Re: CCL: 3D to chemical name
- From: dnp5 _()_ njit.edu
- Subject: Re: CCL: 3D to chemical name
- Date: Fri, 08 Jul 2005 09:58:56 -0400 (EDT)
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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