Chemical Components in the PDB

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ALQ : Summary

Code

ALQ

One-letter code

X

Molecule name

2-METHYL-PROPIONIC ACID

Systematic names

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

Formula

C4 H8 O2

Formal charge

0

Molecular weight

88.105 Da

SMILES

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

IUPAC InChI

InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)

IUPAC InChI key

KQNPFQTWMSNSAP-UHFFFAOYSA-N
ALQ

wwPDB Information

Atom count

14 (6 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

Yes

Standard parent

Not Assigned

Defined at

2000-08-25

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned