data_VEF
# 
_chem_comp.id                                    VEF 
_chem_comp.name                                  "(3S)-3-azanyl-2,2-bis(oxidanyl)butanoic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C4 H9 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(3S)-3-azanyl-2-oxidanylidene-butanoic acid (precursor); (3S)-3-amino-2-oxobutanoic acid (precursor); (2R,3S)-3-azanyl-2-oxidanyl-butanoic acid (reacted)" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-03-03 
_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                        135.119 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VEF 
_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        8COY 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
VEF N   N   N 0 1 N N N Y Y N 24.335 -48.978 -30.910 -2.436 0.154  0.374  N   VEF 1  
VEF C   C1  C 0 1 N N N Y N Y 23.456 -46.146 -33.263 1.315  -0.097 0.079  C1  VEF 2  
VEF CA  CA  C 0 1 N N S Y N N 24.190 -47.571 -31.236 -1.104 -0.452 0.497  CA  VEF 3  
VEF CB  CB  C 0 1 N N N N N N 25.390 -46.744 -30.769 -1.095 -1.813 -0.203 CB  VEF 4  
VEF O   O   O 0 1 N N N Y N Y 24.122 -45.111 -33.188 2.046  -0.312 -0.858 O   VEF 5  
VEF C2  C2  C 0 1 N N N Y N N 23.850 -47.421 -32.710 -0.065 0.463  -0.154 C2  VEF 6  
VEF O2  O2  O 0 1 N N N N N N 23.341 -48.438 -33.259 -0.152 1.768  0.421  O2  VEF 7  
VEF OXT OXT O 0 1 N Y N Y N Y 22.222 -46.200 -33.771 1.731  -0.357 1.329  OXT VEF 8  
VEF H   H   H 0 1 N N N Y Y N 24.559 -49.075 -29.940 -3.140 -0.432 0.797  H   VEF 9  
VEF H2  H2  H 0 1 N Y N Y Y N 23.478 -49.455 -31.103 -2.450 1.081  0.772  H2  VEF 10 
VEF HA  HA  H 0 1 N N N Y N N 23.320 -47.196 -30.677 -0.861 -0.585 1.551  HA  VEF 11 
VEF HB1 HB1 H 0 1 N N N N N N 25.559 -46.916 -29.696 -1.338 -1.680 -1.257 HB1 VEF 12 
VEF HB2 HB2 H 0 1 N N N N N N 26.285 -47.045 -31.334 -0.107 -2.262 -0.111 HB2 VEF 13 
VEF HB3 HB3 H 0 1 N N N N N N 25.189 -45.676 -30.942 -1.836 -2.464 0.261  HB3 VEF 14 
VEF HXT HXT H 0 1 N Y N Y N Y 21.957 -45.333 -34.054 2.624  -0.716 1.428  HXT VEF 15 
VEF O1  O1  O 0 1 N Y N N N N 24.871 -47.473 -33.116 -0.315 0.543  -1.559 O1  VEF 16 
VEF HO2 HO2 H 0 1 N N N N N N 23.658 -49.223 -32.828 0.007  1.789  1.374  HO2 VEF 17 
VEF HO1 HO1 H 0 1 N Y N N N N 25.156 -46.603 -33.370 -0.271 -0.308 -2.016 HO1 VEF 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 
VEF C   O   DOUB N N 1  
VEF C   C2  SING N N 2  
VEF O2  C2  SING N N 3  
VEF C2  CA  SING N N 4  
VEF CA  N   SING N N 5  
VEF CA  CB  SING N N 6  
VEF C   OXT SING N N 7  
VEF N   H   SING N N 8  
VEF N   H2  SING N N 9  
VEF CA  HA  SING N N 10 
VEF CB  HB1 SING N N 11 
VEF CB  HB2 SING N N 12 
VEF CB  HB3 SING N N 13 
VEF OXT HXT SING N N 14 
VEF C2  O1  SING N N 15 
VEF O2  HO2 SING N N 16 
VEF O1  HO1 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 
VEF InChI            InChI                1.06  "InChI=1S/C4H9NO4/c1-2(5)4(8,9)3(6)7/h2,8-9H,5H2,1H3,(H,6,7)/t2-/m0/s1" 
VEF InChIKey         InChI                1.06  LHXALDSAESJJGU-REOHCLBHSA-N                                             
VEF SMILES_CANONICAL CACTVS               3.385 "C[C@H](N)C(O)(O)C(O)=O"                                                
VEF SMILES           CACTVS               3.385 "C[CH](N)C(O)(O)C(O)=O"                                                 
VEF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](C(C(=O)O)(O)O)N"                                               
VEF SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C(C(=O)O)(O)O)N"                                                    
# 
_pdbx_chem_comp_identifier.comp_id           VEF 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(3~{S})-3-azanyl-2,2-bis(oxidanyl)butanoic acid" 
# 
loop_
_pdbx_chem_comp_synonyms.ordinal 
_pdbx_chem_comp_synonyms.comp_id 
_pdbx_chem_comp_synonyms.name 
_pdbx_chem_comp_synonyms.provenance 
_pdbx_chem_comp_synonyms.type 
1 VEF "(3S)-3-azanyl-2-oxidanylidene-butanoic acid (precursor)" AUTHOR ? 
2 VEF "(3S)-3-amino-2-oxobutanoic acid (precursor)"             AUTHOR ? 
3 VEF "(2R,3S)-3-azanyl-2-oxidanyl-butanoic acid (reacted)"     PDB    ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VEF "Create component"         2023-03-03 PDBE 
VEF "Modify leaving atom flag" 2023-03-08 PDBE 
VEF "Initial release"          2023-07-19 RCSB 
VEF "Modify backbone"          2023-11-03 PDBE 
VEF "Modify PCM"               2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            VEF 
_pdbx_chem_comp_pcm.modified_residue_id                ? 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain and backbone" 
_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      ? 
# 
