data_E6Y # _chem_comp.id E6Y _chem_comp.name "(5S,8S,10R)-8-[(1R)-2-{[1-(3-tert-butylphenyl)cyclopropyl]amino}-1-hydroxyethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H51 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-04 _chem_comp.pdbx_modified_date 2020-05-29 _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 529.754 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E6Y _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 5QD9 _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 E6Y C2 C1 C 0 1 N N S 27.328 5.705 16.209 -1.268 -2.605 -1.544 C2 E6Y 1 E6Y C4 C2 C 0 1 N N N 28.388 5.952 15.126 -0.520 -1.317 -1.320 C4 E6Y 2 E6Y C12 C3 C 0 1 N N R 31.196 8.387 15.790 -2.269 2.461 0.262 C12 E6Y 3 E6Y C14 C4 C 0 1 N N N 32.224 9.265 16.527 -3.267 3.586 -0.044 C14 E6Y 4 E6Y C17 C5 C 0 1 N N N 31.626 10.408 17.351 -4.377 3.643 1.001 C17 E6Y 5 E6Y C20 C6 C 0 1 N N N 30.581 9.966 18.344 -5.681 3.111 0.405 C20 E6Y 6 E6Y C23 C7 C 0 1 N N N 31.114 9.075 19.460 -6.221 1.957 1.250 C23 E6Y 7 E6Y C26 C8 C 0 1 N N N 30.127 8.815 20.551 -6.602 0.790 0.338 C26 E6Y 8 E6Y C29 C9 C 0 1 N N N 28.729 9.051 20.096 -6.144 -0.532 0.959 C29 E6Y 9 E6Y C33 C10 C 0 1 N N N 26.862 7.806 19.335 -4.642 -2.277 0.266 C33 E6Y 10 E6Y C36 C11 C 0 1 N N N 26.919 6.630 18.399 -3.527 -2.074 -0.738 C36 E6Y 11 E6Y C38 C12 C 0 1 N N N 30.593 9.120 14.601 -3.041 1.177 0.558 C38 E6Y 12 E6Y C42 C13 C 0 1 N N R 31.531 4.785 14.352 0.160 0.910 0.523 C42 E6Y 13 E6Y C46 C14 C 0 1 N N N 30.644 3.956 13.439 1.215 -0.199 0.496 C46 E6Y 14 E6Y C51 C15 C 0 1 N N N 30.733 2.074 11.969 3.011 -1.222 1.756 C51 E6Y 15 E6Y C52 C16 C 0 1 N N N 31.146 0.644 11.821 3.056 -2.112 3.000 C52 E6Y 16 E6Y C55 C17 C 0 1 N N N 29.867 0.953 12.538 2.499 -2.662 1.686 C55 E6Y 17 E6Y C58 C18 C 0 1 Y N N 30.665 2.806 10.649 4.319 -0.915 1.072 C58 E6Y 18 E6Y C59 C19 C 0 1 Y N N 31.852 3.146 10.004 4.478 0.276 0.390 C59 E6Y 19 E6Y C61 C20 C 0 1 Y N N 31.821 3.827 8.792 5.677 0.558 -0.238 C61 E6Y 20 E6Y C62 C21 C 0 1 Y N N 30.590 4.177 8.244 6.717 -0.352 -0.182 C62 E6Y 21 E6Y C64 C22 C 0 1 Y N N 29.408 3.851 8.888 6.558 -1.542 0.502 C64 E6Y 22 E6Y C66 C23 C 0 1 Y N N 29.445 3.161 10.082 5.360 -1.822 1.133 C66 E6Y 23 E6Y C68 C24 C 0 1 N N N 33.116 4.209 8.074 5.851 1.856 -0.983 C68 E6Y 24 E6Y C69 C25 C 0 1 N N N 33.994 2.979 7.836 7.233 1.887 -1.639 C69 E6Y 25 E6Y C7 C26 C 0 1 N N S 30.813 6.095 14.684 -0.447 1.067 -0.867 C7 E6Y 26 E6Y C73 C27 C 0 1 N N N 32.788 4.852 6.747 4.773 1.973 -2.062 C73 E6Y 27 E6Y C77 C28 C 0 1 N N N 33.913 5.224 8.917 5.724 3.026 -0.006 C77 E6Y 28 E6Y C82 C29 C 0 1 N N N 25.970 5.341 15.629 -1.750 -2.715 -2.984 C82 E6Y 29 E6Y C86 C30 C 0 1 N N N 27.525 8.184 16.574 -2.181 -3.642 0.595 C86 E6Y 30 E6Y C9 C31 C 0 1 N N N 31.796 7.031 15.371 -1.357 2.286 -0.948 C9 E6Y 31 E6Y N1 N1 N 0 1 N N N 27.249 6.851 17.115 -2.362 -2.751 -0.569 N1 E6Y 32 E6Y N49 N2 N 0 1 N N N 31.459 2.821 12.986 2.013 -0.145 1.728 N49 E6Y 33 E6Y N5 N3 N 0 1 N N N 29.659 5.867 15.547 -1.203 -0.137 -1.280 N5 E6Y 34 E6Y O32 O1 O 0 1 N N N 28.035 7.822 20.122 -5.738 -1.427 -0.079 O32 E6Y 35 E6Y O37 O2 O 0 1 N N N 26.707 5.504 18.827 -3.729 -1.309 -1.657 O37 E6Y 36 E6Y O44 O3 O 0 1 N N N 32.767 5.054 13.676 0.772 2.139 0.918 O44 E6Y 37 E6Y O81 O4 O 0 1 N N N 28.072 6.210 13.966 0.693 -1.351 -1.205 O81 E6Y 38 E6Y H1 H1 H 0 1 N N N 27.669 4.839 16.796 -0.554 -3.433 -1.367 H1 E6Y 39 E6Y H2 H2 H 0 1 N N N 30.380 8.178 16.497 -1.685 2.749 1.136 H2 E6Y 40 E6Y H3 H3 H 0 1 N N N 32.799 8.619 17.207 -2.731 4.538 -0.057 H3 E6Y 41 E6Y H4 H4 H 0 1 N N N 32.899 9.702 15.777 -3.700 3.415 -1.031 H4 E6Y 42 E6Y H5 H5 H 0 1 N N N 32.441 10.900 17.902 -4.112 3.094 1.896 H5 E6Y 43 E6Y H6 H6 H 0 1 N N N 31.164 11.128 16.660 -4.533 4.694 1.286 H6 E6Y 44 E6Y H7 H7 H 0 1 N N N 30.139 10.863 18.801 -6.419 3.916 0.382 H7 E6Y 45 E6Y H8 H8 H 0 1 N N N 29.803 9.410 17.801 -5.503 2.766 -0.614 H8 E6Y 46 E6Y H9 H9 H 0 1 N N N 31.408 8.110 19.022 -5.470 1.637 1.968 H9 E6Y 47 E6Y H10 H10 H 0 1 N N N 31.997 9.562 19.900 -7.109 2.293 1.791 H10 E6Y 48 E6Y H11 H11 H 0 1 N N N 30.224 7.769 20.878 -7.686 0.770 0.209 H11 E6Y 49 E6Y H12 H12 H 0 1 N N N 30.345 9.485 21.396 -6.126 0.915 -0.635 H12 E6Y 50 E6Y H13 H13 H 0 1 N N N 28.735 9.452 19.072 -5.312 -0.352 1.637 H13 E6Y 51 E6Y H14 H14 H 0 1 N N N 28.237 9.769 20.768 -6.971 -0.976 1.515 H14 E6Y 52 E6Y H15 H15 H 0 1 N N N 26.795 8.738 18.754 -4.971 -3.316 0.235 H15 E6Y 53 E6Y H16 H16 H 0 1 N N N 25.981 7.716 19.987 -4.289 -2.025 1.263 H16 E6Y 54 E6Y H17 H17 H 0 1 N N N 30.175 10.081 14.936 -3.645 0.907 -0.309 H17 E6Y 55 E6Y H18 H18 H 0 1 N N N 31.374 9.302 13.848 -2.339 0.373 0.777 H18 E6Y 56 E6Y H19 H19 H 0 1 N N N 29.794 8.507 14.159 -3.692 1.335 1.418 H19 E6Y 57 E6Y H20 H20 H 0 1 N N N 31.715 4.229 15.283 -0.623 0.649 1.235 H20 E6Y 58 E6Y H21 H21 H 0 1 N N N 30.317 4.557 12.578 0.721 -1.168 0.425 H21 E6Y 59 E6Y H22 H22 H 0 1 N N N 29.763 3.595 13.990 1.867 -0.059 -0.366 H22 E6Y 60 E6Y H23 H23 H 0 1 N N N 31.115 0.166 10.831 4.031 -2.475 3.325 H23 E6Y 61 E6Y H24 H24 H 0 1 N N N 32.010 0.264 12.385 2.345 -1.897 3.798 H24 E6Y 62 E6Y H25 H25 H 0 1 N N N 28.900 0.711 12.072 1.421 -2.810 1.619 H25 E6Y 63 E6Y H26 H26 H 0 1 N N N 29.795 0.809 13.626 3.108 -3.387 1.146 H26 E6Y 64 E6Y H27 H27 H 0 1 N N N 32.800 2.880 10.447 3.666 0.987 0.346 H27 E6Y 65 E6Y H28 H28 H 0 1 N N N 30.556 4.709 7.305 7.654 -0.132 -0.673 H28 E6Y 