data_E6D # _chem_comp.id E6D _chem_comp.name "ethyl (3S)-3-hydroxy-4-({(2S)-4-methyl-1-[(3-methylbutyl)amino]-1-oxopentan-2-yl}amino)-4-oxobutanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H32 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-01 _chem_comp.pdbx_modified_date 2016-10-20 _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 344.446 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E6D _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5EZS _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 E6D C14 C1 C 0 1 N N N 22.997 39.511 8.130 -6.058 -3.304 0.697 C14 E6D 1 E6D C13 C2 C 0 1 N N N 22.803 40.303 6.862 -6.432 -2.127 -0.206 C13 E6D 2 E6D C15 C3 C 0 1 N N N 21.786 41.306 7.230 -7.889 -1.734 0.046 C15 E6D 3 E6D C12 C4 C 0 1 N N N 22.269 39.443 5.680 -5.522 -0.937 0.103 C12 E6D 4 E6D C11 C5 C 0 1 N N N 20.834 38.947 5.690 -4.080 -1.288 -0.267 C11 E6D 5 E6D N10 N1 N 0 1 N N N 19.786 39.922 5.276 -3.208 -0.149 0.029 N10 E6D 6 E6D C8 C6 C 0 1 N N N 19.857 41.083 4.496 -1.886 -0.230 -0.217 C8 E6D 7 E6D O9 O1 O 0 1 N N N 18.848 41.753 4.261 -1.417 -1.246 -0.684 O9 E6D 8 E6D C7 C7 C 0 1 N N S 21.247 41.532 3.852 -0.989 0.943 0.088 C7 E6D 9 E6D C19 C8 C 0 1 N N N 22.208 42.368 4.675 -1.443 2.157 -0.725 C19 E6D 10 E6D C20 C9 C 0 1 N N N 21.886 43.779 5.065 -0.613 3.378 -0.325 C20 E6D 11 E6D C22 C10 C 0 1 N N N 23.112 44.662 4.988 -0.980 4.561 -1.223 C22 E6D 12 E6D C21 C11 C 0 1 N N N 21.453 43.734 6.527 -0.905 3.736 1.134 C21 E6D 13 E6D N6 N2 N 0 1 N N N 21.145 41.960 2.420 0.392 0.606 -0.266 N6 E6D 14 E6D C4 C12 C 0 1 N N N 22.112 41.670 1.560 1.416 1.235 0.343 C4 E6D 15 E6D O5 O2 O 0 1 N N N 23.075 41.084 1.914 1.195 2.080 1.185 O5 E6D 16 E6D C3 C13 C 0 1 N N S 21.958 42.017 0.030 2.837 0.889 -0.021 C3 E6D 17 E6D O1 O3 O 0 1 N N N 20.664 42.287 -0.344 3.732 1.764 0.669 O1 E6D 18 E6D C2 C14 C 0 1 N N N 22.892 43.154 -0.464 3.128 -0.558 0.380 C2 E6D 19 E6D C16 C15 C 0 1 N N N 22.533 43.453 -1.898 4.506 -0.943 -0.094 C16 E6D 20 E6D O18 O4 O 0 1 N N N 23.087 42.915 -2.823 5.186 -0.142 -0.691 O18 E6D 21 E6D O17 O5 O 0 1 N N N 21.576 44.381 -2.037 4.978 -2.177 0.148 O17 E6D 22 E6D C23 C16 C 0 1 N N N 20.858 44.358 -3.261 6.313 -2.478 -0.338 C23 E6D 23 E6D H1 H1 H 0 1 N N N 23.374 40.174 8.923 -6.707 -4.152 0.477 H1 E6D 24 E6D H2 H2 H 0 1 N N N 22.036 39.077 8.442 -5.020 -3.584 0.518 H2 E6D 25 E6D H3 H3 H 0 1 N N N 23.723 38.704 7.951 -6.181 -3.014 