[Zinc-fans] Stereo isomer

[John J. Irwin]

Hi Dzung
>
> I have a question whether ZINC includes all stereo isomers of a compound?
If there are 1 or 2 centers, and the source information is
stereochemically ambiguous (e.g. most vendor catalogs), then we attempt
to generate all 2 or 4 stereoisomers, respectively. If there are 3 or
more ambiguous stereocenters, we attempt to pick the most probable 4,
but we're not too confident about this.
> For example I am interested in a compound like L-methionine sulfoxide,
> and we know this compound has 02 forms L-methionine-S-sulfoxide and L-
> methionine-R-sulfoxide.
Yes, if L-methionine sulfoxide were in ZINC, and the source catalog were
stereo-chemically ambiguous, then both representations should be
present. For example Acros Organics compound 22583 is DL-methionine
sulfoxide, which is rendered in ZINC as ZINC ID 1529567
<http://zinc8.docking.org/srchdb.pl?zinc=1529567> and 1666580
<http://zinc8.docking.org/srchdb.pl?zinc=1666580>.

Hope this helps.

Happy docking.

John