data_EQE # _chem_comp.id EQE _chem_comp.name "(2~{S},3~{R})-4-[[(2~{S})-3-methyl-1-[[(2~{S})-3-methyl-1-oxidanylidene-1-phenylmethoxy-butan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-4-oxidanylidene-2-propan-2-yl-butanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H36 N2 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-09 _chem_comp.pdbx_modified_date 2018-09-07 _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 464.552 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EQE _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 6G8M _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 EQE C4 C1 C 0 1 N N S 62.598 -135.734 42.279 -5.417 -0.483 0.639 C4 EQE 1 EQE C5 C2 C 0 1 N N N 63.690 -134.733 42.114 -6.610 -1.324 1.098 C5 EQE 2 EQE C6 C3 C 0 1 N N N 63.284 -133.526 42.888 -6.196 -2.794 1.183 C6 EQE 3 EQE C7 C4 C 0 1 N N N 63.701 -134.308 40.686 -7.072 -0.844 2.476 C7 EQE 4 EQE C15 C5 C 0 1 N N N 61.224 -141.167 42.286 -1.604 1.969 -0.095 C15 EQE 5 EQE C17 C6 C 0 1 N N N 61.875 -141.312 40.942 -1.806 1.852 1.417 C17 EQE 6 EQE C21 C7 C 0 1 N N S 58.259 -139.468 45.322 2.286 -0.316 -0.189 C21 EQE 7 EQE C22 C8 C 0 1 N N N 57.223 -138.380 45.450 2.509 -1.584 -1.015 C22 EQE 8 EQE C24 C9 C 0 1 N N N 57.896 -137.074 45.199 3.788 -2.281 -0.545 C24 EQE 9 EQE C28 C10 C 0 1 N N N 56.984 -141.917 47.451 5.774 1.159 -0.220 C28 EQE 10 EQE C1 C11 C 0 1 N N N 62.605 -136.211 43.686 -5.860 0.940 0.419 C1 EQE 11 EQE O3 O1 O 0 1 N N N 61.696 -135.951 44.449 -5.746 1.446 -0.672 O3 EQE 12 EQE C9 C12 C 0 1 N N R 62.845 -136.901 41.373 -4.864 -1.054 -0.668 C9 EQE 13 EQE O10 O2 O 0 1 N N N 64.003 -137.503 41.848 -5.866 -0.974 -1.684 O10 EQE 14 EQE C11 C13 C 0 1 N N N 61.694 -137.854 41.505 -3.655 -0.260 -1.092 C11 EQE 15 EQE O12 O3 O 0 1 N N N 60.690 -137.663 40.851 -3.687 0.396 -2.111 O12 EQE 16 EQE N13 N1 N 0 1 N N N 61.804 -138.858 42.342 -2.539 -0.278 -0.337 N13 EQE 17 EQE C14 C14 C 0 1 N N S 60.702 -139.769 42.468 -1.401 0.574 -0.691 C14 EQE 18 EQE C16 C15 C 0 1 N N N 60.061 -142.116 42.368 -2.836 2.619 -0.727 C16 EQE 19 EQE C18 C16 C 0 1 N N N 60.152 -139.650 43.861 -0.133 -0.027 -0.142 C18 EQE 20 EQE O19 O4 O 0 1 N N N 60.898 -139.583 44.809 -0.187 -0.851 0.746 O19 EQE 21 EQE N20 N2 N 0 1 N N N 58.845 -139.584 43.990 1.062 0.351 -0.639 N20 EQE 22 EQE C23 C17 C 0 1 N N N 56.130 -138.591 44.433 1.318 -2.527 -0.834 C23 EQE 23 EQE C25 C18 C 0 1 N N N 57.693 -140.784 45.760 3.459 0.613 -0.368 C25 EQE 24 EQE O26 O5 O 0 1 N N N 57.460 -141.625 44.898 3.290 1.719 -0.824 O26 EQE 25 EQE O27 O6 O 0 1 N N N 57.452 -140.885 46.963 4.692 0.212 -0.020 O27 EQE 26 EQE C61 C19 C 0 1 Y N N 56.718 -142.018 48.807 7.074 0.538 0.224 C61 EQE 27 EQE C62 C20 C 0 1 Y N N 56.446 -143.249 49.359 7.842 -0.176 -0.677 C62 EQE 28 EQE C63 C21 C 0 1 Y N N 56.216 -143.359 50.716 9.033 -0.746 -0.270 C63 EQE 29 EQE C64 C22 C 0 1 Y N N 56.286 -142.247 51.525 9.458 -0.601 1.038 C64 EQE 30 EQE C65 C23 C 0 1 Y N N 56.586 -141.020 50.981 8.691 0.114 1.938 C65 EQE 31 EQE C66 C24 C 0 1 Y N N 56.830 -140.917 49.630 7.501 0.687 1.530 C66 EQE 32 EQE H1 H1 H 0 1 N N N 61.627 -135.274 42.041 -4.640 -0.508 1.403 H1 EQE 33 EQE H2 H2 H 0 1 N N N 64.665 -135.125 42.438 -7.426 -1.217 0.384 H2 EQE 34 EQE H3 H3 H 0 1 N N N 63.255 -133.770 43.960 -5.357 -2.897 1.872 H3 EQE 35 EQE H4 H4 H 0 1 N N N 64.011 -132.718 42.716 -7.036 -3.388 1.542 H4 EQE 36 EQE H5 H5 H 0 1 N N N 62.287 -133.198 42.559 -5.898 -3.145 0.194 H5 EQE 37 EQE H6 H6 H 0 1 N N N 64.498 -133.567 40.530 -7.367 0.203 2.416 H6 EQE 38 EQE H7 H7 H 0 1 N N N 63.883 -135.183 40.045 -7.922 -1.443 2.803 H7 EQE 39 EQE H8 H8 H 0 1 N N N 62.729 -133.861 40.429 -6.255 -0.951 3.190 H8 EQE 40 EQE H9 H9 H 0 1 N N N 61.950 -141.399 43.079 -0.725 2.582 -0.299 H9 EQE 41 EQE H10 H10 H 0 1 N N N 62.728 -140.621 40.871 -2.684 1.239 1.620 H10 EQE 42 EQE H11 H11 H 0 1 N N N 62.229 -142.346 40.816 -0.928 1.389 1.866 H11 EQE 43 EQE H12 H12 H 0 1 N N N 61.145 -141.075 40.154 -1.951 2.846 1.841 H12 EQE 44 EQE H13 H13 H 0 1 N N N 59.072 -139.219 46.020 2.190 -0.581 0.864 H13 EQE 45 EQE H14 H14 H 0 1 N N N 56.795 -138.393 46.463 2.606 -1.319 -2.068 H14 EQE 46 EQE H15 H15 H 0 1 N N N 58.693 -136.923 45.942 3.691 -2.546 0.508 H15 EQE 47 EQE H16 H16 H 0 1 N N N 58.332 -137.074 44.189 3.947 -3.184 -1.134 H16 EQE 48 EQE H17 H17 H 0 1 N N N 57.160 -136.261 45.280 4.636 -1.609 -0.675 H17 EQE 49 EQE H18 H18 H 0 1 N N N 56.031 -142.102 46.933 5.838 1.420 -1.276 H18 EQE 50 EQE H19 H19 H 0 1 N N N 57.693 -142.723 47.213 5.583 2.058 0.365 H19 EQE 51 EQE H21 H21 H 0 1 N N N 62.949 -136.565 40.331 -4.580 -2.095 -0.519 H21 EQE 52 EQE H22 H22 H 0 1 N N N 64.732 -136.899 41.764 -6.167 -0.074 -1.870 H22 EQE 53 EQE H23 H23 H 0 1 N N N 62.637 -138.986 42.880 -2.488 -0.856 0.440 H23 EQE 54 EQE H24 H24 H 0 1 N N N 59.918 -139.554 41.727 -1.327 0.650 -1.776 H24 EQE 55 EQE H25 H25 H 0 1 N N N 59.576 -142.018 43.350 -3.727 2.053 -0.452 H25 EQE 56 EQE H26 H26 H 0 1 N N N 59.336 -141.877 41.576 -2.932 3.643 -0.366 H26 EQE 57 EQE H27 H27 H 0 1 N N N 60.420 -143.148 42.238 -2.729 2.624 -1.811 H27 EQE 58 EQE H28 H28 H 0 1 N N N 58.257 -139.613 43.182 1.111 1.065 -1.293 H28 EQE 59 EQE H29 H29 H 0 1 N N N 55.635 -139.555 44.621 0.407 -2.031 -1.168 H29 EQE 60 EQE H30 H30 H 0 1 N N N 55.393 -137.779 44.514 1.477 -3.431 -1.422 H30 EQE 61 EQE H31 H31 H 0 1 N N N 56.565 -138.593 43.423 1.222 -2.792 0.219 H31 EQE 62 EQE H32 H32 H 0 1 N N N 56.413 -144.128 48.732 7.510 -0.290 -1.699 H32 EQE 63 EQE H33 H33 H 0 1 N N N 55.980 -144.322 51.145 9.633 -1.305 -0.974 H33 EQE 64 EQE H34 H34 H 0 1 N N N 56.105 -142.338 52.586 10.389 -1.046 1.356 H34 EQE 65 EQE H35 H35 H 0 1 N N N 56.630 -140.143 51.610 9.022 0.227 2.960 H35 EQE 66 EQE H36 H36 H 0 1 N N N 57.112 -139.963 49.210 6.903 1.249 2.233 H36 EQE 67 EQE OXT OXT O 0 1 N Y N 63.641 -137.010 43.952 -6.382 1.645 1.434 OXT EQE 68 EQE H20 H20 H 0 1 N N N 63.561 -137.349 44.836 -6.652 