how to identify the axial symmetry on aromatic rings

Hi,

we need your help on how to draw the axial symmetry on aromatic rings.

when we draw the structure as attached file, we couldn't get different name and smiles for different isomers from Marvin. However, we could identify these two isomers in the chemdraw. we would like to know if the Marvin can identify this kind of isomers, if yes, could you tell us the recommanded drawing way.

Thank you for help

I am sorry for the late reply. Currently, we do not support axial symmetry in aromatic rings in SMILES and names, you can use MRV format which supports axial symmetry in MarvinSketch.

Best regards,

Efi 

ehoffmann wrote:

I am sorry for the late reply. Currently, we do not support axial symmetry in aromatic rings in SMILES and names, you can use MRV format which supports axial symmetry in MarvinSketch. Best regards, Efi

Hi Efi,

Thank you for your suggestion. MRV format can be used to identify two compounds. we have another question.

we use jchem base database to store compound information. the MRV format is being used for structure. when we input these two compounds into database, the second compound faild to input due to duplicating with the first one.  can we change  the duplication setting and allow two compounds with axial symmetry into database?

Thanks

Hi,

JChem's duplicate filtering can not be configured so it will not let axial isomers into the database. Though it can be turned off and replaced by a well parametrized duplicate search that may precedes every molecule insertion and which not evaluates two axial isomers equal. According to the search option see this.

Regards, Domi