Chemical Components in the PDB

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CS1 : Summary

Code

CS1

One-letter code

C

Molecule name

S-(2-ANILINYL-SULFANYL)-CYSTEINE

Synonyms

3-[(2-AMINOPHENYL)DITHIO]-L-ALANINE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-[(2-aminophenyl)disulfanyl]-L-alanine
OpenEye OEToolkits 1.5.0 (2R)-2-amino-3-(2-aminophenyl)disulfanyl-propanoic acid

Formula

C9 H12 N2 O2 S2

Formal charge

0

Molecular weight

244.334 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)CSSc1ccccc1N
SMILES CACTVS 3.341 N[CH](CSSc1ccccc1N)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)N)SSCC(C(=O)O)N
Canonical SMILES CACTVS 3.341 N[C@@H](CSSc1ccccc1N)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)N)SSC[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C9H12N2O2S2/c10-6-3-1-2-4-8(6)15-14-5-7(11)9(12)13/h1-4,7H,5,10-11H2,(H,12,13)/t7-/m0/s1

IUPAC InChI key

ZHCKRZMSUKPEHB-ZETCQYMHSA-N
CS1

wwPDB Information

Atom count

27 (15 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

CYS

Defined at

2007-02-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned