Re: CCL: 3D to chemical name

[Christoph Steinbeck <c.steinbeck(at)uni-koeln.de>]

 michelle claro wrote:
>  Hello,
>  I have about 50 pdb structures (no protein in the pdb just the ligand)
>  but I need the chemical names in order to purchase them.  What is the
>  easiest way to get a chemical name from a pdb?  Thanks in advance.
>  
>  M. Claro
>  
You could convert them to SMILES with one of the common tools
 (OpenBabel, for
 example) and use the SMILES to search the ZINC database
 (http://blaster.docking.org/zinc/).
 The result will even contain the vendor to buy from.
 Cheers,
 Chris
 --
 Priv. Doz. Dr. Christoph Steinbeck (c.steinbeck(at)uni-koeln.de)
 Head of the Research Group for Molecular Informatics
 Cologne University BioInformatics Center (http://almost.cubic.uni-koeln.de)
 Z|lpicher Str. 47, 50674 Cologne
 Tel: +49(0)221-470-7426   Fax: +49 (0) 221-470-7786
 What is man but that lofty spirit - that sense of enterprise.
 ... Kirk, "I, Mudd," stardate 4513.3..