Chemical Components in the PDB

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AIB : Summary

Code

AIB

One-letter code

A

Molecule name

ALPHA-AMINOISOBUTYRIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 2-methyl-L-alanine
OpenEye OEToolkits 1.5.0 2-amino-2-methyl-propanoic acid

Formula

C4 H9 N O2

Formal charge

0

Molecular weight

103.12 Da

SMILES

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

IUPAC InChI

InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)

IUPAC InChI key

FUOOLUPWFVMBKG-UHFFFAOYSA-N

Is part of

3WZ , 3WD
AIB

wwPDB Information

Atom count

16 (7 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

ALA

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned