data_E8E # _chem_comp.id E8E _chem_comp.name "(2~{S})-4-methyl-~{N}-[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pentanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H38 N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-01 _chem_comp.pdbx_modified_date 2019-03-15 _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 534.647 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E8E _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 6FV1 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 E8E C10 C1 C 0 1 Y N N 49.730 5.197 51.953 -9.354 0.115 -1.236 C10 E8E 1 E8E C20 C2 C 0 1 N N S 51.513 12.182 48.454 -1.160 0.428 1.331 C20 E8E 2 E8E O01 O1 O 0 1 N N N 50.698 9.835 47.231 -3.781 0.590 1.948 O01 E8E 3 E8E C02 C3 C 0 1 N N N 50.875 9.874 48.505 -3.532 0.372 0.777 C02 E8E 4 E8E C03 C4 C 0 1 N N N 50.749 8.706 49.497 -4.624 0.217 -0.186 C03 E8E 5 E8E C05 C5 C 0 1 N N N 50.277 7.381 49.019 -5.904 0.316 0.224 C05 E8E 6 E8E C07 C6 C 0 1 Y N N 50.126 6.279 49.852 -7.002 0.160 -0.744 C07 E8E 7 E8E C08 C7 C 0 1 Y N N 49.913 6.389 51.234 -8.331 0.262 -0.322 C08 E8E 8 E8E C12 C8 C 0 1 Y N N 49.740 3.936 51.329 -9.067 -0.138 -2.566 C12 E8E 9 E8E C14 C9 C 0 1 Y N N 49.932 3.829 49.958 -7.754 -0.241 -2.991 C14 E8E 10 E8E C16 C10 C 0 1 Y N N 50.117 5.001 49.236 -6.720 -0.091 -2.091 C16 E8E 11 E8E C74 C11 C 0 1 Y N N 56.539 15.895 51.177 4.956 -3.861 -1.105 C74 E8E 12 E8E C82 C12 C 0 1 Y N N 57.128 15.210 52.269 5.072 -4.487 -2.332 C82 E8E 13 E8E C80 C13 C 0 1 Y N N 58.138 15.853 52.966 3.943 -4.745 -3.086 C80 E8E 14 E8E C78 C14 C 0 1 Y N N 58.599 17.128 52.579 2.697 -4.377 -2.612 C78 E8E 15 E8E C76 C15 C 0 1 Y N N 58.021 17.773 51.477 2.581 -3.751 -1.385 C76 E8E 16 E8E C73 C16 C 0 1 Y N N 56.990 17.157 50.742 3.710 -3.498 -0.629 C73 E8E 17 E8E C70 C17 C 0 1 N N N 56.396 17.866 49.671 3.584 -2.816 0.709 C70 E8E 18 E8E N68 N1 N 0 1 N N N 55.411 17.011 48.961 3.666 -1.365 0.526 N68 E8E 19 E8E C66 C18 C 0 1 N N N 55.640 16.279 47.835 3.576 -0.545 1.593 C66 E8E 20 E8E O67 O2 O 0 1 N N N 56.706 16.238 47.227 3.428 -1.009 2.704 O67 E8E 21 E8E C57 C19 C 0 1 N N R 54.448 15.464 47.434 3.661 0.948 1.405 C57 E8E 22 E8E O58 O3 O 0 1 N N N 53.333 15.807 48.362 3.658 1.589 2.682 O58 E8E 23 E8E C40 C20 C 0 1 N N S 54.703 13.974 47.624 2.458 1.428 0.590 C40 E8E 24 E8E C42 C21 C 0 1 N N N 55.645 13.341 46.550 2.544 2.944 0.400 C42 E8E 25 E8E C45 C22 C 0 1 N N S 55.985 11.869 46.829 3.760 3.281 -0.466 C45 E8E 26 E8E C54 C23 C 0 1 N N N 56.823 11.718 48.125 3.963 4.812 -0.541 C54 E8E 27 E8E C51 C24 C 0 1 N N N 57.782 10.588 47.800 4.447 4.995 -1.996 C51 E8E 28 E8E N49 N2 N 0 1 N N N 57.830 10.568 46.289 3.907 3.848 -2.735 N49 E8E 29 E8E C47 C25 C 0 1 N N N 56.847 11.314 45.772 3.519 2.868 -1.901 C47 E8E 30 E8E O48 O4 O 0 1 N N N 56.595 11.356 44.561 3.044 1.807 -2.248 O48 E8E 31 E8E N38 N3 N 0 1 N N N 53.352 13.366 47.530 1.222 1.095 1.302 N38 E8E 32 E8E C36 C26 C 0 1 N N N 52.873 12.667 48.611 0.083 0.884 0.612 C36 E8E 33 E8E O37 O5 O 0 1 N N N 53.480 12.501 49.663 0.060 1.062 -0.588 O37 E8E 34 E8E C22 C27 C 0 1 N N N 50.587 13.247 49.059 -0.890 -0.913 2.016 C22 E8E 35 E8E C25 C28 C 0 1 N N N 49.097 12.904 48.828 -2.110 -1.315 2.848 C25 E8E 36 E8E C34 C29 C 0 1 N N N 48.662 13.187 47.405 -1.890 -2.712 3.432 C34 E8E 37 E8E C26 C30 C 0 1 N N N 48.245 13.799 49.791 -2.305 -0.311 3.986 C26 E8E 38 E8E N18 N4 N 0 1 N N N 51.349 10.927 49.171 -2.252 0.273 0.367 N18 E8E 39 E8E H1 H1 H 0 1 N N N 49.576 5.250 53.021 -10.381 0.193 -0.912 H1 E8E 40 E8E H2 H2 H 0 1 N N N 51.271 12.051 47.389 -1.439 1.169 2.080 H2 E8E 41 E8E H3 H3 H 0 1 N N N 51.003 8.848 50.537 -4.404 0.023 -1.225 H3 E8E 42 E8E H4 H4 H 0 1 N N N 50.039 7.269 47.972 -6.125 0.510 1.264 H4 E8E 43 E8E H5 H5 H 0 1 N N N 49.891 7.351 51.725 -8.556 0.455 0.716 H5 E8E 44 E8E H6 H6 H 0 1 N N N 49.597 3.044 51.921 -9.873 -0.257 -3.276 H6 E8E 45 E8E H7 H7 H 0 1 N N N 49.937 2.866 49.469 -7.538 -0.439 -4.031 H7 E8E 46 E8E H8 H8 H 0 1 N N N 50.259 4.937 48.167 -5.696 -0.171 -2.424 H8 E8E 47 E8E H9 H9 H 0 1 N N N 55.713 15.432 50.658 5.839 -3.660 -0.516 H9 E8E 48 E8E H10 H10 H 0 1 N N N 56.800 14.220 52.549 6.045 -4.774 -2.701 H10 E8E 49 E8E H11 H11 H 0 1 N N N 58.581 15.368 53.823 4.033 -5.234 -4.044 H11 E8E 50 E8E H12 H12 H 0 1 N N N 59.395 17.606 53.130 1.814 -4.578 -3.201 H12 E8E 51 E8E H13 H13 H 0 1 N N N 58.370 18.753 51.188 1.608 -3.463 -1.016 H13 E8E 52 E8E H14 H14 H 0 1 N N N 57.180 18.177 48.965 2.624 -3.072 1.158 H14 E8E 53 E8E H15 H15 H 0 1 N N N 55.884 18.756 50.066 4.391 -3.146 1.363 H15 E8E 54 E8E H16 H16 H 0 1 N N N 54.490 16.968 49.347 3.784 -0.993 -0.362 H16 E8E 55 E8E H17 H17 H 0 1 N N N 54.167 15.674 46.391 4.581 1.196 0.876 H17 E8E 56 E8E H18 H18 H 0 1 N N N 53.130 16.732 48.285 2.867 1.412 3.210 H18 E8E 57 E8E H19 H19 H 0 1 N N N 55.128 13.798 48.623 2.461 0.939 -0.384 H19 E8E 58 E8E H20 H20 H 0 1 N N N 56.582 13.917 46.525 1.639 3.300 -0.091 H20 E8E 59 E8E H21 H21 H 0 1 N N N 55.149 13.405 45.570 2.645 3.427 1.372 H21 E8E 60 E8E H22 H22 H 0 1 N N N 55.058 11.284 46.920 4.653 2.796 -0.072 H22 E8E 61 E8E H23 H23 H 0 1 N N N 57.370 12.645 48.349 3.023 5.339 -0.373 H23 E8E 62 E8E H24 H24 H 0 1 N N N 56.182 11.455 48.979 4.723 5.140 0.168 H24 E8E 63 E8E H25 H25 H 0 1 N N N 57.405 9.631 48.191 4.059 5.926 -2.409 H25 E8E 64 E8E H26 H26 H 0 1 N N N 58.779 10.789 48.220 5.537 4.991 -2.034 H26 E8E 65 E8E H27 H27 H 0 1 N N N 58.505 10.065 45.749 3.840 3.802 -3.702 H27 E8E 66 E8E H28 H28 H 0 1 N N N 52.804 13.463 46.699 1.223 1.025 2.269 H28 E8E 67 E8E H29 H29 H 0 1 N N N 50.775 13.310 50.141 -0.698 -1.675 1.261 H29 E8E 68 E8E H30 H30 H 0 1 N N N 50.806 14.218 48.591 -0.021 -0.820 2.667 H30 E8E 69 E8E H31 H31 H 0 1 N N N 48.923 11.845 49.069 -2.996 -1.322 2.213 H31 E8E 70 E8E H32 H32 H 0 1 N N N 47.599 12.929 47.288 -1.004 -2.705 4.067 H32 E8E 71 E8E H33 H33 H 0 1 N N N 48.807 14.255 47.183 -2.759 -2.999 4.025 H33 E8E 72 E8E H34 H34 H 0 1 N N N 49.265 12.583 46.711 -1.751 -3.427 2.622 H34 E8E 73 E8E H35 H35 H 0 1 N N N 48.546 13.608 50.832 -2.461 0.684 3.569 H35 E8E 74 E8E H36 H36 H 0 1 N N N 48.412 14.859 49.550 -3.174 -0.598 4.578 H36 E8E 75 E8E H37 H37 H 0 1 N N N 47.179 13.558 49.668 -1.419 -0.304 4.620 H37 E8E 76 E8E H38 H38 H 