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13C NMR analysis through comparison with the E-isomer. The C-3 of the Z-isomer absorbs downfield than that of the E-diastereomer.
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The HIVP/9a complex was initialized by the replacement of L-700,417 with 9a in the X-ray analysis data for HIVP/L-700,417 complex (ref. 16) after elimination of the water molecules except for the one in the active site. The HIVP/9a complex was then energy-minimized by QUANTA/CHARMm under the following conditions (Nonbonded Cutoff Distance: 15 Å, Adopted Bases-sets Newton-Raphson, 0.01 rmsd).
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