Launch guide window

Launch NCBI Home Page

Goals

• Find the sarin PubChem Compound Summary page.
• Learn about the functional properties, physical character and structure of Sarin.
• Perform a search to retrieve analogs with 95%, 90% or 80% structural similarity.
• Save the compounds in a single combinatorial library file.

Steps

1. Retrieve the PubChem Compound Summary page for sarin
   
   • On the NCBI home page, enter sarin in the search box and click Go.
   • Find the PubChem Compound results and click on the number of hits, and then on the CID (Compound IDentifier) for the first record retrieved.

2. Find functional properties and calculated parameters for sarin
   
   • According to the Medical Subject Annotations section, what is sarin (unfortunately) used for and what is its mode of action?
   • Locate the following information in the record: alternate names for sarin, molecular weight, molecular formula, XLogP, InChI and SMILES.

3. Find structural analogs of sarin
   
   • Scroll to the top of the record. How many Similar Compounds are linked to sarin (score >= 90%)?
   • Click on Structure Search.
   • Select Similar Compounds, score >=80% in the Search Type menu, then click on Search.
   • How many more compounds do you retrieve than with the pre-computed Similar Compounds?

4. Create and save the sarin combinatorial library
   
   • Choose PubChem Download from the Display menu.
   • Choose your preferred format, then click Download.

Revised January 22, 2007