Chemical Components in the PDB

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KIV : Summary

Code

KIV

One-letter code

X

Molecule name

3-METHYL-2-OXOBUTANOIC ACID

Synonyms

ALPHA-KETOISOVALERIC ACID
KETOVALINE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-methyl-2-oxobutanoic acid
OpenEye OEToolkits 1.5.0 3-methyl-2-oxo-butanoic acid

Formula

C5 H8 O3

Formal charge

0

Molecular weight

116.115 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(C(=O)O)C(C)C
SMILES CACTVS 3.341 CC(C)C(=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C)C(=O)C(=O)O
Canonical SMILES CACTVS 3.341 CC(C)C(=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)C(=O)C(=O)O

IUPAC InChI

InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)

IUPAC InChI key

QHKABHOOEWYVLI-UHFFFAOYSA-N
KIV

wwPDB Information

Atom count

16 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-01-16

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned