Posted: Wed Jun 09, 2010 8:28 amPost subject: How to identify chiral compounds in exact structure search
I have a urgent question to identify chiral compounds, my customer draw a compound with up chiral†as picture one and use exact search, but the result contains compound with down chiral as picture two, now customer expect the result only contains the picture one.
Sorry, the two pictures i just want to describe what I need, now I just want to identify chiral compounds in jchem base api. in other case, if customer want to create a new compound in database, how to know whether†this compound already exists in the database?
Szabolcs ChemAxon personnel
Joined: 03 Jun 2004
there are three compounds in acd database, i use marvinsketch to check these compounds, the last two compounds are error(wedge error). i have no idea about it. This is the ACD data problems, or Marvinsketch†check problems? and when i use the first compound for the exact†search condition, it returns these three compounds.
Actually we treat phosphanes and amines in the same category in question of chirality:
These atoms are under normal circumstances not stereocenters since they are flexible enough to invert but if the N or P atom itself is in ring and all its' ligands are also in ring (smaller than size 12) this flexibility vanish.
So the wedge information in the given compounds are neglected.
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