Egon Willighagen recently dealt with the question “What is dapagliflozin?” then later went on to expand on what the structure actually is including adding the structure to Wikipedia for future reference.

We are presently beta-testing the Structure Deposition process we have committed to in regards to allowing scientists around the world to expand ChemSpider by adding their own structures and associated information. The screenshot below shows the result of about 3 minutes work to add the structure, four identifiers (systematic name, CAS number, BMS number, trade name) and some short text about the drug to ChemSpider. Following submission the structure and associated text is reviewed and approved for exposure on the ChemSpider database.

The structure of dapagliflozin submitted to ChemSpider




If you want to join the best-testers let us know!

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4 Responses to “Egon asks: What is dapagliflozin? Check in ChemSpider….”

  1. Egon Willighagen says:

    Ah, indeed. I overlooked the missing stereochemistry in the InChI. Seems to be a limitation in the CDK InChI generator… will ask Sam about why that did not work.

    BTW, adding it might take 3 minutes, but it finds 0 hits in under 2 seconds ;)

    BTW2, please feel free to correct the InChI in Wikipedia!

  2. Antony Williams says:

    I commented in the original blog posting “Following submission the structure and associated text is reviewed and approved for exposure on the ChemSpider database.” What I DIDN’T say (oops) was that this process is a manual process at this time and the deposition had not been approved. It has now been approved and is available at:

    http://www.chemspider.com/RecordView.aspx?id=8063384

    Note that the structure already existed in PubChem and Thomson Pharma but that NONE of the identifiers were available in those systems and the deposition I put in was deduplicated onto the original record and all identifiers were added.

    Do the search now and you will find it at http://www.chemspider.com/Search.aspx?q=+Dapagliflozin

    I updated the InChI on Wikipedia as you suggested.

  3. David Bradley says:

    I’d love to get on one of the teams that comes with these names – dapaglifozin, diclonefac, infliximab – it’s like Aztec or some other forgotten tongue…

    db

  4. ChemSpider Blog » Blog Archive » ChemGate, eMolecules and Discussions About Copyright says:

    [...] now if someone chose to post a structure and a “value” extracted from a paper to the submission system on ChemSpider? [...]

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