Chemical Components in the PDB

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AKB : Summary

Code

AKB

One-letter code

X

Molecule name

2-AMINO-3-KETOBUTYRIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2-amino-3-oxobutanoic acid
OpenEye OEToolkits 1.5.0 (2S)-2-amino-3-oxo-butanoic acid

Formula

C4 H7 N O3

Formal charge

0

Molecular weight

117.103 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(C)C(N)C(=O)O
SMILES CACTVS 3.341 CC(=O)[CH](N)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(=O)C(C(=O)O)N
Canonical SMILES CACTVS 3.341 CC(=O)[C@H](N)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/t3-/m0/s1

IUPAC InChI key

SAUCHDKDCUROAO-VKHMYHEASA-N
AKB

wwPDB Information

Atom count

15 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-08-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned