Subject: RE: 3D to chemical name

From: "Tony Yuan" <TYuan {} cambridgesoft.com>
Date: Thu, 7 Jul 2005 09:48:36 -0400

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
>
>
>__________________________________________________
>Do You Yahoo!?
>Tired of spam?  Yahoo! Mail has the best spam protection around 
>http://mail.yahoo.com 

-= This is automatically added to each message by the mailing script =-
To send e-mail to subscribers of CCL put the string CCL: on your
Subject: line
and send your message to:  CHEMISTRY {} ccl.net

Send your subscription/unsubscription requests to:
CHEMISTRY-REQUEST {} ccl.net 
HOME Page: http://www.ccl.net   | Jobs Page: http://www.ccl.net/jobs 

If your is mail bouncing from ccl.net domain due to spam filters, please
use the Web based form from CCL Home Page 
-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+