There are two common text string formats for chemical structures available today: SMILES, which has been around a long time and is well established, and InChI, the IUPAC Identifier, a fairly new player but quickly gaining ground.
There are a number of ways to generate these strings from a chemical structure representation and one I recommend at the desktop (I’m biased since it’s one of the products I manage in my day job) is ACD/ChemSketch. There is a commercial ware version and a freeware version, downloaded over 780,000 times

As an online service however you can use ChemSpider for the purpose of converting SMILES strings or InChI strings. Simply visit the Services page and paste in your SMILES string or InChI string and Convert to Structure. The services provided here utilize the ACD/Name to Structure capabilities but can also be performed using the OpenBabel libraries. Following conversion of the identifier the structure can then be downloaded to the desktop for further manipulation.

For example, the SMILES string shown here can be converted as shown below: COc4cc1c(CCN3CC\C2=C\C[C@@H](C[C@@]123)OC)cc4OC
A similar operation can be conducted for InChI string conversion. In a later “Did You Know” posting we will show you how to generate SMILES and InChI’s using ChemSpider services.

SMILES to structure

Stumble it!

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