1.741 H3 E6D 26 E6D H4 H4 H 0 1 N N N 23.744 40.791 6.569 -6.310 -2.417 -1.250 H4 E6D 27 E6D H5 H5 H 0 1 N N N 22.158 41.917 8.065 -8.012 -1.444 1.089 H5 E6D 28 E6D H6 H6 H 0 1 N N N 21.580 41.954 6.365 -8.156 -0.896 -0.598 H6 E6D 29 E6D H7 H7 H 0 1 N N N 20.860 40.795 7.534 -8.538 -2.582 -0.175 H7 E6D 30 E6D H8 H8 H 0 1 N N N 22.912 38.553 5.619 -5.845 -0.072 -0.476 H8 E6D 31 E6D H9 H9 H 0 1 N N N 22.390 40.046 4.768 -5.578 -0.703 1.166 H9 E6D 32 E6D H10 H10 H 0 1 N N N 20.601 38.622 6.715 -3.757 -2.153 0.313 H10 E6D 33 E6D H11 H11 H 0 1 N N N 20.775 38.085 5.009 -4.024 -1.522 -1.330 H11 E6D 34 E6D H12 H12 H 0 1 N N N 18.870 39.710 5.615 -3.583 0.664 0.403 H12 E6D 35 E6D H13 H13 H 0 1 N N N 21.778 40.572 3.776 -1.045 1.176 1.151 H13 E6D 36 E6D H14 H14 H 0 1 N N N 22.373 41.817 5.613 -1.303 1.955 -1.788 H14 E6D 37 E6D H15 H15 H 0 1 N N N 23.148 42.411 4.105 -2.497 2.353 -0.528 H15 E6D 38 E6D H16 H16 H 0 1 N N N 21.078 44.183 4.438 0.447 3.150 -0.438 H16 E6D 39 E6D H17 H17 H 0 1 N N N 22.844 45.688 5.279 -2.040 4.788 -1.110 H17 E6D 40 E6D H18 H18 H 0 1 N N N 23.884 44.277 5.670 -0.389 5.431 -0.938 H18 E6D 41 E6D H19 H19 H 0 1 N N N 23.499 44.662 3.958 -0.772 4.306 -2.262 H19 E6D 42 E6D H20 H20 H 0 1 N N N 21.203 44.750 6.867 -0.314 4.606 1.420 H20 E6D 43 E6D H21 H21 H 0 1 N N N 20.570 43.086 6.628 -1.965 3.964 1.247 H21 E6D 44 E6D H22 H22 H 0 1 N N N 22.274 43.333 7.140 -0.643 2.894 1.774 H22 E6D 45 E6D H23 H23 H 0 1 N N N 20.342 42.468 2.110 0.569 -0.069 -0.939 H23 E6D 46 E6D H24 H24 H 0 1 N N N 22.281 41.113 -0.508 2.975 1.003 -1.096 H24 E6D 47 E6D H25 H25 H 0 1 N N N 20.094 41.590 -0.041 3.665 1.715 1.632 H25 E6D 48 E6D H26 H26 H 0 1 N N N 23.942 42.831 -0.400 3.078 -0.652 1.465 H26 E6D 49 E6D H27 H27 H 0 1 N N N 22.747 44.053 0.154 2.390 -1.217 -0.076 H27 E6D 50 E6D H28 H28 H 0 1 N N N 20.107 45.160 -3.309 6.341 -2.360 -1.421 H28 E6D 51 E6D H29 H29 H 0 1 N N N 21.529 44.431 -4.130 7.029 -1.795 0.120 H29 E6D 52 E6D C24 C17 C 0 1 N N N ? ? ? 6.676 -3.918 0.029 C24 E6D 53 E6D H30 H30 H 0 1 N N N ? ? ? 7.679 -4.144 -0.336 H30 E6D 54 E6D H31 H31 H 0 1 N N N ? ? ? 6.649 -4.036 1.112 H31 E6D 55 E6D H32 H32 H 0 1 N N N ? ? ? 