Re: CCL: 3D to chemical name

Hi Claro:
 You can try ACD/ChemSketch 8.0 Freeware from the link below.
 http://www.acdlabs.com/download/chemsk.html
 Deepangi
 Quoting Tony Yuan <TYuan _()_ cambridgesoft.com>:
 >
 >
 > Try ChemDraw.  It can do 3D => 2D => Chemical Name.
 > Also try ChemFinder.com and ChemACX.com, you can search suppliers by
 > doing structure query.
 > Chem3D can convert PDB files to MDL mol files and CDX files.
 >
 > Good luck!
 >
 > -----Original Message-----
 > From: Computational Chemistry List [mailto:chemistry-request
 _()_ ccl.net]
 > On
 > Behalf Of Noel O'Boyle
 > Sent: Thursday, July 07, 2005 4:01 AM
 > To: chemistry _()_ ccl.net
 > Cc: mclaro2727 _()_ yahoo.com
 > Subject: CCL: 3D to chemical name
 > Importance: Low
 >
 > Dear Claro,
 >
 > Many chemical don't have simple names, and many suppliers use
 > different
 > names
 > for the same chemical. What you need is the supplier code for the
 > chemical.
 > It is sometimes possible (for example, on the sigma-aldrich webpage)
 > to
 > search
 > the supplier's catalogue using the chemical formula, or by drawing the
 > molecule
 > on the web page.
 >
 > A note of warning: often the ligand structures taken from pdb files
 > contain
 > just the carbon skeleton, and are missing protons and bond orders.
 > Just
 > to
 > make your life easier :-)
 >
 > Regards,
 > Noel O'Boyle.
 >
 > >-- Original Message --
 > >Date: Wed, 6 Jul 2005 13:33:44 -0700 (PDT)
 > >From: michelle claro <mclaro2727 _()_ yahoo.com>
 > >Subject: CCL: 3D to chemical name
 > >To: chemistry _()_ ccl.net
 > >Reply-To: chemistry _()_ ccl.net
 > >
 > >
 > >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
 > >
 > >
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