0 1 N N N 51.586 10.856 50.140 -2.054 0.099 -0.567 H38 E8E 77 # # 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 E8E O48 C47 DOUB N N 1 E8E C47 N49 SING N N 2 E8E C47 C45 SING N N 3 E8E N49 C51 SING N N 4 E8E C42 C45 SING N N 5 E8E C42 C40 SING N N 6 E8E C45 C54 SING N N 7 E8E O67 C66 DOUB N N 8 E8E O01 C02 DOUB N N 9 E8E C34 C25 SING N N 10 E8E C57 C40 SING N N 11 E8E C57 C66 SING N N 12 E8E C57 O58 SING N N 13 E8E N38 C40 SING N N 14 E8E N38 C36 SING N N 15 E8E C51 C54 SING N N 16 E8E C66 N68 SING N N 17 E8E C20 C36 SING N N 18 E8E C20 C22 SING N N 19 E8E C20 N18 SING N N 20 E8E C02 N18 SING N N 21 E8E C02 C03 SING N N 22 E8E C36 O37 DOUB N N 23 E8E C25 C22 SING N N 24 E8E C25 C26 SING N N 25 E8E N68 C70 SING N N 26 E8E C05 C03 DOUB N E 27 E8E C05 C07 SING N N 28 E8E C16 C07 DOUB Y N 29 E8E C16 C14 SING Y N 30 E8E C70 C73 SING N N 31 E8E C07 C08 SING Y N 32 E8E C14 C12 DOUB Y N 33 E8E C73 C74 DOUB Y N 34 E8E C73 C76 SING Y N 35 E8E C74 C82 SING Y N 36 E8E C08 C10 DOUB Y N 37 E8E C12 C10 SING Y N 38 E8E C76 C78 DOUB Y N 39 E8E C82 C80 DOUB Y N 40 E8E C78 C80 SING Y N 41 E8E C10 H1 SING N N 42 E8E C20 H2 SING N N 43 E8E C03 H3 SING N N 44 E8E C05 H4 SING N N 45 E8E C08 H5 SING N N 46 E8E C12 H6 SING N N 47 E8E C14 H7 SING N N 48 E8E C16 H8 SING N N 49 E8E C74 H9 SING N N 50 E8E C82 H10 SING N N 51 E8E C80 H11 SING N N 52 E8E C78 H12 SING N N 53 E8E C76 H13 SING N N 54 E8E C70 H14 SING N N 55 E8E C70 H15 SING N N 56 E8E N68 H16 SING N N 57 E8E C57 H17 SING N N 58 E8E O58 H18 SING N N 59 E8E C40 H19 SING N N 60 E8E C42 H20 SING N N 61 E8E C42 H21 SING N N 62 E8E C45 H22 SING N N 63 E8E C54 H23 SING N N 64 E8E C54 H24 SING N N 65 E8E C51 H25 SING N N 66 E8E C51 H26 SING N N 67 E8E N49 H27 SING N N 68 E8E N38 H28 SING N N 69 E8E C22 H29 SING N N 70 E8E C22 H30 SING N N 71 E8E C25 H31 SING N N 72 E8E C34 H32 SING N N 73 E8E C34 H33 SING N N 74 E8E C34 H34 SING N N 75 E8E C26 H35 SING N N 76 E8E C26 H36 SING N N 77 E8E C26 H37 SING N N 78 E8E N18 H38 SING N N 79 # # 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 E8E InChI InChI 1.03 "InChI=1S/C30H38N4O5/c1-20(2)17-25(33-26(35)14-13-21-9-5-3-6-10-21)29(38)34-24(18-23-15-16-31-28(23)37)27(36)30(39)32-19-22-11-7-4-8-12-22/h3-14,20,23-25,27,36H,15-19H2,1-2H3,(H,31,37)(H,32,39)(H,33,35)(H,34,38)/b14-13+/t23-,24-,25-,27+/m0/s1" E8E InChIKey InChI 1.03 VGTVWUUFUCDHSP-BXCMFHCISA-N E8E SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)C(=O)NCc3ccccc3" E8E SMILES CACTVS 3.385 "CC(C)C[CH](NC(=O)C=Cc1ccccc1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)C(=O)NCc3ccccc3" E8E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](C(=O)NCc2ccccc2)O)NC(=O)/C=C/c3ccccc3" E8E SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)CC(C(=O)NC(CC1CCNC1=O)C(C(=O)NCc2ccccc2)O)NC(=O)C=Cc3ccccc3" # _pdbx_chem_comp_identifier.comp_id E8E _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{S})-4-methyl-~{N}-[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pentanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E8E "Create component" 2018-03-01 EBI E8E "Initial release" 2019-03-20 RCSB ##