Chemical Components in the PDB

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2KT : Summary

Code

2KT

One-letter code

X

Molecule name

2-KETOBUTYRIC ACID

Synonyms

2-OXOBUTANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 2-oxobutanoic acid
OpenEye OEToolkits 1.7.0 2-oxobutanoic acid

Formula

C4 H6 O3

Formal charge

0

Molecular weight

102.089 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(C(=O)O)CC
SMILES CACTVS 3.370 CCC(=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.0 CCC(=O)C(=O)O
Canonical SMILES CACTVS 3.370 CCC(=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CCC(=O)C(=O)O

IUPAC InChI

InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)

IUPAC InChI key

TYEYBOSBBBHJIV-UHFFFAOYSA-N
2KT

wwPDB Information

Atom count

13 (7 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-12-10

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned