data_LVN # _chem_comp.id LVN _chem_comp.name "(3S)-4-oxo-L-valine" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H9 N O3" _chem_comp.mon_nstd_parent_comp_id VAL _chem_comp.pdbx_synonyms "(2S,3S)-2-amino-3-methyl-4-oxo-butanoic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-11-29 _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 131.130 _chem_comp.one_letter_code V _chem_comp.three_letter_code LVN _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 3KT7 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 LVN C C C 0 1 N N N Y N Y -43.950 -29.991 -30.584 -1.586 0.255 0.145 C LVN 1 LVN N N N 0 1 N N N Y Y N -44.289 -28.014 -29.319 -0.166 -1.569 0.893 N LVN 2 LVN O O O 0 1 N N N Y N Y -42.729 -30.026 -30.580 -2.292 -0.587 -0.359 O LVN 3 LVN CA CA C 0 1 N N S Y N N -44.752 -28.701 -30.522 -0.223 -0.119 0.666 CA LVN 4 LVN CB CB C 0 1 N N S N N N -44.481 -27.842 -31.746 0.841 0.278 -0.359 CB LVN 5 LVN CG1 CG1 C 0 1 N N N N N N -44.899 -28.577 -33.021 2.205 -0.095 0.162 CG1 LVN 6 LVN OG1 OG1 O 0 1 N N N N N N -45.975 -29.171 -33.094 3.043 0.758 0.327 OG1 LVN 7 LVN CG2 CG2 C 0 1 N N N N N N -45.241 -26.523 -31.626 0.580 -0.455 -1.676 CG2 LVN 8 LVN OXT OXT O 0 1 N Y N Y N Y -44.932 -31.156 -30.339 -2.015 1.523 0.234 OXT LVN 9 LVN H H H 0 1 N N N Y Y N -44.781 -27.149 -29.218 -0.815 -1.848 1.614 H LVN 10 LVN H2 H2 H 0 1 N Y N Y Y N -44.460 -28.590 -28.520 -0.335 -2.076 0.038 H2 LVN 11 LVN HA HA H 0 1 N N N Y N N -45.834 -28.899 -30.498 -0.037 0.403 1.604 HA LVN 12 LVN HB HB H 0 1 N N N N N N -43.402 -27.635 -31.804 0.799 1.354 -0.528 HB LVN 13 LVN HG11 HG11 H 0 0 N N N N N N -44.237 -28.575 -33.874 2.433 -1.126 0.388 HG11 LVN 14 LVN HG21 HG21 H 0 0 N N N N N N -45.043 -25.903 -32.513 1.338 -0.172 -2.406 HG21 LVN 15 LVN HG22 HG22 H 0 0 N N N N N N -46.320 -26.727 -31.554 0.622 -1.531 -1.507 HG22 LVN 16 LVN HG23 HG23 H 0 0 N N N N N N -44.908 -25.989 -30.724 -0.406 -0.185 -2.053 HG23 LVN 17 LVN HXT HXT H 0 1 N Y N Y N Y -44.443 -31.954 -30.174 -2.895 1.716 -0.117 HXT LVN 18 # 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 LVN C O DOUB N N 1 LVN C CA SING N N 2 LVN C OXT SING N N 3 LVN N CA SING N N 4 LVN CA CB SING N N 5 LVN CB CG1 SING N N 6 LVN CB CG2 SING N N 7 LVN CG1 OG1 DOUB N N 8 LVN N H SING N N 9 LVN N H2 SING N N 10 LVN CA HA SING N N 11 LVN CB HB SING N N 12 LVN CG1 HG11 SING N N 13 LVN CG2 HG21 SING N N 14 LVN CG2 HG22 SING N N 15 LVN CG2 HG23 SING N N 16 LVN OXT HXT SING N N 17 # 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 LVN SMILES_CANONICAL CACTVS 3.352 "C[C@H](C=O)[C@H](N)C(O)=O" LVN SMILES CACTVS 3.352 "C[CH](C=O)[CH](N)C(O)=O" LVN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@H](C=O)[C@@H](C(=O)O)N" LVN SMILES "OpenEye OEToolkits" 1.7.0 "CC(C=O)C(C(=O)O)N" LVN InChI InChI 1.03 "InChI=1S/C5H9NO3/c1-3(2-7)4(6)5(8)9/h2-4H,6H2,1H3,(H,8,9)/t3-,4+/m1/s1" LVN InChIKey InChI 1.03 JHWQDNUTTOUUKV-DMTCNVIQSA-N # _pdbx_chem_comp_identifier.comp_id LVN _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.6.1 _pdbx_chem_comp_identifier.identifier "(2S,3S)-2-azanyl-3-methyl-4-oxo-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 LVN "Create component" 2009-11-29 PDBJ LVN "Modify descriptor" 2011-06-04 RCSB LVN "Modify synonyms" 2021-03-13 RCSB LVN "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id LVN _pdbx_chem_comp_synonyms.name "(2S,3S)-2-amino-3-methyl-4-oxo-butanoic acid" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? #