Chemical Components in the PDB

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BAL : Summary

Code

BAL

One-letter code

X

Molecule name

BETA-ALANINE

Systematic names

ProgramVersionName
ACDLabs 12.01 beta-alanine
OpenEye OEToolkits 1.7.0 3-azanylpropanoic acid

Formula

C3 H7 N O2

Formal charge

0

Molecular weight

89.093 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCN
SMILES CACTVS 3.370 NCCC(O)=O
SMILES OpenEye OEToolkits 1.7.0 C(CN)C(=O)O
Canonical SMILES CACTVS 3.370 NCCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 C(CN)C(=O)O

IUPAC InChI

InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)

IUPAC InChI key

UCMIRNVEIXFBKS-UHFFFAOYSA-N

Is part of

5S4 , 0GQ , 0JR , 1SZ , 5YB , KH4 , PN4
BAL

wwPDB Information

Atom count

13 (6 without Hydrogen)

Polymer type

Amino Acid

Type description

peptide-like

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned