Chemical Components in the PDB

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PRR : Summary

Code

PRR

One-letter code

X

Molecule name

3-(METHYL-PYRIDINIUM)ALANINE

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(1-methylpyridinium-3-yl)-L-alanine
OpenEye OEToolkits 1.7.0 (2S)-2-azanyl-3-(1-methylpyridin-1-ium-3-yl)propanoic acid

Formula

C9 H13 N2 O2

Formal charge

1

Molecular weight

181.212 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(N)Cc1ccc[n+](c1)C
SMILES CACTVS 3.370 C[n+]1cccc(C[CH](N)C(O)=O)c1
SMILES OpenEye OEToolkits 1.7.0 C[n+]1cccc(c1)CC(C(=O)O)N
Canonical SMILES CACTVS 3.370 C[n+]1cccc(C[C@H](N)C(O)=O)c1
Canonical SMILES OpenEye OEToolkits 1.7.0 C[n+]1cccc(c1)C[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C9H12N2O2/c1-11-4-2-3-7(6-11)5-8(10)9(12)13/h2-4,6,8H,5,10H2,1H3/p+1/t8-/m0/s1

IUPAC InChI key

KGWLTLVMGZDZJW-QMMMGPOBSA-O
PRR

wwPDB Information

Atom count

26 (13 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned