CCL: CAS number to 3D XYZ
- From: Dr M Karthikeyan <karthincl===gmail.com>
- Subject: CCL: CAS number to 3D XYZ
- Date: Fri, 28 Oct 2011 21:05:28 +0530
Sent to CCL by: Dr M Karthikeyan [karthincl()gmail.com]
Unfortunately the direct answer to your question is NO.
There is no software available other than Scifinder to fetch 2D/3D of
molecules from their databases.
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
moltable (dot) ncl (dot) res (dot) 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,>
.