data_E6V # _chem_comp.id E6V _chem_comp.name "(3S,14R,16S)-16-[(1R)-2-{[(4S)-2,2-dimethyl-6-(propan-2-yl)-3,4-dihydro-2H-1-benzopyran-4-yl]amino}-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H55 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 557.807 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E6V _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 5QD8 _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 E6V C2 C1 C 0 1 N N S 27.451 5.296 15.862 -4.399 2.514 1.161 C2 E6V 1 E6V C7 C2 C 0 1 N N S 30.999 5.615 14.432 -1.074 0.841 2.042 C7 E6V 2 E6V C9 C3 C 0 1 N N N 32.023 6.625 14.972 -0.775 -0.641 2.230 C9 E6V 3 E6V C12 C4 C 0 1 N N R 31.433 7.910 15.555 -0.637 -1.420 0.926 C12 E6V 4 E6V C14 C5 C 0 1 N N N 32.500 8.686 16.341 -0.640 -2.918 1.256 C14 E6V 5 E6V C20 C6 C 0 1 N N N 30.989 9.764 18.116 -2.128 -4.386 -0.122 C20 E6V 6 E6V C32 C7 C 0 1 N N N 28.780 7.526 19.628 -5.692 -1.502 -1.397 C32 E6V 7 E6V C35 C8 C 0 1 N N N 27.339 7.368 19.059 -5.389 -0.009 -1.548 C35 E6V 8 E6V C17 C9 C 0 1 N N N 32.021 9.968 17.012 -0.737 -3.763 -0.012 C17 E6V 9 E6V C23 C10 C 0 1 N N N 31.487 8.910 19.356 -2.796 -3.973 -1.433 C23 E6V 10 E6V C26 C11 C 0 1 N N N 30.564 9.085 20.626 -4.230 -3.515 -1.156 C26 E6V 11 E6V C29 C12 C 0 1 N N N 29.064 8.856 20.343 -4.578 -2.324 -2.050 C29 E6V 12 E6V C38 C13 C 0 1 N N N 27.279 6.189 18.091 -4.916 0.554 -0.227 C38 E6V 13 E6V C4 C14 C 0 1 N N N 28.605 5.404 14.835 -2.976 2.290 1.601 C4 E6V 14 E6V C40 C15 C 0 1 N N N 30.806 8.775 14.469 -1.790 -1.121 -0.029 C40 E6V 15 E6V C44 C16 C 0 1 N N R 31.675 4.255 14.229 -0.204 1.456 0.954 C44 E6V 16 E6V C48 C17 C 0 1 N N N 30.867 3.245 13.384 1.269 1.341 1.352 C48 E6V 17 E6V C77 C18 C 0 1 N N N 26.080 5.092 15.201 -5.382 2.051 2.230 C77 E6V 18 E6V C81 C19 C 0 1 N N N 27.654 7.776 16.211 -4.611 2.711 -1.370 C81 E6V 19 E6V C83 C20 C 0 1 N N S 31.166 1.141 12.035 2.486 1.199 -0.736 C83 E6V 20 E6V C84 C21 C 0 1 N N N 29.800 0.529 12.390 2.606 2.034 -2.013 C84 E6V 21 E6V C85 C22 C 0 1 N N N 29.074 -0.046 11.168 3.289 1.176 -3.086 C85 E6V 22 E6V C86 C23 C 0 1 N N N 27.705 -0.592 11.513 3.326 1.941 -4.411 C86 E6V 23 E6V C87 C24 C 0 1 N N N 29.890 -1.092 10.422 2.518 -0.132 -3.269 C87 E6V 24 E6V C89 C25 C 0 1 Y N N 29.931 1.818 9.916 4.796 0.427 -1.393 C89 E6V 25 E6V C90 C26 C 0 1 Y N N 30.901 3.298 8.303 6.218 -0.672 0.201 C90 E6V 26 E6V C91 C27 C 0 1 Y N N 29.840 2.515 8.717 6.002 -0.188 -1.073 C91 E6V 27 E6V C92 C28 C 0 1 Y N N 32.115 2.707 10.271 4.035 0.063 0.850 C92 E6V 28 E6V C93 C29 C 0 1 Y N N 32.049 3.407 9.076 5.234 -0.545 1.164 C93 E6V 29 E6V C94 C30 C 0 1 Y N N 31.063 1.911 10.724 3.811 0.549 -0.428 C94 E6V 30 E6V C95 C31 C 0 1 N N N 33.194 4.259 8.617 5.470 -1.071 2.557 C95 E6V 31 E6V C96 C32 C 0 1 N N N 34.458 3.412 8.469 5.848 -2.552 2.486 C96 E6V 32 E6V C97 C33 C 0 1 N N N 32.859 4.930 7.285 6.606 -0.285 3.213 C97 E6V 33 E6V N1 N1 N 0 1 N N N 27.457 6.439 16.780 -4.651 1.886 -0.145 N1 E6V 34 E6V N5 N2 N 0 1 N N N 29.841 5.511 15.324 -2.519 1.017 1.774 N5 E6V 35 E6V N82 N3 N 0 1 N N N 31.701 2.062 13.093 2.097 2.069 0.382 N82 E6V 36 E6V O39 O1 O 0 1 N N N 27.128 5.048 18.507 -4.797 -0.201 0.714 O39 E6V 37 E6V O46 O2 O 0 1 N N N 32.939 4.476 13.605 -0.419 0.763 -0.277 O46 E6V 38 E6V O76 O3 O 0 1 N N N 28.385 5.387 13.629 -2.267 3.256 1.820 O76 E6V 39 E6V O88 O4 O 0 1 N N N 28.850 1.044 10.250 4.622 0.894 -2.657 O88 E6V 40 E6V H1 H1 H 0 1 N N N 27.649 4.394 16.459 -4.534 3.606 1.035 H1 E6V 41 E6V H2 H2 H 0 1 N N N 30.658 5.973 13.450 -0.844 1.355 2.993 H2 E6V 42 E6V H3 H3 H 0 1 N N N 32.604 6.129 15.763 0.156 -0.745 2.802 H3 E6V 43 E6V H4 H4 H 0 1 N N N 32.693 6.904 14.145 -1.575 -1.093 2.829 H4 E6V 44 E6V H5 H5 H 0 1 N N N 30.638 7.625 16.260 0.312 -1.176 0.444 H5 E6V 45 E6V H6 H6 H 0 1 N N N 32.894 8.021 17.124 0.281 -3.165 1.789 H6 E6V 46 E6V H7 H7 H 0 1 N N N 33.308 8.951 15.644 -1.492 -3.135 1.905 H7 E6V 47 E6V H8 H8 H 0 1 N N N 30.685 10.755 18.485 -2.039 -5.475 -0.089 H8 E6V 48 E6V H9 H9 H 0 1 N N N 30.119 9.253 17.678 -2.742 -4.057 0.719 H9 E6V 49 E6V H10 H10 H 0 1 N N N 28.953 6.711 20.346 -5.772 -1.762 -0.344 H10 E6V 50 E6V H11 H11 H 0 1 N N N 29.488 7.433 18.791 -6.639 -1.727 -1.893 H11 E6V 51 E6V H12 H12 H 0 1 N N N 27.055 8.289 18.528 -4.616 0.126 -2.302 H12 E6V 52 E6V H13 H13 H 0 1 N N N 26.638 7.193 19.889 -6.300 0.508 -1.855 H13 E6V 53 E6V H14 H14 H 0 1 N N N 32.895 10.473 17.449 -0.505 -3.182 -0.897 H14 E6V 54 E6V H15 H15 H 0 1 N N N 31.574 10.612 16.240 -0.000 -4.578 0.057 H15 E6V 55 E6V H16 H16 H 0 1 N N N 31.496 7.848 19.071 -2.235 -3.168 -1.901 H16 E6V 56 E6V H17 H17 H 0 1 N N N 32.507 9.228 19.616 -2.819 -4.831 -2.110 H17 E6V 57 E6V H18 H18 H 0 1 N N N 30.887 8.363 21.391 -4.917 -4.336 -1.364 H18 E6V 58 E6V H19 H19 H 0 1 N N N 30.692 10.108 21.009 -4.324 -3.224 -0.111 H19 E6V 59 E6V H20 H20 H 0 1 N N N 28.698 9.678 19.711 -4.922 -2.688 -3.019 H20 E6V 60 E6V H21 H21 H 0 1 N N N 28.523 8.861 21.301 -3.699 -1.699 -2.193 H21 E6V 61 E6V H22 H22 H 0 1 N N N 30.392 9.689 14.921 -2.063 -0.068 0.049 H22 E6V 62 E6V H23 H23 H 0 1 N N N 31.573 9.047 13.729 -1.482 -1.341 -1.051 H23 E6V 63 E6V H24 H24 H 0 1 N N N 30.000 8.214 13.973 -2.649 -1.739 0.233 H24 E6V 64 E6V H25 H25 H 0 1 N N N 31.835 3.807 15.221 -0.466 2.507 0.830 H25 E6V 65 E6V H26 H26 H 0 1 N N N 30.562 3.719 12.439 1.411 1.769 2.345 H26 E6V 66 E6V H27 H27 H 0 1 N N N 29.972 2.933 13.943 1.561 0.291 1.364 H27 E6V 67 E6V H28 H28 H 0 1 N N N 25.304 5.023 15.978 -5.301 0.971 2.355 H28 E6V 68 E6V H29 H29 H 0 1 N N N 25.862 5.943 14.540 -5.152 2.545 3.174 H29 E6V 69 E6V H30 H30 H 0 1 N N N 26.092 4.163 14.611 -6.397 2.306 1.925 H30 E6V 70 E6V H31 H31 H 0 1 N N N 27.634 8.525 17.017 -3.621 2.644 -1.821 H31 E6V 71 E6V H32 H32 H 0 1 N N N 28.626 7.816 15.697 -5.358 2.349 -2.076 H32 E6V 72 E6V H33 H33 H 0 1 N N N 26.850 7.990 15.492 -4.824 3.749 -1.115 H33 E6V 73 E6V H34 H34 H 0 1 N N N 31.882 0.318 11.895 1.728 0.428 -0.876 H34 E6V 74 E6V H35 H35 H 0 1 N N N 29.170 1.311 12.838 1.613 2.327 -2.355 H35 E6V 75 E6V H36 H36 H 0 1 N N N 29.955 -0.279 13.120 3.205 2.923 -1.816 H36 E6V 76 E6V H37 H37 H 0 1 N N N 27.811 -1.432 12.215 3.884 2.868 -4.280 H37 E6V 77 E6V H38 H38 H 0 1 N N N 27.101 0.201 11.978 3.812 1.329 -5.171 H38 E6V 78 E6V H39 H39 H 0 1 N N N 27.208 -0.941 10.596 2.308 2.171 -4.726 H39 E6V 79 E6V H40 H40 H 0 1 N N N 30.086 -1.947 11.086 3.011 -0.743 -4.025 H40 E6V 80 E6V H41 H41 H 0 1 N N N 29.329 -1.434 9.540 2.493 -0.675 -2.323 H41 E6V 81 E6V H42 H42 H 0 1 N N N 30.845 -0.651 10.100 1.499 0.088 -3.588 H42 E6V 82 E6V H43 H43 H 0 1 N N N 30.836 3.832 7.366 7.155 -1.149 0.446 H43 E6V 83 E6V H44 H44 H 0 1 N N N 28.947 2.445 8.113 6.771 -0.288 -1.824 H44 E6V 84 E6V H45 H45 H 0 1 N N N 33.010 2.780 10.871 3.267 0.161 1.603 H45 E6V 85 E6V H46 H46 H 0 1 N N N 33.381 5.041 9.367 4.560 -0.956 3.147 H46 E6V 