data_ELG # _chem_comp.id ELG _chem_comp.name ;(5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-(3-pentylphenyl)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)te trahydro-2H-pyran-2-yl]oxy}octanamide ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H56 N2 O10" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "aGSA[8,P5m]" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-19 _chem_comp.pdbx_modified_date 2020-06-17 _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 640.805 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ELG _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 6C6H _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 ELG N N1 N 0 1 N N N 16.383 -4.319 45.671 -2.835 0.205 0.597 N ELG 1 ELG C C1 C 0 1 N N N 16.540 -2.087 46.728 -3.642 -1.760 1.809 C ELG 2 ELG O O1 O 0 1 N N N 18.034 -6.978 39.129 4.696 1.119 1.118 O ELG 3 ELG C25 C2 C 0 1 N N N 13.126 -10.206 39.993 -7.586 8.604 -1.849 C25 ELG 4 ELG C24 C3 C 0 1 N N N 14.067 -9.766 41.119 -7.236 7.614 -0.736 C24 ELG 5 ELG C23 C4 C 0 1 N N N 13.260 -9.094 42.232 -6.371 6.490 -1.308 C23 ELG 6 ELG C22 C5 C 0 1 N N N 14.034 -9.186 43.546 -6.021 5.499 -0.195 C22 ELG 7 ELG C21 C6 C 0 1 N N N 13.787 -7.948 44.412 -5.155 4.375 -0.767 C21 ELG 8 ELG C20 C7 C 0 1 N N N 15.105 -7.189 44.564 -4.806 3.384 0.346 C20 ELG 9 ELG C19 C8 C 0 1 N N N 15.098 -6.378 45.863 -3.940 2.260 -0.226 C19 ELG 10 ELG C30 C9 C 0 1 N N N 15.167 -4.885 45.529 -3.595 1.284 0.870 C30 ELG 11 ELG O2 O2 O 0 1 N N N 14.157 -4.283 45.165 -4.002 1.470 1.997 O2 ELG 12 ELG C1 C10 C 0 1 N N S 16.643 -2.881 45.405 -2.506 -0.746 1.661 C1 ELG 13 ELG OC1 O3 O 0 1 N N N 17.574 -2.530 47.621 -3.750 -2.533 0.613 OC1 ELG 14 ELG CG1 C11 C 0 1 N N S 17.540 -2.004 48.972 -4.787 -3.515 0.647 CG1 ELG 15 ELG OG O4 O 0 1 N N N 16.452 -2.557 49.782 -6.060 -2.865 0.611 OG ELG 16 ELG CG C12 C 0 1 N N R 16.518 -4.013 49.993 -6.264 -2.046 -0.542 CG ELG 17 ELG CG5 C13 C 0 1 N N N 15.271 -4.511 50.736 -7.640 -1.383 -0.459 CG5 ELG 18 ELG OG6 O5 O 0 1 N N N 14.109 -3.921 50.143 -7.670 -0.485 0.652 OG6 ELG 19 ELG CG4 C14 C 0 1 N N R 17.833 -4.410 50.727 -6.190 -2.913 -1.802 CG4 ELG 20 ELG OG5 O6 O 0 1 N N N 17.835 -4.006 52.112 -7.235 -3.887 -1.773 OG5 ELG 21 ELG CG3 C15 C 0 1 N N S 19.056 -3.800 49.990 -4.832 -3.621 -1.846 CG3 ELG 22 ELG OG4 O7 O 0 1 N N N 20.241 -3.994 50.771 -4.783 -4.489 -2.980 OG4 ELG 23 ELG CG2 C16 C 0 1 N N R 18.896 -2.295 49.664 -4.654 -4.441 -0.565 CG2 ELG 24 ELG OG3 O8 O 0 1 N