data_A1AUG
# 
_chem_comp.id                                    A1AUG 
_chem_comp.name                                  5-oxo-L-norvaline 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H9 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "L-glutamate gamma-aldehyde" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-05 
_chem_comp.pdbx_modified_date                    2025-05-30 
_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                       ? 
_chem_comp.three_letter_code                     A1AUG 
_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        9C36 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1AUG N   N1  N 0 1 N N N N N N -20.601 73.991 102.224 -0.861 1.802  -0.321 N   A1AUG 1  
A1AUG CA  C1  C 0 1 N N S N N N -21.482 74.887 101.531 -0.736 0.349  -0.494 CA  A1AUG 2  
A1AUG C   C2  C 0 1 N N N N N N -21.873 74.369 100.142 -1.986 -0.326 0.010  C   A1AUG 3  
A1AUG CB  C3  C 0 1 N N N N N N -20.741 76.197 101.332 0.472  -0.157 0.297  CB  A1AUG 4  
A1AUG CG  C4  C 0 1 N N N N N N -20.866 77.024 102.591 1.753  0.432  -0.295 CG  A1AUG 5  
A1AUG CD  C5  C 0 1 N N N N N N -21.685 78.201 102.120 2.943  -0.066 0.484  CD  A1AUG 6  
A1AUG OE1 O1  O 0 1 N N N N N N -21.242 79.210 101.970 3.849  -0.622 -0.088 OE1 A1AUG 7  
A1AUG O   O2  O 0 1 N N N N N N -22.894 74.822 99.582  -2.285 -1.571 -0.393 O   A1AUG 8  
A1AUG OXT O3  O 0 1 N N N N N N -21.182 73.508 99.564  -2.718 0.253  0.777  OXT A1AUG 9  
A1AUG H2  H1  H 0 1 N N N N N N -20.376 74.372 103.121 -1.612 2.170  -0.885 H2  A1AUG 10 
A1AUG H   H2  H 0 1 N N N N N N -21.051 73.106 102.341 -0.988 2.041  0.651  H   A1AUG 11 
A1AUG HA  H4  H 0 1 N N N N N N -22.393 75.068 102.120 -0.600 0.119  -1.551 HA  A1AUG 12 
A1AUG HB2 H5  H 0 1 N N N N N N -19.680 75.994 101.127 0.378  0.150  1.339  HB2 A1AUG 13 
A1AUG HB3 H6  H 0 1 N N N N N N -21.180 76.745 100.485 0.513  -1.245 0.241  HB3 A1AUG 14 
A1AUG HG3 H7  H 0 1 N N N N N N -21.387 76.467 103.384 1.847  0.125  -1.337 HG3 A1AUG 15 
A1AUG HG2 H8  H 0 1 N N N N N N -19.880 77.345 102.957 1.712  1.520  -0.239 HG2 A1AUG 16 
A1AUG HD  H9  H 0 1 N N N N N N -22.737 78.059 101.922 2.984  0.074  1.554  HD  A1AUG 17 
A1AUG H3  H10 H 0 1 N N N N N N -22.999 74.410 98.733  -3.097 -1.963 -0.043 H3  A1AUG 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 
A1AUG OXT C   DOUB N N 1  
A1AUG O   C   SING N N 2  
A1AUG C   CA  SING N N 3  
A1AUG CB  CA  SING N N 4  
A1AUG CB  CG  SING N N 5  
A1AUG CA  N   SING N N 6  
A1AUG OE1 CD  DOUB N N 7  
A1AUG CD  CG  SING N N 8  
A1AUG N   H2  SING N N 9  
A1AUG N   H   SING N N 10 
A1AUG CA  HA  SING N N 11 
A1AUG CB  HB2 SING N N 12 
A1AUG CB  HB3 SING N N 13 
A1AUG CG  HG3 SING N N 14 
A1AUG CG  HG2 SING N N 15 
A1AUG CD  HD  SING N N 16 
A1AUG O   H3  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 
A1AUG SMILES           ACDLabs              12.01 "O=CCCC(N)C(=O)O"                                                     
A1AUG InChI            InChI                1.06  "InChI=1S/C5H9NO3/c6-4(5(8)9)2-1-3-7/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1" 
A1AUG InChIKey         InChI                1.06  KABXUUFDPUOJMW-BYPYZUCNSA-N                                           
A1AUG SMILES_CANONICAL CACTVS               3.385 "N[C@@H](CCC=O)C(O)=O"                                                
A1AUG SMILES           CACTVS               3.385 "N[CH](CCC=O)C(O)=O"                                                  
A1AUG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C(C[C@@H](C(=O)O)N)C=O"                                              
A1AUG SMILES           "OpenEye OEToolkits" 2.0.7 "C(CC(C(=O)O)N)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 
A1AUG "SYSTEMATIC NAME" ACDLabs              12.01 5-oxo-L-norvaline                                 
A1AUG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-2-azanyl-5-oxidanylidene-pentanoic acid" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1AUG 
_pdbx_chem_comp_synonyms.name         "L-glutamate gamma-aldehyde" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AUG "Create component" 2024-06-05 RCSB 
A1AUG "Modify formula"   2024-07-18 PDBE 
A1AUG "Modify PCM"       2024-09-27 PDBE 
A1AUG "Initial release"  2025-06-04 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1AUG 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical 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               CD 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