66 E6Y H29 H29 H 0 1 N N N 28.460 4.136 8.457 7.370 -2.253 0.545 H29 E6Y 67 E6Y H30 H30 H 0 1 N N N 28.523 2.895 10.579 5.236 -2.752 1.667 H30 E6Y 68 E6Y H31 H31 H 0 1 N N N 34.235 2.508 8.800 7.330 1.044 -2.323 H31 E6Y 69 E6Y H32 H32 H 0 1 N N N 33.454 2.260 7.202 7.353 2.819 -2.191 H32 E6Y 70 E6Y H33 H33 H 0 1 N N N 34.924 3.284 7.334 8.002 1.820 -0.869 H33 E6Y 71 E6Y H34 H34 H 0 1 N N N 30.482 6.561 13.744 0.380 1.209 -1.585 H34 E6Y 72 E6Y H35 H35 H 0 1 N N N 32.157 5.737 6.914 3.793 2.046 -1.590 H35 E6Y 73 E6Y H36 H36 H 0 1 N N N 33.719 5.155 6.247 4.954 2.864 -2.663 H36 E6Y 74 E6Y H37 H37 H 0 1 N N N 32.249 4.132 6.114 4.802 1.091 -2.703 H37 E6Y 75 E6Y H38 H38 H 0 1 N N N 34.164 4.777 9.890 6.531 2.979 0.724 H38 E6Y 76 E6Y H39 H39 H 0 1 N N N 34.839 5.493 8.388 5.784 3.966 -0.555 H39 E6Y 77 E6Y H40 H40 H 0 1 N N N 33.305 6.127 9.074 4.765 2.967 0.508 H40 E6Y 78 E6Y H41 H41 H 0 1 N N N 25.254 5.176 16.447 -2.385 -1.861 -3.221 H41 E6Y 79 E6Y H42 H42 H 0 1 N N N 25.613 6.161 14.989 -0.891 -2.727 -3.655 H42 E6Y 80 E6Y H43 H43 H 0 1 N N N 26.061 4.422 15.031 -2.320 -3.636 -3.108 H43 E6Y 81 E6Y H44 H44 H 0 1 N N N 27.425 8.933 17.374 -1.740 -3.080 1.418 H44 E6Y 82 E6Y H45 H45 H 0 1 N N N 28.548 8.212 16.171 -3.149 -4.038 0.903 H45 E6Y 83 E6Y H46 H46 H 0 1 N N N 26.809 8.409 15.770 -1.522 -4.467 0.323 H46 E6Y 84 E6Y H47 H47 H 0 1 N N N 32.176 6.529 16.273 -1.976 2.209 -1.850 H47 E6Y 85 E6Y H48 H48 H 0 1 N N N 32.630 7.222 14.679 -0.736 3.185 -1.054 H48 E6Y 86 E6Y H49 H49 H 0 1 N N N 31.656 2.222 13.762 1.421 -0.179 2.545 H49 E6Y 87 E6Y H51 H51 H 0 1 N N N 29.825 5.634 16.505 -2.139 -0.082 -1.549 H51 E6Y 88 E6Y H52 H52 H 0 1 N N N 33.330 5.573 14.239 1.480 2.433 0.328 H52 E6Y 89 # # 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 E6Y C73 C68 SING N N 1 E6Y C69 C68 SING N N 2 E6Y C68 C61 SING N N 3 E6Y C68 C77 SING N N 4 E6Y C62 C61 DOUB Y N 5 E6Y C62 C64 SING Y N 6 E6Y C61 C59 SING Y N 7 E6Y C64 C66 DOUB Y N 8 E6Y C59 C58 DOUB Y N 9 E6Y C66 C58 SING Y N 10 E6Y C58 C51 SING N N 11 E6Y C52 C51 SING N N 12 E6Y C52 C55 SING N N 13 E6Y C51 C55 SING N N 14 E6Y C51 N49 SING N N 15 E6Y N49 C46 SING N N 16 E6Y C46 C42 SING N N 17 E6Y O44 C42 SING N N 18 E6Y O81 C4 DOUB N N 19 E6Y C42 C7 SING N N 20 E6Y C38 C12 SING N N 21 E6Y C7 C9 SING N N 22 E6Y C7 N5 SING N N 23 E6Y C4 N5 SING N N 24 E6Y C4 C2 SING N N 25 E6Y C9 C12 SING N N 26 E6Y C82 C2 SING N N 27 E6Y C12 C14 SING N N 28 E6Y C2 N1 SING N N 29 E6Y C14 C17 SING N N 30 E6Y C86 N1 SING N N 31 E6Y N1 C36 SING N N 32 E6Y C17 C20 SING N N 33 E6Y C20 C23 SING N N 34 E6Y C36 O37 DOUB N N 35 E6Y C36 C33 SING N N 36 E6Y C33 O32 SING N N 37 E6Y C23 C26 SING N N 38 E6Y C29 O32 SING N N 39 E6Y