Un1Chem is a new web resource provided by the EBI, it is a ‘Unified Chemical Identifier’ system, designed to assist in the rapid cross-referencing of chemical structures, and their identifiers, between databases. Currently the uniChem contains data from 19 different databases:-

ChEMBL DrugBank PDBe (Protein Data Bank Europe) International Union of Basic and Clinical Pharmacology PubChem (‘Drugs of the Future’ subset) KEGG (Kyoto Encyclopedia of Genes and Genomes) Ligand ChEBI (Chemical Entities of Biological Interest). NIH Clinical Collection ZINC eMolecules IBM strategic IP insight platform and the National Institutes of Health Gene Expression Atlas IBM strategic IP insight platform and the National Institutes of Health. FDA/USP Substance Registration System (SRS) SureChem PharmGKB Human Metabolome Database (HMDB) Selleck PubChem (‘Thomson Pharma’ subset)

UniChem’s primary function is to maintain cross references between EBI chemistry resources. These include primary chemistry resources (ChEMBL, ChEBI and PDBeChem), and other resources where the main focus is not small molecules, but which may nevertheless contain some small molecule information (eg: Gene Expression Atlas).

Chambers, J., Davies, M., Gaulton, A., Hersey, A., Velankar, S., Petryszak, R., Hastings, J., Bellis, L., McGlinchey, S. and Overington, J.P. UniChem: A Unified Chemical Structure Cross-Referencing and Identifier Tracking System. Journal of Cheminformatics 2013, 5:3 (January 2013). DOI.

Searching uses either the source compound Id, InChI or InChI Key and has the following format

Since ChemBioDraw can generate InChi Keys I thought it might be interesting to write an applescript that access this service. The InChIKey is a short, fixed-length character signature based on a hash code of the InChI string. By definition, hashing is a one-way conversion procedure and the original structure cannot be restored from the InChiKey allowing confidential searchin

The Script

The script is shown below, the first part scripts the menu and sub menus of ChemBioDraw to get the InChI Key, we then construct the URL and then open in the default web browser.

The script can be downloaded from here

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