Chemical Components in the PDB

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ABA : Summary

Code

ABA

One-letter code

A

Molecule name

ALPHA-AMINOBUTYRIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-aminobutanoic acid
OpenEye OEToolkits 1.7.6 (2S)-2-azanylbutanoic acid

Formula

C4 H9 N O2

Formal charge

0

Molecular weight

103.12 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(N)CC
SMILES CACTVS 3.385 CC[CH](N)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CCC(C(=O)O)N
Canonical SMILES CACTVS 3.385 CC[C@H](N)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1

IUPAC InChI key

QWCKQJZIFLGMSD-VKHMYHEASA-N

Is part of

9BA , UBZ , 29U
ABA

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

2015-02-19

Status

Released

Obsoleted

Not Assigned