. Author manuscript; available in PMC: 2010 Feb 1.

Published in final edited form as: Eur J Med Chem. 2008 Apr 18;44(2):593–608. doi: 10.1016/j.ejmech.2008.03.040

Table A2. Torsion changes of the docked compounds 4 and 7e.

Compare to Table A1 above. The minimum energy conformer of 4 (lone pair pointing in the direction opposite to the carboxamide hydrogen; methoxy group flipped relative to global min; ΔE= 1.25 kcal/mol) was docked. Docking studies of 7e also necessitated using the equivalent minimum energy conformer (lone pair pointing in the direction opposite to the carboxamide hydrogen and methoxy group flipped; ΔE= 1.25 kcal/mol).

Substituent	Definition of torsion/angle/distance	Measurements
		Compound 4	Compound 7e
Piperidine	LP-N3′-N2′-H	178.8°	179.5°
Methoxy group	C3‴-C4‴-O-C	−165.1°	177.1°