Markush fragment representation

Hi,

I need to record this markush (attached Markush.png) structrure, taken from an article, but not sure about R3 & R4 fragment attachment. Could someone help me?

Thanks,

Yogitha

Hi Yogitha,

Please see the attached structures.

Krisztina

Hi Krisztina,

I would like to draw the structures in markush form and then enumerate the markush, could you please help me with this.

Thanks,

Yogitha

Hi Yogitha,

Please find attached two structures.

The enumerates of markush.mrv contain both molecules (1 and 2), together with more extra enumerates.

markush_Rlogic.mrv is a little bit more strict than markush.mrv, but it can not be enumerated because of the applied R-logic.

Please let us know if you have further questions.

Krisztina

H Krisztina,

Thanks for the reply, markush.mrv was useful, though it gives extra enumerates.

On a different example (markush2 image) attached with this post. I have six compounds in the attached image (taken from an article) defined under one markush . My query is compounds 4 & 5 seems to have a dioxolane ring at R3, R2. In such a case is there a possibility that we can represent  4 & 5 along with the rest of the compounds under one markush.

Thanks,

Yogitha

Sorry I missed attaching the markush . Here it is.

Hi Yogitha,

See attached my suggested Markush structure, the enumrates of which contain the above six compounds.

But I don't know how your registration system (and the search system using this database) handles the question of aromatization. It may have influence on the selection of the proper bond types in the Markush structures to be registered.

Best regards,

Krisztina

Hi Krisztina,

Thanks for the Markush structures. One question, do you follow some rules to draw such markush, if so could you please share them with me, because I have more similar structures like I described in my Post 1 & 2 (you can look at markush 3 attached to this post). And it may not look fair if I disturb you each time with similar problem.

I look forward to your suggestion.

Thanks,

Yogitha

Hi Yogitha,

Unfortunately, there are no written rules for
creating Markush structures out of structure representations in articles. My only advise is to take care of R-group
representation where the bond types (of the bond where the R-group connects to the scaffold) in the definitions of an R-group are different, e.g., single bond -
double bond, single up - single down, or chain - ring. In these cases
you have to 'bite out' a little bit bigger part from the structure when
you create the R-group definitions.

See attached the Markush structure, where I applied two new definitions: R10 and R20. R10 contains  all the definitions connecting with 'single up' bonds and R20 contains all the definitions connecting with 'single down' (out of the original -CH2-R1 and -R2 definitions).

Please feel free to ask if you have further questions,

Krisztina