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duplicate search on enantiomers using web services
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renjutj

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Link to postPosted: Mon Jun 13, 2011 6:05 pmPost subject: duplicate search on enantiomers using web services Reply with quote

I am not sure whether to post it here or under the JChem Base Search thread. I use JChem Web services 5.3.1 and am running a duplicate search before I insert a new record into my compounds table. The documentation on duplicate searching says that it does exact bond matching. However, when I try to insert an enantiomer of an existing compound, it flags it as a duplicate. Does the default duplicate searching have to be modified to flag enantiomers as seperate structures? I have attached a substructure of the original compound (en1.png) and substructure of its enatiomer (en2.png). Shouldn't en1 and en2 be considered seperate when a duplicate search is run?




 Filename: enantiomer2.png    Filesize: 5.06 KB    Viewed: 1277 Time(s)
 Description:  
enantiomer2.png

 Filename: enantiomer1.png    Filesize: 5.16 KB    Viewed: 1277 Time(s)
 Description:  
enantiomer1.png


Last edited by renjutj on Fri Nov 18, 2011 1:30 am; edited 1 time in total
rwagner
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Link to postPosted: Tue Jun 14, 2011 3:44 pmPost subject: Reply with quote

Hi Renjutj,

The shown molecule has no stereocenters neither the terminal carbon nor the other that has three bonds. That's why they are recognized to be the same and are duplicates. For stereocenters the different enantiomers are not considered as duplicate.

 

Bye,

Robert

renjutj

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Link to postPosted: Fri Nov 18, 2011 1:31 amPost subject: Reply with quote

Hi Robert,

I modified the substructures and would these structures be also considered duplicate now or not?

rwagner
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Link to postPosted: Fri Nov 18, 2011 3:45 pmPost subject: Reply with quote

Hi,

 

Sorry for the mistake in my earlier answer but the two structures are real enantiomers because there is a stereocenter.

However what I wrote about consideration of stereocenters is correct, these structures can both be imported.

Please check your search options, did you change anything from the default?

Bye,

Robert

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