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Transition-state structures for C–O bond formation between C6 and C7 of S-warfarin and the Cpd I ferryl oxygen of CYP2C9, calculated at the B3LYP-D(BSI)/CHARMM27 level of theory (corresponding to doublet profiles 6-8 and 7-9 in Table 3). The carbon atoms corresponding to C6 and C7 hydroxylation are displayed in green and orange, respectively.