5.961 -4.601 -0.429 H32 E6D 56 # 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 E6D C23 O17 SING N N 1 E6D O18 C16 DOUB N N 2 E6D O17 C16 SING N N 3 E6D C16 C2 SING N N 4 E6D C2 C3 SING N N 5 E6D O1 C3 SING N N 6 E6D C3 C4 SING N N 7 E6D C4 O5 DOUB N N 8 E6D C4 N6 SING N N 9 E6D N6 C7 SING N N 10 E6D C7 C8 SING N N 11 E6D C7 C19 SING N N 12 E6D O9 C8 DOUB N N 13 E6D C8 N10 SING N N 14 E6D C19 C20 SING N N 15 E6D C22 C20 SING N N 16 E6D C20 C21 SING N N 17 E6D N10 C11 SING N N 18 E6D C12 C11 SING N N 19 E6D C12 C13 SING N N 20 E6D C13 C15 SING N N 21 E6D C13 C14 SING N N 22 E6D C14 H1 SING N N 23 E6D C14 H2 SING N N 24 E6D C14 H3 SING N N 25 E6D C13 H4 SING N N 26 E6D C15 H5 SING N N 27 E6D C15 H6 SING N N 28 E6D C15 H7 SING N N 29 E6D C12 H8 SING N N 30 E6D C12 H9 SING N N 31 E6D C11 H10 SING N N 32 E6D C11 H11 SING N N 33 E6D N10 H12 SING N N 34 E6D C7 H13 SING N N 35 E6D C19 H14 SING N N 36 E6D C19 H15 SING N N 37 E6D C20 H16 SING N N 38 E6D C22 H17 SING N N 39 E6D C22 H18 SING N N 40 E6D C22 H19 SING N N 41 E6D C21 H20 SING N N 42 E6D C21 H21 SING N N 43 E6D C21 H22 SING N N 44 E6D N6 H23 SING N N 45 E6D C3 H24 SING N N 46 E6D O1 H25 SING N N 47 E6D C2 H26 SING N N 48 E6D C2 H27 SING N N 49 E6D C23 H28 SING N N 50 E6D C23 H29 SING N N 51 E6D C23 C24 SING N N 52 E6D C24 H30 SING N N 53 E6D C24 H31 SING N N 54 E6D C24 H32 SING N N 55 # 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 E6D SMILES ACDLabs 12.01 "CC(C)CCNC(=O)C(CC(C)C)NC(=O)C(O)CC(=O)OCC" E6D InChI InChI 1.03 "InChI=1S/C17H32N2O5/c1-6-24-15(21)10-14(20)17(23)19-13(9-12(4)5)16(22)18-8-7-11(2)3/h11-14,20H,6-10H2,1-5H3,(H,18,22)(H,19,23)/t13-,14-/m0/s1" E6D InChIKey InChI 1.03 FGRTVYZNNRCSAS-KBPBESRZSA-N E6D SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)C[C@H](O)C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C" E6D SMILES CACTVS 3.385 "CCOC(=O)C[CH](O)C(=O)N[CH](CC(C)C)C(=O)NCCC(C)C" E6D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOC(=O)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C)O" E6D SMILES "OpenEye OEToolkits" 2.0.6 "CCOC(=O)CC(C(=O)NC(CC(C)C)C(=O)NCCC(C)C)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 E6D "SYSTEMATIC NAME" ACDLabs 12.01 "ethyl (3S)-3-hydroxy-4-({(2S)-4-methyl-1-[(3-methylbutyl)amino]-1-oxopentan-2-yl}amino)-4-oxobutanoate" E6D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "ethyl (3~{S})-4-[[(2~{S})-4-methyl-1-(3-methylbutylamino)-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-4-oxidanylidene-butanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E6D "Create component" 2015-12-01 RCSB E6D "Initial release" 2016-04-13 RCSB E6D "Other modification" 2016-10-20 RCSB #