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. Author manuscript; available in PMC: 2013 Apr 16.
Published in final edited form as: Chem Res Toxicol. 2012 Mar 14;25(4):895–903. doi: 10.1021/tx200519d

Table 2.

Distances (Å) between the protons and iron-oxo species found in P450 2C9 after energy minimization using NMR distance constraints.

Substrate Proton Sulfur
2 3 4 5 5' 6'
Tienilic acid 6.900 4.363 3.359 10.286 8.720 5.831
Tienilic acid isomer 6.049 8.162 7.709 7.807 9.924 6.417