86 E6V H47 H47 H 0 1 N N N 34.693 2.932 9.431 6.805 -2.658 1.974 H47 E6V 87 E6V H48 H48 H 0 1 N N N 34.294 2.639 7.704 5.930 -2.955 3.495 H48 E6V 88 E6V H49 H49 H 0 1 N N N 35.297 4.055 8.165 5.080 -3.097 1.938 H49 E6V 89 E6V H50 H50 H 0 1 N N N 31.949 5.538 7.399 6.834 -0.719 4.186 H50 E6V 90 E6V H51 H51 H 0 1 N N N 33.695 5.576 6.979 7.492 -0.329 2.579 H51 E6V 91 E6V H52 H52 H 0 1 N N N 32.692 4.159 6.518 6.303 0.754 3.341 H52 E6V 92 E6V H53 H53 H 0 1 N N N 29.980 5.520 16.314 -3.129 0.254 1.762 H53 E6V 93 E6V H54 H54 H 0 1 N N N 31.798 1.537 13.939 2.909 2.470 0.828 H54 E6V 94 E6V H56 H56 H 0 1 N N N 33.442 5.096 14.119 0.157 -0.004 -0.403 H56 E6V 95 # # 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 E6V C97 C95 SING N N 1 E6V C90 C91 DOUB Y N 2 E6V C90 C93 SING Y N 3 E6V C96 C95 SING N N 4 E6V C95 C93 SING N N 5 E6V C91 C89 SING Y N 6 E6V C93 C92 DOUB Y N 7 E6V C89 O88 SING N N 8 E6V C89 C94 DOUB Y N 9 E6V O88 C85 SING N N 10 E6V C92 C94 SING Y N 11 E6V C87 C85 SING N N 12 E6V C94 C83 SING N N 13 E6V C85 C86 SING N N 14 E6V C85 C84 SING N N 15 E6V C83 C84 SING N N 16 E6V C83 N82 SING N N 17 E6V N82 C48 SING N N 18 E6V C48 C44 SING N N 19 E6V O46 C44 SING N N 20 E6V O76 C4 DOUB N N 21 E6V C44 C7 SING N N 22 E6V C7 C9 SING N N 23 E6V C7 N5 SING N N 24 E6V C40 C12 SING N N 25 E6V C4 N5 SING N N 26 E6V C4 C2 SING N N 27 E6V C9 C12 SING N N 28 E6V C77 C2 SING N N 29 E6V C12 C14 SING N N 30 E6V C2 N1 SING N N 31 E6V C81 N1 SING N N 32 E6V C14 C17 SING N N 33 E6V N1 C38 SING N N 34 E6V C17 C20 SING N N 35 E6V C38 O39 DOUB N N 36 E6V C38 C35 SING N N 37 E6V C20 C23 SING N N 38 E6V C35 C32 SING N N 39 E6V C23 C26 SING N N 40 E6V C32 C29 SING N N 41 E6V C29 C26 SING N N 42 E6V C2 H1 SING N N 43 E6V C7 H2 SING N N 44 E6V C9 H3 SING N N 45 E6V C9 H4 SING N N 46 E6V C12 H5 SING N N 47 E6V C14 H6 SING N N 48 E6V C14 H7 SING N N 49 E6V C20 H8 SING N N 50 E6V C20 H9 SING N N 51 E6V C32 H10 SING N N 52 E6V C32 H11 SING N N 53 E6V C35 H12 SING N N 54 E6V C35 H13 SING N N 55 E6V C17 H14 SING N N 56 E6V C17 H15 SING N N 57 E6V C23 H16 SING N N 58 E6V C23 H17 SING N N 59 E6V C26 H18 SING N N 60 E6V C26 H19 SING N N 61 E6V C29 H20 SING N N 62 E6V C29 H21 SING N N 63 E6V C40 H22 SING N N 64 E6V C40 H23 SING N N 65 E6V C40 H24 SING N N 66 E6V C44 H25 SING N N 67 E6V C48 H26 SING N N 68 E6V C48 H27 SING N N 69 E6V C77 H28 SING N N 70 E6V C77 H29 SING N N 71 E6V C77 H30 SING N N 72 E6V C81 H31 SING N N 73 E6V C81 H32 SING N N 74 E6V C81 H33 SING N N 75 E6V C83 H34 SING N N 76 E6V C84 H35 SING N N 77 E6V C84 H36 SING N N 78 E6V C86 H37 SING N N 79 E6V C86 H38 SING N N 80 E6V C86 H39 SING N N 81 E6V C87 H40 SING N N 82 E6V C87 H41 SING N N 83 E6V C87 H42 SING N N 84 E6V C90 H43 SING N N 85 E6V C91 H44 SING N N 86 E6V C92 H45 SING N N 87 E6V C95 H46 SING N N 88 E6V C96 H47 SING N N 89 E6V C96 H48 SING N N 90 E6V C96 H49 SING N N 91 E6V C97 H50 SING N N 92 E6V C97 H51 SING N N 93 E6V C97 H52 SING N N 94 E6V N5 H53 SING N N 95 E6V N82 H54 SING N N 96 E6V O46 H56 SING N N 97 # # 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 E6V SMILES ACDLabs 12.01 "C1(N(C(CCCCCCCCC(CC(NC1=O)C(CNC2CC(C)(C)Oc3c2cc(cc3)C(C)C)O)C)=O)C)C" E6V InChI InChI 1.03 "InChI=1S/C33H55N3O4/c1-22(2)25-16-17-30-26(19-25)28(20-33(5,6)40-30)34-21-29(37)27-18-23(3)14-12-10-8-9-11-13-15-31(38)36(7)24(4)32(39)35-27/h16-17,19,22-24,27-29,34,37H,8-15,18,20-21H2,1-7H3,(H,35,39)/t23-,24+,27+,28+,29-/m1/s1" E6V InChIKey InChI 1.03 MNENNUUKHSBOKZ-BEOVBFIISA-N E6V SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N[C@@H](C1)[C@H](O)CN[C@H]2CC(C)(C)Oc3ccc(cc23)C(C)C" E6V SMILES CACTVS 3.385 "C[CH]1CCCCCCCCC(=O)N(C)[CH](C)C(=O)N[CH](C1)[CH](O)CN[CH]2CC(C)(C)Oc3ccc(cc23)C(C)C" E6V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]1CCCCCCCCC(=O)N([C@H](C(=O)N[C@@H](C1)[C@@H](CN[C@H]2CC(Oc3c2cc(cc3)C(C)C)(C)C)O)C)C" E6V SMILES "OpenEye OEToolkits" 2.0.6 "CC1CCCCCCCCC(=O)N(C(C(=O)NC(C1)C(CNC2CC(Oc3c2cc(cc3)C(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 E6V "SYSTEMATIC NAME" ACDLabs 12.01 "(3S,14R,16S)-16-[(1R)-2-{[(4S)-2,2-dimethyl-6-(propan-2-yl)-3,4-dihydro-2H-1-benzopyran-4-yl]amino}-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione" E6V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{S},14~{R},16~{S})-16-[(1~{R})-2-[[(4~{S})-2,2-dimethyl-6-propan-2-yl-3,4-dihydrochromen-4-yl]amino]-1-oxidanyl-ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-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 E6V "Create component" 2017-12-04 RCSB E6V "Initial release" 2020-06-03 RCSB ##