Chemical Components in the PDB

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1QQ : Summary

Code

1QQ

One-letter code

X

Molecule name

(3S)-3-methyl-2-oxopentanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-3-methyl-2-oxopentanoic acid
OpenEye OEToolkits 1.7.0 (3S)-3-methyl-2-oxo-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)C(C)CC
SMILES CACTVS 3.370 CC[CH](C)C(=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.0 CCC(C)C(=O)C(=O)O
Canonical SMILES CACTVS 3.370 CC[C@H](C)C(=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CC[C@H](C)C(=O)C(=O)O

IUPAC InChI

InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m0/s1

IUPAC InChI key

JVQYSWDUAOAHFM-BYPYZUCNSA-N
1QQ

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

2011-03-25

Last modified at

2011-07-13

Status

Released

Obsoleted

Not Assigned