 N1 SING N N 13 EMG N1 C21 SING N N 14 EMG C46 C45 SING N N 15 EMG C21 O1 DOUB N N 16 EMG C21 C22 SING N N 17 EMG C45 C44 SING N N 18 EMG C6 C7 SING N N 19 EMG C6 C5 SING N N 20 EMG C41 C40 SING N N 21 EMG C41 C42 SING N N 22 EMG C40 C7 SING N N 23 EMG C22 C23 SING N N 24 EMG C5 C4 SING N N 25 EMG C23 C24 SING N N 26 EMG C44 C39 SING N N 27 EMG C42 C43 SING N N 28 EMG C35 C43 SING N N 29 EMG C35 C36 SING N N 30 EMG C39 C38 SING N N 31 EMG C24 C25 SING N N 32 EMG C4 C3 SING N N 33 EMG C37 C38 SING N N 34 EMG C37 C36 SING N N 35 EMG O2 C25 SING N N 36 EMG C3 C2 SING N N 37 EMG C25 C26 SING N N 38 EMG O3 C26 SING N N 39 EMG C2 C1 SING N N 40 EMG C26 C27 SING N N 41 EMG O C20 DOUB N N 42 EMG C27 N2 SING N N 43 EMG C27 C28 SING N N 44 EMG C20 N2 SING N N 45 EMG C20 C1 SING N N 46 EMG C28 O4 SING N N 47 EMG O4 C31 SING N N 48 EMG O5 C32 SING N N 49 EMG C31 C32 SING N N 50 EMG C31 O9 SING N N 51 EMG C32 C33 SING N N 52 EMG C33 O6 SING N N 53 EMG C33 C34 SING N N 54 EMG C30 C34 SING N N 55 EMG C30 O9 SING N N 56 EMG C30 C29 SING N N 57 EMG C34 O7 SING N N 58 EMG O8 C29 SING N N 59 EMG C46 H1 SING N N 60 EMG C46 H2 SING N N 61 EMG C46 H3 SING N N 62 EMG C45 H4 SING N N 63 EMG C45 H5 SING N N 64 EMG C44 H6 SING N N 65 EMG C44 H7 SING N N 66 EMG C39 H8 SING N N 67 EMG C39 H9 SING N N 68 EMG C38 H10 SING N N 69 EMG C38 H11 SING N N 70 EMG C37 H12 SING N N 71 EMG C37 H13 SING N N 72 EMG C36 H14 SING N N 73 EMG C36 H15 SING N N 74 EMG C35 H16 SING N N 75 EMG C35 H17 SING N N 76 EMG C43 H18 SING N N 77 EMG C43 H19 SING N N 78 EMG C42 H20 SING N N 79 EMG C42 H21 SING N N 80 EMG C41 H22 SING N N 81 EMG C41 H23 SING N N 82 EMG C40 H24 SING N N 83 EMG C40 H25 SING N N 84 EMG C7 H26 SING N N 85 EMG C7 H27 SING N N 86 EMG C6 H28 SING N N 87 EMG C6 H29 SING N N 88 EMG C5 H30 SING N N 89 EMG C5 H31 SING N N 90 EMG C4 H32 SING N N 91 EMG C4 H33 SING N N 92 EMG C3 H34 SING N N 93 EMG C3 H35 SING N N 94 EMG C2 H36 SING N N 95 EMG C2 H37 SING N N 96 EMG C1 H38 SING N N 97 EMG C1 H39 SING N N 98 EMG N2 H40 SING N N 99 EMG C27 H41 SING N N 100 EMG C28 H42 SING N N 101 EMG C28 H43 SING N N 102 EMG C31 H44 SING N N 103 EMG C30 H45 SING N N 104 EMG C29 H46 SING N N 105 EMG C29 H47 SING N N 106 EMG O8 H48 SING N N 107 EMG C34 H49 SING N N 108 EMG O7 H50 SING N N 109 EMG C33 H51 SING N N 110 EMG O6 H52 SING N N 111 EMG C32 H53 SING N N 112 EMG O5 H54 SING N N 113 EMG C26 H55 SING N N 114 EMG O3 H56 SING N N 115 EMG C25 H57 SING N N 116 EMG O2 H58 SING N N 117 EMG C24 H59 SING N N 118 EMG C24 H60 SING N N 119 EMG C23 H61 SING N N 120 EMG C23 H62 SING N N 121 EMG C22 H63 SING N N 122 EMG C22 H64 SING N N 123 EMG N1 H65 SING N N 124 EMG C19 H66 SING N N 125 EMG C19 H67 SING N N 126 EMG C18 H68 SING N N 127 EMG C18 H69 SING N N 128 EMG C17 H70 SING N N 129 EMG C17 H71 SING N N 130 EMG C16 H72 SING N N 131 EMG C16 H73 SING N N 132 EMG C15 H74 SING N N 133 EMG C15 H75 SING N N 134 EMG C14 H76 SING N N 135 EMG C14 H77 SING N N 136 EMG C12 H78 SING N N 137 EMG C11 H79 SING N N 138 EMG C10 H80 SING N N 139 EMG C9 H81 SING N N 140 EMG C8 H82 SING N N 141 # # 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 EMG SMILES ACDLabs 12.01 "O=C(CCCCCCCCCCCCCCCCCCC)NC(COC1C(C(C(C(O1)CO)O)O)O)C(O)C(O)CCCC(=O)NCCCCCCc2ccccc2" EMG InChI InChI 1.03 "InChI=1S/C46H82N2O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-31-41(52)48-37(35-57-46-45(56)44(55)43(54)39(34-49)58-46)42(53)38(50)30-26-32-40(51)47-33-25-19-18-21-27-36-28-22-20-23-29-36/h20,22-23,28-29,37-39,42-46,49-50,53-56H,2-19,21,24-27,30-35H2,1H3,(H,47,51)(H,48,52)/t37-,38+,39+,42-,43-,44-,45+,46-/m0/s1" EMG InChIKey InChI 1.03 XSVXHEMLPLUNSG-DOWKDNTMSA-N EMG SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NCCCCCCc2ccccc2" EMG SMILES CACTVS 3.385 "CCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)[CH](O)CCCC(=O)NCCCCCCc2ccccc2" EMG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCC(=O)NCCCCCCc2ccccc2)O)O" EMG SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCC(=O)NCCCCCCc2ccccc2)O)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 EMG "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-[(6-phenylhexyl)amino]-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octan-2-yl]icosanamide (non-preferred name)" EMG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(2~{S},3~{S},4~{R})-1-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)-8-oxidanylidene-8-(6-phenylhexylamino)octan-2-yl]icosanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EMG "Create component" 2018-01-19 RCSB EMG "Initial release" 2019-01-30 RCSB EMG "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id EMG _pdbx_chem_comp_synonyms.name "aGSA[20,6P]" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##