2.554 1.245 H20 EQE 69 # 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 EQE C7 C5 SING N N 1 EQE O12 C11 DOUB N N 2 EQE C17 C15 SING N N 3 EQE C9 C11 SING N N 4 EQE C9 O10 SING N N 5 EQE C9 C4 SING N N 6 EQE C11 N13 SING N N 7 EQE C5 C4 SING N N 8 EQE C5 C6 SING N N 9 EQE C4 C1 SING N N 10 EQE C15 C16 SING N N 11 EQE C15 C14 SING N N 12 EQE N13 C14 SING N N 13 EQE C14 C18 SING N N 14 EQE C1 O3 DOUB N N 15 EQE C18 N20 SING N N 16 EQE C18 O19 DOUB N N 17 EQE N20 C21 SING N N 18 EQE C23 C22 SING N N 19 EQE O26 C25 DOUB N N 20 EQE C24 C22 SING N N 21 EQE C21 C22 SING N N 22 EQE C21 C25 SING N N 23 EQE C25 O27 SING N N 24 EQE O27 C28 SING N N 25 EQE C28 C61 SING N N 26 EQE C61 C62 DOUB Y N 27 EQE C61 C66 SING Y N 28 EQE C62 C63 SING Y N 29 EQE C66 C65 DOUB Y N 30 EQE C63 C64 DOUB Y N 31 EQE C65 C64 SING Y N 32 EQE C4 H1 SING N N 33 EQE C5 H2 SING N N 34 EQE C6 H3 SING N N 35 EQE C6 H4 SING N N 36 EQE C6 H5 SING N N 37 EQE C7 H6 SING N N 38 EQE C7 H7 SING N N 39 EQE C7 H8 SING N N 40 EQE C15 H9 SING N N 41 EQE C17 H10 SING N N 42 EQE C17 H11 SING N N 43 EQE C17 H12 SING N N 44 EQE C21 H13 SING N N 45 EQE C22 H14 SING N N 46 EQE C24 H15 SING N N 47 EQE C24 H16 SING N N 48 EQE C24 H17 SING N N 49 EQE C28 H18 SING N N 50 EQE C28 H19 SING N N 51 EQE C9 H21 SING N N 52 EQE O10 H22 SING N N 53 EQE N13 H23 SING N N 54 EQE C14 H24 SING N N 55 EQE C16 H25 SING N N 56 EQE C16 H26 SING N N 57 EQE C16 H27 SING N N 58 EQE N20 H28 SING N N 59 EQE C23 H29 SING N N 60 EQE C23 H30 SING N N 61 EQE C23 H31 SING N N 62 EQE C62 H32 SING N N 63 EQE C63 H33 SING N N 64 EQE C64 H34 SING N N 65 EQE C65 H35 SING N N 66 EQE C66 H36 SING N N 67 EQE C1 OXT SING N N 68 EQE OXT H20 SING N N 69 # 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 EQE InChI InChI 1.03 "InChI=1S/C24H36N2O7/c1-13(2)17(23(30)31)20(27)22(29)25-18(14(3)4)21(28)26-19(15(5)6)24(32)33-12-16-10-8-7-9-11-16/h7-11,13-15,17-20,27H,12H2,1-6H3,(H,25,29)(H,26,28)(H,30,31)/t17-,18-,19-,20+/m0/s1" EQE InChIKey InChI 1.03 GGTVHVZKPHXGLU-LWYYNNOASA-N EQE SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@H](NC(=O)[C@H](O)[C@H](C(C)C)C(O)=O)C(=O)N[C@@H](C(C)C)C(=O)OCc1ccccc1" EQE SMILES CACTVS 3.385 "CC(C)[CH](NC(=O)[CH](O)[CH](C(C)C)C(O)=O)C(=O)N[CH](C(C)C)C(=O)OCc1ccccc1" EQE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)[C@@H]([C@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OCc1ccccc1)O)C(=O)O" EQE SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)C(C(C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)OCc1ccccc1)O)C(=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 EQE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S},3~{R})-4-[[(2~{S})-3-methyl-1-[[(2~{S})-3-methyl-1-oxidanylidene-1-phenylmethoxy-butan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-4-oxidanylidene-2-propan-2-yl-butanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EQE "Create component" 2018-04-09 EBI EQE "Initial release" 2018-09-12 RCSB #