N N 19.974 -1.896 48.808 -3.361 -5.048 -0.562 OG3 ELG 25 ELG C2 C17 C 0 1 N N S 18.025 -2.632 44.724 -1.211 -1.480 1.305 C2 ELG 26 ELG O1 O9 O 0 1 N N N 18.119 -1.254 44.323 -0.957 -2.496 2.278 O1 ELG 27 ELG C3 C18 C 0 1 N N R 18.356 -3.569 43.522 -0.048 -0.486 1.291 C3 ELG 28 ELG O32 O10 O 0 1 N N N 19.680 -3.269 43.048 -0.303 0.530 0.318 O32 ELG 29 ELG C4 C19 C 0 1 N N N 17.336 -3.476 42.366 1.246 -1.220 0.935 C4 ELG 30 ELG C5 C20 C 0 1 N N N 17.981 -3.872 41.036 2.427 -0.253 1.042 C5 ELG 31 ELG C6 C21 C 0 1 N N N 17.302 -5.110 40.440 3.721 -0.987 0.686 C6 ELG 32 ELG C7 C22 C 0 1 N N N 18.183 -5.779 39.372 4.884 -0.034 0.791 C7 ELG 33 ELG N1 N2 N 0 1 N N N 19.025 -4.918 38.738 6.133 -0.463 0.522 N1 ELG 34 ELG C18 C23 C 0 1 Y N N 19.961 -5.252 37.829 7.200 0.443 0.524 C18 ELG 35 ELG C13 C24 C 0 1 Y N N 19.862 -6.271 36.857 8.243 0.292 -0.380 C13 ELG 36 ELG C17 C25 C 0 1 Y N N 21.130 -4.474 37.883 7.214 1.498 1.427 C17 ELG 37 ELG C16 C26 C 0 1 Y N N 22.200 -4.686 37.011 8.268 2.391 1.427 C16 ELG 38 ELG C15 C27 C 0 1 Y N N 22.098 -5.701 36.060 9.308 2.234 0.529 C15 ELG 39 ELG C14 C28 C 0 1 Y N N 20.937 -6.493 35.971 9.291 1.191 -0.379 C14 ELG 40 ELG C8 C29 C 0 1 N N N 20.833 -7.512 35.011 10.427 1.024 -1.355 C8 ELG 41 ELG C9 C30 C 0 1 N N N 21.577 -7.199 33.692 11.504 0.131 -0.737 C9 ELG 42 ELG C10 C31 C 0 1 N N N 20.732 -6.304 32.777 12.657 -0.038 -1.729 C10 ELG 43 ELG C11 C32 C 0 1 N N N 21.509 -5.984 31.499 13.734 -0.931 -1.110 C11 ELG 44 ELG C12 C33 C 0 1 N N N 21.819 -4.486 31.443 14.887 -1.100 -2.102 C12 ELG 45 ELG H1 H1 H 0 1 N N N 17.145 -4.894 45.969 -2.510 0.057 -0.305 H1 ELG 46 ELG H2 H2 H 0 1 N N N 16.664 -1.013 46.524 -3.433 -2.419 2.651 H2 ELG 47 ELG H3 H3 H 0 1 N N N 15.556 -2.262 47.187 -4.579 -1.231 1.986 H3 ELG 48 ELG H4 H4 H 0 1 N N N 13.709 -10.689 39.195 -8.135 8.088 -2.636 H4 ELG 49 ELG H5 H5 H 0 1 N N N 12.388 -10.919 40.390 -8.203 9.406 -1.441 H5 ELG 50 ELG H6 H6 H 0 1 N N N 12.605 -9.327 39.586 -6.669 9.026 -2.261 H6 ELG 51 ELG H7 H7 H 0 1 N N N 14.588 -10.646 41.525 -6.687 8.131 0.051 H7 ELG 52 ELG H8 H8 H 0 1 N N N 14.805 -9.054 40.721 -8.153 7.193 -0.323 H8 ELG 53 ELG H9 H9 H 0 1 N N N 13.093 -8.037 41.977 -6.920 5.973 -2.095 H9 ELG 54 ELG H10 H10 H 0 1 N N N 12.291 -9.602 42.341 -5.454 6.911 -1.721 H10 ELG 55 ELG H11 H11 H 0 1 N N N 13.707 -10.081 44.095 -5.472 6.016 0.592 H11 ELG 56 ELG H12 H12 H 0 1 N N N 15.109 -9.263 43.326 -6.938 5.078 0.218 H12 ELG 57 ELG H13 H13 H 0 1 N N N 13.040 -7.301 43.929 -5.705 3.858 -1.554 H13 ELG 58 ELG H14 H14 H 0 1 N N N 13.420 -8.256 45.402 -4.239 4.796 -1.180 H14 ELG 59 ELG H15 H15 H 0 1 N N N 15.938 -7.907 44.588 -4.256 3.901 1.133 H15 ELG 60 ELG H16 H16 H 0 1 N N N 15.233 -6.507 43.710 -5.722 2.963 0.758 H16 ELG 61 ELG H17 H17 H 0 1 N N N 14.174 -6.587 46.422 -4.489 1.743 -1.013 H17 ELG 62 ELG H18 H18 H 0 1 N N N 15.968 -6.658 46.475 -3.023 2.681 -0.639 H18 ELG 63 ELG H19 H19 H 0 1 N N N 15.864 -2.504 44.726 -2.372 -0.209 2.600 H19 ELG 64 ELG H20 H20 H 0 1 N N N 17.421 -0.912 48.924 -4.704 -4.101 1.563 H20 ELG 65 ELG H21 H21 H 0 1 N N N 16.534 -4.503 49.008 -5.492 -1.278 -0.584 H21 ELG 66 ELG H22 H22 H 0 1 N N N 15.209 -5.607 50.659 -7.833 -0.830 -1.378 H22 ELG 67 ELG H23 H23 H 0 1 N N N 15.332 -4.221 51.795 -8.405 -2.148 -0.329 H23 ELG 68 ELG H24 H24 H 0 1 N N N 13.332 -4.225 50.598 -8.514 -0.028 0.766 H24 ELG 69 ELG H25 H25 H 0 1 N N N 17.925 -5.505 50.674 -6.303 -2.284 -2.684 H25 ELG 70 ELG H26 H26 H 0 1 N N N 17.084 -4.384 52.554 -7.249 -4.472 -2.543 H26 ELG 71 ELG H27 H27 H 0 1 N N N 19.166 -4.335 49.035 -4.037 -2.879 -1.920 H27 ELG 72 ELG H28 H28 H 0 1 N N N 20.341 -4.917 50.972 -3.949 -4.971 -3.071 H28 ELG 73 ELG H29 H29 H 0 1 N N N 18.934 -1.729 50.606 -5.421 -5.215 -0.518 H29 ELG 74 ELG H30 H30 H 0 1 N N N 20.803 -2.076 49.236 -3.177 -5.580 0.224 H30 ELG 75 ELG H31 H31 H 0 1 N N N 18.792 -2.819 45.490 -1.311 -1.937 0.321 H31 ELG 76 ELG H32 H32 H 0 1 N N N 17.915 -0.694 45.063 -0.932 -2.171 3.188 H32 ELG 77 ELG H33 H33 H 0 1 N N N 18.338 -4.603 43.897 0.052 -0.029 2.275 H33 ELG 78 ELG H34 H34 H 0 1 N N N 20.296 -3.330 43.769 -0.403 0.195 -0.584 H34 ELG 79 ELG H35 H35 H 0 1 N N N 16.967 -2.442 42.294 1.394 -2.051 1.625 H35 ELG 80 ELG H36 H36 H 0 1 N N N 16.494 -4.152 42.573 1.179 -1.601 -0.084 H36 ELG 81 ELG H37 H37 H 0 1 N N N 19.045 -4.092 41.205 2.279 0.578 0.352 H37 ELG 82 ELG H38 H38 H 0 1 N N N 17.887 -3.035 40.328 2.493 0.128 2.061 H38 ELG 83 ELG H39 H39 H 0 1 N N N 16.350 -4.808 39.979 3.869 -1.818 1.376 H39 ELG 84 ELG H40 H40 H 0 1 N N N 17.107 -5.833 41.246 3.655 -1.368 -0.333 H40 ELG 85 ELG H41 H41 H 0 1 N N N 18.941 -3.948 38.968 6.293 -1.400 0.326 H41 ELG 86 ELG H42 H42 H 0 1 N N N 18.970 -6.876 36.792 8.234 -0.528 -1.083 H42 ELG 87 ELG H43 H43 H 0 1 N N N 21.203 -3.689 38.621 6.402 1.621 2.128 H43 ELG 88 ELG H44 H44 H 0 1 N N N 23.089 -4.076 37.072 8.280 3.211 2.129 H44 ELG 89 ELG H45 H45 H 0 1 N N N 22.920 -5.882 35.383 10.131 2.934 0.530 H45 ELG 90 ELG H46 H46 H 0 1 N