From chemistry-request%!at!%ccl.net Thu Jul  7 04:00:51 2005
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From: "Noel O'Boyle" <noel.oboyle2(at)mail.dcu.ie>
Subject: RE: CCL: 3D to chemical name 
To: chemistry(at)ccl.net
Cc: mclaro2727(at)yahoo.com
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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(at)yahoo.com>
>Subject: CCL: 3D to chemical name 
>To: chemistry(at)ccl.net
>Reply-To: chemistry(at)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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