Wednesday, December 19, 2007

X-Ray Crystallography Collaborator

We have another collaborator who is comfortable with working openly: Matthias Zeller from Youngstown State University.

With the fastest turnaround for any crystal structure analysis I've ever submitted, we now have the structure for the Ugi product UC-150D. For a nice picture of the crystals see here.

Although NMR supports our structure assignments, there is not enough proximity between the hydrogens to assign them all by walking through the couplings. Yes, high resolution mass spectrometry is a nice confirmation. But nothing beats the confidence a chemists gets from an X-ray crystal structure.

Here is a pic of UC-150D - for all the raw data files take a look at the lab notebook page EXP150. Notice the pi-stacking of the aromatic rings.


At 12:57 AM, Blogger Egon Willighagen said...

What the current score? I've seen the messages posted now and then, but got a bit lost of the overview; blog tools do not take care of the summarizin' yet :)

The combinatorial set up did not work out, right? So, how many Ugi products do you have now? And how many crystal structures?

If I understood correctly, ChemSpider will set up a database to store the experimental data around your synthesized compounds, correct? Will it hold all raw data, like NMR, MS, crystal structures etc?

At 9:02 AM, Blogger Jean-Claude Bradley said...

Egon - the latest news on the CombiUgi project is summarized here. I thought I had done a good job of explaining the status but I guess not based on your comment :(

As it says in the post we have synthesized 2 Ugi products as potential falcipain-2 inhibitors and we are awaiting the assay results from the Rosenthal group.

The status (including assay results) of all the isolated compounds is recorded here.

All of the Ugi experiments that have sufficient proof are recorded in the master table listed here. There are now about 30 entries and a third are positive for precipitates.

It is not going as quickly as I would like but it is progressing. A lot of things can go wrong in doing the experiments so we have a lot of aborted experiment pages in the wiki notebook.

ChemSpider is currently set up to take and display NMR, MS, IR using JSpecView. We have uploaded some but we soon we will have all of the final characterization data on ChemSpider for all our isolated compounds. Still waiting to hear if ChemSpider can host X-ray crystal structures (we just have 2 so far) - the CIF files are in the lab notebook pages.

At 10:15 AM, Blogger Shabbir said...

I think we can be good partners.


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