Searching for alternative stereochemical and isotopic forms

Using the ChEBI ID for yohimbine (10093) you can conduct a wide search for data relating to the other molecular forms of the molecule. Instead of using the standard UniChem tool, access the ‘Connectivity Search’ tool. As before, paste the ChEBI ID into the text box, select the ‘src_compound_id’ button, then select ‘chebi’ from the drop down list, and finally click submit. The results we returned are shown below (Figure 7).

The search we conducted on the previous slide has returned a large number of hits for our query ID – 278 in total. With the basic UniChem search we only had a single hit in the ChEMBL database (CHEMBL15245). Now, with the Connectivity Search, we have additional hits from ChEMBL. These results include our original exact match as well as stereochemical and isotopic variants of yohimbine. 

The relationship between these hits and the query molecule can be discerned by exploring the links or by studying the columns in the result set, which indicate how different layers of the InChI vary from the equivalent layer in the query molecule.