C29 C26 SING N N 40 E6Y C2 H1 SING N N 41 E6Y C12 H2 SING N N 42 E6Y C14 H3 SING N N 43 E6Y C14 H4 SING N N 44 E6Y C17 H5 SING N N 45 E6Y C17 H6 SING N N 46 E6Y C20 H7 SING N N 47 E6Y C20 H8 SING N N 48 E6Y C23 H9 SING N N 49 E6Y C23 H10 SING N N 50 E6Y C26 H11 SING N N 51 E6Y C26 H12 SING N N 52 E6Y C29 H13 SING N N 53 E6Y C29 H14 SING N N 54 E6Y C33 H15 SING N N 55 E6Y C33 H16 SING N N 56 E6Y C38 H17 SING N N 57 E6Y C38 H18 SING N N 58 E6Y C38 H19 SING N N 59 E6Y C42 H20 SING N N 60 E6Y C46 H21 SING N N 61 E6Y C46 H22 SING N N 62 E6Y C52 H23 SING N N 63 E6Y C52 H24 SING N N 64 E6Y C55 H25 SING N N 65 E6Y C55 H26 SING N N 66 E6Y C59 H27 SING N N 67 E6Y C62 H28 SING N N 68 E6Y C64 H29 SING N N 69 E6Y C66 H30 SING N N 70 E6Y C69 H31 SING N N 71 E6Y C69 H32 SING N N 72 E6Y C69 H33 SING N N 73 E6Y C7 H34 SING N N 74 E6Y C73 H35 SING N N 75 E6Y C73 H36 SING N N 76 E6Y C73 H37 SING N N 77 E6Y C77 H38 SING N N 78 E6Y C77 H39 SING N N 79 E6Y C77 H40 SING N N 80 E6Y C82 H41 SING N N 81 E6Y C82 H42 SING N N 82 E6Y C82 H43 SING N N 83 E6Y C86 H44 SING N N 84 E6Y C86 H45 SING N N 85 E6Y C86 H46 SING N N 86 E6Y C9 H47 SING N N 87 E6Y C9 H48 SING N N 88 E6Y N49 H49 SING N N 89 E6Y N5 H51 SING N N 90 E6Y O44 H52 SING N N 91 # # 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 E6Y SMILES ACDLabs 12.01 "C3(N(C(COCCCCCCC(C)CC(C(CNC1(CC1)c2cc(ccc2)C(C)(C)C)O)NC3=O)=O)C)C" E6Y InChI InChI 1.03 "InChI=1S/C31H51N3O4/c1-22-12-9-7-8-10-17-38-21-28(36)34(6)23(2)29(37)33-26(18-22)27(35)20-32-31(15-16-31)25-14-11-13-24(19-25)30(3,4)5/h11,13-14,19,22-23,26-27,32,35H,7-10,12,15-18,20-21H2,1-6H3,(H,33,37)/t22-,23+,26+,27-/m1/s1" E6Y InChIKey InChI 1.03 DTTFGMDFRQRNPI-GXVHRJHYSA-N E6Y SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CCCCCCOCC(=O)N(C)[C@@H](C)C(=O)N[C@@H](C1)[C@H](O)CNC2(CC2)c3cccc(c3)C(C)(C)C" E6Y SMILES CACTVS 3.385 "C[CH]1CCCCCCOCC(=O)N(C)[CH](C)C(=O)N[CH](C1)[CH](O)CNC2(CC2)c3cccc(c3)C(C)(C)C" E6Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]1CCCCCCOCC(=O)N([C@H](C(=O)N[C@@H](C1)[C@@H](CNC2(CC2)c3cccc(c3)C(C)(C)C)O)C)C" E6Y SMILES "OpenEye OEToolkits" 2.0.6 "CC1CCCCCCOCC(=O)N(C(C(=O)NC(C1)C(CNC2(CC2)c3cccc(c3)C(C)(C)C)O)C)C" # # 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 E6Y "SYSTEMATIC NAME" ACDLabs 12.01 "(5S,8S,10R)-8-[(1R)-2-{[1-(3-tert-butylphenyl)cyclopropyl]amino}-1-hydroxyethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione" E6Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(5~{S},8~{S},10~{R})-8-[(1~{R})-2-[[1-(3-~{tert}-butylphenyl)cyclopropyl]amino]-1-oxidanyl-ethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E6Y "Create component" 2017-12-04 RCSB E6Y "Initial release" 2020-06-03 RCSB ##