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                    2024-09-27 
_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 
_chem_comp.pdbx_pcm                              Y 
# 
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 
LVN "Modify PCM"        2024-09-27 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         ? 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            LVN 
_pdbx_chem_comp_pcm.modified_residue_id                VAL 
_pdbx_chem_comp_pcm.type                               Oxidation 
_pdbx_chem_comp_pcm.category                           "Named protein modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
