Chemical Components in the PDB

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9WV : Summary

Code

9WV

One-letter code

A

Molecule name

beta-alanyl-3-amino-L-alanine

Systematic names

ProgramVersionName
ACDLabs 12.01 beta-alanyl-3-amino-L-alanine
OpenEye OEToolkits 2.0.6 (2~{S})-3-azanyl-2-(3-azanylpropanoylamino)propanoic acid

Formula

C6 H13 N3 O3

Formal charge

0

Molecular weight

175.186 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NCC(NC(=O)CCN)C(O)=O
SMILES CACTVS 3.385 NCCC(=O)N[CH](CN)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 C(CN)C(=O)NC(CN)C(=O)O
Canonical SMILES CACTVS 3.385 NCCC(=O)N[C@@H](CN)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C(CN)C(=O)N[C@@H](CN)C(=O)O

IUPAC InChI

InChI=1S/C6H13N3O3/c7-2-1-5(10)9-4(3-8)6(11)12/h4H,1-3,7-8H2,(H,9,10)(H,11,12)/t4-/m0/s1

IUPAC InChI key

GCVUIVWSQPUJMO-BYPYZUCNSA-N
9WV

wwPDB Information

Atom count

25 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

L-peptide linking

Type code

HETAIN

Is modified

Yes

Standard parent

ALA

Defined at

2017-06-20

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned