From chemistry-request@ccl.net Fri Jul  8 10:47:44 2005
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To: chemistry _()_ ccl.net, mclaro2727 _()_ yahoo.com
Subject: Re: CCL: 3D to chemical name
Message-ID: <1120831136.42ce86a06b781 _()_ webmail.njit.edu>
Date: Fri, 08 Jul 2005 09:58:56 -0400 (EDT)
From: dnp5 _()_ njit.edu
References: <4F7EC9B21FB40043A33952CF23582FE903C89823 _()_ EXCHANGE.camsoft.com>
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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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