N N 19.768 -7.666 34.781 10.054 0.564 -2.270 H46 ELG 91 ELG H47 H47 H 0 1 N N N 21.254 -8.435 35.437 10.853 2.000 -1.587 H47 ELG 92 ELG H48 H48 H 0 1 N N N 21.794 -8.143 33.170 11.877 0.592 0.178 H48 ELG 93 ELG H49 H49 H 0 1 N N N 22.520 -6.684 33.926 11.078 -0.845 -0.505 H49 ELG 94 ELG H50 H50 H 0 1 N N N 20.493 -5.368 33.302 12.285 -0.498 -2.644 H50 ELG 95 ELG H51 H51 H 0 1 N N N 19.800 -6.826 32.516 13.083 0.938 -1.960 H51 ELG 96 ELG H52 H52 H 0 1 N N N 20.905 -6.265 30.624 14.107 -0.470 -0.195 H52 ELG 97 ELG H53 H53 H 0 1 N N N 22.451 -6.552 31.492 13.308 -1.907 -0.878 H53 ELG 98 ELG H54 H54 H 0 1 N N N 22.378 -4.261 30.523 14.515 -1.561 -3.017 H54 ELG 99 ELG H55 H55 H 0 1 N N N 20.878 -3.916 31.449 15.313 -0.124 -2.334 H55 ELG 100 ELG H56 H56 H 0 1 N N N 22.424 -4.204 32.317 15.655 -1.737 -1.661 H56 ELG 101 # # 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 ELG C12 C11 SING N N 1 ELG C11 C10 SING N N 2 ELG C10 C9 SING N N 3 ELG C9 C8 SING N N 4 ELG C8 C14 SING N N 5 ELG C14 C15 DOUB Y N 6 ELG C14 C13 SING Y N 7 ELG C15 C16 SING Y N 8 ELG C13 C18 DOUB Y N 9 ELG C16 C17 DOUB Y N 10 ELG C18 C17 SING Y N 11 ELG C18 N1 SING N N 12 ELG N1 C7 SING N N 13 ELG O C7 DOUB N N 14 ELG C7 C6 SING N N 15 ELG C25 C24 SING N N 16 ELG C6 C5 SING N N 17 ELG C5 C4 SING N N 18 ELG C24 C23 SING N N 19 ELG C23 C22 SING N N 20 ELG C4 C3 SING N N 21 ELG O32 C3 SING N N 22 ELG C3 C2 SING N N 23 ELG C22 C21 SING N N 24 ELG O1 C2 SING N N 25 ELG C21 C20 SING N N 26 ELG C20 C19 SING N N 27 ELG C2 C1 SING N N 28 ELG O2 C30 DOUB N N 29 ELG C1 N SING N N 30 ELG C1 C SING N N 31 ELG C30 N SING N N 32 ELG C30 C19 SING N N 33 ELG C OC1 SING N N 34 ELG OC1 CG1 SING N N 35 ELG OG3 CG2 SING N N 36 ELG CG1 CG2 SING N N 37 ELG CG1 OG SING N N 38 ELG CG2 CG3 SING N N 39 ELG OG CG SING N N 40 ELG CG3 CG4 SING N N 41 ELG CG3 OG4 SING N N 42 ELG CG CG4 SING N N 43 ELG CG CG5 SING N N 44 ELG OG6 CG5 SING N N 45 ELG CG4 OG5 SING N N 46 ELG N H1 SING N N 47 ELG C H2 SING N N 48 ELG C H3 SING N N 49 ELG C25 H4 SING N N 50 ELG C25 H5 SING N N 51 ELG C25 H6 SING N N 52 ELG C24 H7 SING N N 53 ELG C24 H8 SING N N 54 ELG C23 H9 SING N N 55 ELG C23 H10 SING N N 56 ELG C22 H11 SING N N 57 ELG C22 H12 SING N N 58 ELG C21 H13 SING N N 59 ELG C21 H14 SING N N 60 ELG C20 H15 SING N N 61 ELG C20 H16 SING N N 62 ELG C19 H17 SING N N 63 ELG C19 H18 SING N N 64 ELG C1 H19 SING N N 65 ELG CG1 H20 SING N N 66 ELG CG H21 SING N N 67 ELG CG5 H22 SING N N 68 ELG CG5 H23 SING N N 69 ELG