Chemical Components in the PDB

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GSH : Summary

Code

GSH

One-letter code

X

Molecule name

GLUTATHIONE

Systematic names

ProgramVersionName
ACDLabs 12.01 L-gamma-glutamyl-L-cysteinylglycine
OpenEye OEToolkits 1.7.6 (2S)-2-azanyl-5-[[(2R)-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

Formula

C10 H17 N3 O6 S

Formal charge

0

Molecular weight

307.323 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCC(=O)O)C(NC(=O)CCC(C(=O)O)N)CS
SMILES CACTVS 3.370 N[CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
Canonical SMILES CACTVS 3.370 N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1

IUPAC InChI key

RWSXRVCMGQZWBV-WDSKDSINSA-N
GSH

wwPDB Information

Atom count

37 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2014-04-22

Status

Released

Obsoleted

Not Assigned