glutathione   Click here for help

GtoPdb Ligand ID: 6737

Synonyms: GSH
PDB Ligand
Compound class: Peptide
Comment: Tripeptide compound
2D Structure
Click here for help

2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

✖
Click here for structure editor
SMILES / InChI / InChIKey
Click here for help

SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

✖
Canonical SMILES SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Isomeric SMILES SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
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
InChI Key RWSXRVCMGQZWBV-WDSKDSINSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
Classification Click here for help
Compound class Peptide
IUPAC Name Click here for help
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
Synonyms Click here for help
GSH
Database Links Click here for help
CAS Registry No. 70-18-8 (source: Scifinder)
ChEBI CHEBI:16856
ChEMBL Ligand CHEMBL1543
DrugCentral Ligand 1312
GtoPdb PubChem SID 178103348
PubChem CID 124886
RCSB PDB Ligand GSH
Search Google for chemical match using the InChIKey RWSXRVCMGQZWBV-WDSKDSINSA-N
Search Google for chemicals with the same backbone RWSXRVCMGQZWBV
UniChem Compound Search for chemical match using the InChIKey RWSXRVCMGQZWBV-WDSKDSINSA-N
UniChem Connectivity Search for chemical match using the InChIKey RWSXRVCMGQZWBV-WDSKDSINSA-N
Wikipedia Glutathione