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. 2013 May 3;135(21):8001–8015. doi: 10.1021/ja402016p

Figure 18.

Figure 18

Gas-phase transition state structures for C–O bond formation between C4′ and C5 of diclofenac and the Cpd I ferryl oxygen of CYP2C9, calculated at the B3LYP-D/6-31G(d) level of theory. The carbon atoms corresponding to C4′ and C5 hydroxylation are displayed in green and orange, respectively.