OG6 H24 SING N N 70 ELG CG4 H25 SING N N 71 ELG OG5 H26 SING N N 72 ELG CG3 H27 SING N N 73 ELG OG4 H28 SING N N 74 ELG CG2 H29 SING N N 75 ELG OG3 H30 SING N N 76 ELG C2 H31 SING N N 77 ELG O1 H32 SING N N 78 ELG C3 H33 SING N N 79 ELG O32 H34 SING N N 80 ELG C4 H35 SING N N 81 ELG C4 H36 SING N N 82 ELG C5 H37 SING N N 83 ELG C5 H38 SING N N 84 ELG C6 H39 SING N N 85 ELG C6 H40 SING N N 86 ELG N1 H41 SING N N 87 ELG C13 H42 SING N N 88 ELG C17 H43 SING N N 89 ELG C16 H44 SING N N 90 ELG C15 H45 SING N N 91 ELG C8 H46 SING N N 92 ELG C8 H47 SING N N 93 ELG C9 H48 SING N N 94 ELG C9 H49 SING N N 95 ELG C10 H50 SING N N 96 ELG C10 H51 SING N N 97 ELG C11 H52 SING N N 98 ELG C11 H53 SING N N 99 ELG C12 H54 SING N N 100 ELG C12 H55 SING N N 101 ELG C12 H56 SING N N 102 # # 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 ELG SMILES ACDLabs 12.01 "N(C(CCCCCCC)=O)C(COC1C(C(C(C(O1)CO)O)O)O)C(O)C(O)CCCC(=O)Nc2cccc(c2)CCCCC" ELG InChI InChI 1.03 "InChI=1S/C33H56N2O10/c1-3-5-7-8-10-17-28(39)35-24(21-44-33-32(43)31(42)30(41)26(20-36)45-33)29(40)25(37)16-12-18-27(38)34-23-15-11-14-22(19-23)13-9-6-4-2/h11,14-15,19,24-26,29-33,36-37,40-43H,3-10,12-13,16-18,20-21H2,1-2H3,(H,34,38)(H,35,39)/t24-,25+,26+,29-,30-,31-,32+,33-/m0/s1" ELG InChIKey InChI 1.03 MWUBFYCHOMPQMN-CQFDOILESA-N ELG SMILES_CANONICAL CACTVS 3.385 "CCCCCCCC(=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)Nc2cccc(CCCCC)c2" ELG SMILES CACTVS 3.385 "CCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)[CH](O)CCCC(=O)Nc2cccc(CCCCC)c2" ELG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCCC(=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)Nc2cccc(c2)CCCCC)O)O" ELG SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCC(=O)Nc2cccc(c2)CCCCC)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 ELG "SYSTEMATIC NAME" ACDLabs 12.01 "(5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-(3-pentylphenyl)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octanamide (non-preferred name)" ELG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(5~{R},6~{S},7~{S})-8-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-7-(octanoylamino)-5,6-bis(oxidanyl)-~{N}-(3-pentylphenyl)octanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ELG "Create component" 2018-01-19 RCSB ELG "Initial release" 2019-01-30 RCSB ELG "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ELG _pdbx_chem_comp_synonyms.name "aGSA[8,P5m]" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##