data_66E # _chem_comp.id 66E _chem_comp.name N-ethyl-L-valine _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H15 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-02-03 _chem_comp.pdbx_modified_date 2023-11-03 _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 145.200 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 66E _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 5HSV _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 66E C1 C1 C 0 1 N N N N N N -19.638 33.252 18.374 -2.204 0.067 -0.648 C1 66E 1 66E N N N 0 1 N N N Y Y N -19.557 34.742 18.684 -1.147 0.416 0.311 N 66E 2 66E CA CA C 0 1 N N S Y N N -20.801 35.486 18.680 0.182 0.137 -0.248 CA 66E 3 66E CB CB C 0 1 N N N N N N -21.492 35.426 17.271 1.210 1.073 0.391 CB 66E 4 66E CG1 CG1 C 0 1 N N N N N N -22.843 36.127 17.286 2.581 0.837 -0.247 CG1 66E 5 66E CG2 CG2 C 0 1 N N N N N N -20.582 36.065 16.236 0.786 2.526 0.165 CG2 66E 6 66E C C C 0 1 N N N Y N Y -21.715 35.005 19.764 0.559 -1.293 0.041 C 66E 7 66E O O O 0 1 N N N Y N Y -22.303 33.927 19.683 -0.203 -2.008 0.649 O 66E 8 66E C2 C2 C 0 1 N N N N N N -19.097 32.917 16.963 -3.572 0.247 0.013 C2 66E 9 66E H1 H1 H 0 1 N N N N N N -20.689 32.934 18.435 -2.134 0.718 -1.519 H1 66E 10 66E H3 H2 H 0 1 N N N N N N -19.045 32.702 19.120 -2.085 -0.971 -0.959 H2 66E 11 66E H H3 H 0 1 N Y N Y Y N -19.151 34.839 19.593 -1.224 1.380 0.599 H3 66E 12 66E HA H5 H 0 1 N N N Y N N -20.573 36.543 18.879 0.165 0.298 -1.326 H5 66E 13 66E H6 H6 H 0 1 N N N N N N -21.644 34.369 17.007 1.268 0.874 1.461 H6 66E 14 66E H7 H7 H 0 1 N N N N N N -23.493 35.656 18.038 2.523 1.037 -1.317 H7 66E 15 66E H8 H8 H 0 1 N N N N N N -22.702 37.189 17.536 3.313 1.505 0.208 H8 66E 16 66E H9 H9 H 0 1 N N N N N N -23.311 36.043 16.294 2.883 -0.198 -0.086 H9 66E 17 66E H10 H10 H 0 1 N N N N N N -19.610 35.551 16.234 0.600 2.690 -0.896 H10 66E 18 66E H11 H11 H 0 1 N N N N N N -21.043 35.981 15.241 -0.124 2.731 0.729 H11 66E 19 66E H12 H12 H 0 1 N N N N N N -20.435 37.127 16.483 1.580 3.193 0.502 H12 66E 20 66E H14 H14 H 0 1 N N N N N N -19.176 31.834 16.787 -3.692 1.285 0.324 H14 66E 21 66E H15 H15 H 0 1 N N N N N N -19.687 33.456 16.207 -4.357 -0.012 -0.698 H15 66E 22 66E H16 H16 H 0 1 N N N N N N -18.043 33.224 16.892 -3.643 -0.404 0.885 H16 66E 23 66E OXT O1 O 0 1 N Y N Y N Y -21.869 35.820 20.821 1.740 -1.774 -0.378 O1 66E 24 66E HXT H4 H 0 1 N Y N Y N Y -22.473 35.426 21.440 1.937 -2.698 -0.170 H4 66E 25 # 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 66E CG2 CB SING N N 1 66E C2 C1 SING N N 2 66E CB CG1 SING N N 3 66E CB CA SING N N 4 66E C1 N SING N N 5 66E CA N SING N N 6 66E CA C SING N N 7 66E O C DOUB N N 8 66E C1 H1 SING N N 9 66E C1 H3 SING N N 10 66E N H SING N N 11 66E CA HA SING N N 12 66E CB H6 SING N N 13 66E CG1 H7 SING N N 14 66E CG1 H8 SING N N 15 66E CG1 H9 SING N N 16 66E CG2 H10 SING N N 17 66E CG2 H11 SING N N 18 66E CG2 H12 SING N N 19 66E C2 H14 SING N N 20 66E C2 H15 SING N N 21 66E C2 H16 SING N N 22 66E C OXT SING N N 23 66E OXT HXT SING N N 24 # 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 66E SMILES ACDLabs 12.01 "C(NC(C(O)=O)C(C)C)C" 66E InChI InChI 1.03 "InChI=1S/C7H15NO2/c1-4-8-6(5(2)3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t6-/m0/s1" 66E InChIKey InChI 1.03 QHRMEJWWMGUKAM-LURJTMIESA-N 66E SMILES_CANONICAL CACTVS 3.385 "CCN[C@@H](C(C)C)C(O)=O" 66E SMILES CACTVS 3.385 "CCN[CH](C(C)C)C(O)=O" 66E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCN[C@@H](C(C)C)C(=O)O" 66E SMILES "OpenEye OEToolkits" 2.0.4 "CCNC(C(C)C)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 66E "SYSTEMATIC NAME" ACDLabs 12.01 N-ethyl-L-valine 66E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{S})-2-(ethylamino)-3-methyl-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 66E "Create component" 2016-02-03 EBI 66E "Initial release" 2017-08-16 RCSB 66E "Modify backbone" 2023-11-03 PDBE #