Chemical Components in the PDB

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COI : Summary

Code

COI

One-letter code

X

Molecule name

2-OXO-4-METHYLPENTANOIC ACID

Synonyms

alpha-ketoisocaproic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-methyl-2-oxopentanoic acid
OpenEye OEToolkits 1.7.6 4-methyl-2-oxidanylidene-pentanoic acid

Formula

C6 H10 O3

Formal charge

0

Molecular weight

130.142 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(C(=O)O)CC(C)C
SMILES CACTVS 3.370 CC(C)CC(=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(C)CC(=O)C(=O)O
Canonical SMILES CACTVS 3.370 CC(C)CC(=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)CC(=O)C(=O)O

IUPAC InChI

InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)

IUPAC InChI key

BKAJNAXTPSGJCU-UHFFFAOYSA-N
COI

wwPDB Information

Atom count

19 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2013-05-29

Status

Released

Obsoleted

Not Assigned