From owner-chemistry-: at :-ccl.net Fri Oct 28 13:25:00 2011 From: "karthikeyan m.karthikeyan%a%ncl.res.in" To: CCL Subject: CCL: CAS number to 3D XYZ Message-Id: <-45765-111028103012-15801-Ci8DjKVIDYduKQerNn+ZkA ~ server.ccl.net> X-Original-From: karthikeyan Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="ISO-8859-1"; format=flowed Date: Fri, 28 Oct 2011 19:57:30 +0530 MIME-Version: 1.0 Sent to CCL by: karthikeyan [m.karthikeyan#ncl.res.in] I am really feeling sorry for this question. Unfortunately the answer is NO. Only way to get CAS number into 3D structure is to search through SCIFINDER (Windows/Linux/Web) subscription Look up for CASRN to Structure (some of the cas numbers are assigned for mixtures , compositions etc.,) a) Get the image or 2d structure b) use tools of scifinder or Chemaxon MarvinView to create 3D (optimized / rapid) structure. CAS RN to Structure tools not yet available for free. e.g., for example CASRN for dyes 548-62-9 C.I. Basic Violet 3 with 0.1% of Michler's ketone 91315-45-6 C.I. Pigment White 25 91432-92-7 C.I. Solvent Red 96 915026-98-1 C.I. Reactive Red 264 916900-16-8 C.I. Disperse Blue 183:1 99549-42-5 C.I. Fluorescent Brightener 263 CASRN for mixtures.. Tail gas (petroleum), gas recovery plant deethanizer 68308-05-4 Fuel gases, refinery 68308-27-0 Alkanes, C1-2 68475-57-0 Alkanes, C2-3 68475-58-1 Alkanes, C3-4 68475-59-2 Alkanes, C4-5 68475-60-5 Wish you goodluck M.Karthikeyan http://moltable.ncl.res.in On 10/28/2011 6:53 PM, S P lcqsigi : hotmail.com wrote: > Sent to CCL by: "S P" [lcqsigi..hotmail.com] > Dear CCL, > > Is there any unix/linux tool that can take a CAS number of a given molecular structure and convert it into a 3D-xyz coordinates representation? > > Thanks,> > > . > Disclaimer: This message and the information contained herein is proprietary and confidential and subject to the policy statement of the National Chemical Laboratory, Pune, India. You may review the policy at http://www.ncl-india.org/common/webmailDisclaimer.htm