C_T Posted June 3, 2016 Share Posted June 3, 2016 Hi everybody, I'm making some computer simulations using DINACICLIB molecule, a kinase inhibitor. link -> https://en.wikipedia.org/wiki/Dinaciclib It's the Oxygen deprotonated at pH 7.5? I think yes. What do you think about it? Maybe will be a stupid question but I must to be sure to use the correct protonation state. Thanks to all!!! Link to comment Share on other sites More sharing options...
hypervalent_iodine Posted June 3, 2016 Share Posted June 3, 2016 Do you mean the alcohol proton or the N-oxide oxygen? In either case, no. It will probably be as shown in the wiki page. Link to comment Share on other sites More sharing options...
C_T Posted June 3, 2016 Author Share Posted June 3, 2016 I mean the N-oxide. Link to comment Share on other sites More sharing options...
hypervalent_iodine Posted June 4, 2016 Share Posted June 4, 2016 I mean the N-oxide. It will be as written. I realised I made a typo in my last post. I meant to just say that both would exist as shown on the wiki article. The N oxide will be deprotonated and the alcohol will remain protonated. Link to comment Share on other sites More sharing options...
C_T Posted June 4, 2016 Author Share Posted June 4, 2016 No problem...thanks so much for the ans! Link to comment Share on other sites More sharing options...
Recommended Posts
Create an account or sign in to comment
You need to be a member in order to leave a comment
Create an account
Sign up for a new account in our community. It's easy!
Register a new accountSign in
Already have an account? Sign in here.
Sign In Now