Chemical Components in the PDB

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4GJ : Summary

Code

4GJ

One-letter code

C

Molecule name

3-(pyridin-4-yldisulfanyl)-L-alanine

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(pyridin-4-yldisulfanyl)-L-alanine
OpenEye OEToolkits 1.7.6 (2R)-2-azanyl-3-(pyridin-4-yldisulfanyl)propanoic acid

Formula

C8 H10 N2 O2 S2

Formal charge

0

Molecular weight

230.307 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1ccc(SSCC(N)C(O)=O)cc1
SMILES CACTVS 3.385 N[CH](CSSc1ccncc1)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 c1cnccc1SSCC(C(=O)O)N
Canonical SMILES CACTVS 3.385 N[C@@H](CSSc1ccncc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cnccc1SSC[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C8H10N2O2S2/c9-7(8(11)12)5-13-14-6-1-3-10-4-2-6/h1-4,7H,5,9H2,(H,11,12)/t7-/m0/s1

IUPAC InChI key

KKZLPOFNAGBKFL-ZETCQYMHSA-N
4GJ

wwPDB Information

Atom count

24 (14 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

CYS

Defined at

2015-03-17

Last modified at

2015-07-10

Status

Released

Obsoleted

Not Assigned