Representing BINOL based molecules

User 1d219da756

04-11-2016 19:58:24

Using MarvinJS version 16.1.11.1 (r900abae380f5).  In MarvinSketch I can represent Shibasaki catalysts like (S) or (R) TiPSY (CAS 929097-92-7 or 791616-55-2) or even a simple BINOL molecule using bold bonds and assigning enhanced chiral flags on certain bonds to distinguish them, but how can I represent these structure types in MarvinJS when there is no BOLD bond tool?  Any examples or ideas where someone already has identified the proper way to draw these?

ChemAxon f052bdfe3c

09-11-2016 15:54:06

Hi John, 


I apologise for the late answer. Drawing, if you want to distinguish the two structures, probably you can draw it with the normal stereo bonds, however I understand that it might not be the best solution.


I am attaching a few picture, please let me know whether these can work in your case.


Best regards,


Efi 

User 1d219da756

10-11-2016 16:29:13










ehoffmann wrote:

Hi John, 


I apologise for the late answer. Drawing, if you want to distinguish the two structures, probably you can draw it with the normal stereo bonds, however I understand that it might not be the best solution.


I am attaching a few picture, please let me know whether these can work in your case.


Best regards,


Efi 



Is your example using MarvinJS?  I don't know what the (M) and (P) labels mean nor how to generate them in MarvinJS.  My primary concern is that when I do an exact structure search using the Java API (not a cartridge) it will not be marked as an exact match to the other isomer.  Can you please elaborate on this in this particular case of MarvinJS

ChemAxon abe887c64e

14-11-2016 13:03:46

Hi John,


The (M) and (P) stereo labels appear only in MarvinSketch, but MarvinJS is also capable to draw to Kekule form of aromatic rings having stereo bonds.


The search option you must set in order to distinguish these molecules - using Java API - is setIgnoreAxialStereo(false).


Best regards,


Krisztina