From chemistry-request%!at!%ccl.net Thu Jul 7 04:00:51 2005 Received: from hawk.dcu.ie (mail.dcu.ie [136.206.1.5]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j6780ncU018610 for ; Thu, 7 Jul 2005 04:00:49 -0400 Received: from [131.111.121.130] by hawk.dcu.ie with HTTP; Thu, 7 Jul 2005 09:00:46 +0100 Date: Thu, 7 Jul 2005 09:00:46 +0100 Message-ID: <4282FBD500041F54(at)hawk.dcu.ie> In-Reply-To: <20050706203344.20245.qmail(at)web33803.mail.mud.yahoo.com> From: "Noel O'Boyle" Subject: RE: CCL: 3D to chemical name To: chemistry(at)ccl.net Cc: mclaro2727(at)yahoo.com MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.4 X-Spam-Checker-Version: SpamAssassin 3.0.4 (2005-06-05) on server.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id j6780pcU018614 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 >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 > > >__________________________________________________ >Do You Yahoo!? >Tired of spam? Yahoo! Mail has the best spam protection around >http://mail.yahoo.com