Subject: structure of 3TC/d4T

From: tj ODonnell <[email-masked]>
Date: Thu, 9 Nov 1995 10:41:15 -0600 (CST)

> 
> TJ O'Donnell asked about d4T (and I have no idea, what it could be).
> He also mentioned 3TC:
> 
> Maybe it would be of general interest to know how you found it ?
> [ I could not, and asked my chemistry friends, who informed me
>   that it is (2'R-cis)-2'-deoxy-3'-thiacytidine ]

I found 3TC referred to in
http://health.nyam.org:8000/public_html/network/sf.html
after a NetSearch using http://home.mcom.com/home/internet-search.html
Info in sf.html connected 3TC to Epivir and lamivudine.
I usually rely on the Merck Index to decipher the plethora
of chemical synonyms, but the latest edition (1989) did not
have these relatively new drugs.  Is there a Merck Index on-line?
I thought I heard about this a while back.  Sure would be swell.

> 
> While we are at it, TJ O'Donnell wants "a real structure (2D or 3D) of d4T".
> That made me wonder just how commonly used Smiles strings are.
> Would most CCL'ers be able to decipher "N1C(=O)N(C=C[C]1N)C2OC(C3C2S3)CO"
> as the equivalent of 2'R-cis)-2'-deoxy-3'-thiacytidine (minus chirality) ?
> Commercial software like Catalyst, Daylight and Sybyl support it,
> but is there anything for academic users ?

> Leif Norskov
> Novo Nordisk A/S
> Copenhagen
> Denmark
> [email-masked]

I would like to see wider acceptance and use of Smiles strings
to name chemical structures.  There are extensions of Smiles to
handle chirality.  I know Concord supports Smiles.  Is that
"for academic users"?  Does Concord exists outside of Sybyl?
Steve Layten wrote in response to my inquiry about d4T and 3TC:

2-D structure diagrams can be obtained for both substances in the CAS Registry
file on STN. A CONCORD (Tripos, Inc.) generated 3D structure of the latter
substance can be downloaded from STN.

Can STN be used to generate 3D structures from 2D smiles that I input?

TJ
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