Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

0QL : Summary

Code

0QL

One-letter code

C

Molecule name

3-[(2-aminoethyl)disulfanyl]-L-alanine

Synonyms

CYS-MTSEA

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[(2-aminoethyl)disulfanyl]-L-alanine
OpenEye OEToolkits 1.7.6 (2R)-2-azanyl-3-(2-azanylethyldisulfanyl)propanoic acid

Formula

C5 H12 N2 O2 S2

Formal charge

0

Molecular weight

196.291 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(N)CSSCCN
SMILES CACTVS 3.370 NCCSSC[CH](N)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 C(CSSCC(C(=O)O)N)N
Canonical SMILES CACTVS 3.370 NCCSSC[C@H](N)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C(CSSC[C@@H](C(=O)O)N)N

IUPAC InChI

InChI=1S/C5H12N2O2S2/c6-1-2-10-11-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1

IUPAC InChI key

WYQFVGPQTGCDJH-BYPYZUCNSA-N
0QL

wwPDB Information

Atom count

23 (11 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

CYS

Defined at

2012-04-16

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned