Rational Design of Diflunisal Analogues with ... - ACS Publications

Oct 9, 2001 - Hongyuan Mao, Philip J. Hajduk, Richard Craig, Randy Bell, Tony Borre, ... Contribution from the Pharmaceutical DiscoVery DiVision, Abbo...
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) ( residue ) ( residue ) ( residue ) ( residue ) ( residue ) ( residue ) ( residue ) ( residue ) ( residue ) ( residue ) ( residue ) ( residue ) ( residue ) ( residue ) ( residue ) ( residue ) ( residue ) ( residue ) ( residue

assign ( residue 1001 and name H3’ assign ( residue 1001 and name H3 assign ( residue 1001 and name H4

assign ( residue 1001 and name H3 assign ( residue 1001 and name H4

assign ( residue 1001 and name H3 assign ( residue 1001 and name H4

assign ( residue 1001 and name H6 assign ( residue 1001 and name H6 assign ( residue 1001 and name H6’

assign ( residue 1001 and name H6 assign ( residue 1001 and name H6’

assign ( residue 1001 and name H6 assign ( residue 1001 and name H6’

assign ( residue 1001 and name H3’ assign ( residue 1001 and name H3’

assign ( residue 1001 and name H5’ assign ( residue 1001 and name H5’ assign ( residue 1001 and name H6’

456 and name HG1# ) 456 and name HG2# ) 456 and name HG2# )

433 and name HG1# ) 433 and name HG2# )

430 and name HD2# ) 430 and name HD2# )

430 and name HD1# ) 430 and name HD1# )

407 and name HD1# ) 407 and name HD2# ) 407 and name HD2# )

453 and name HD2# ) 453 and name HD2# )

453 and name HD1# ) 453 and name HD1# )

388 and name HD1# ) 388 and name HD1# ) 388 and name HD1# )

6.00 5.00 6.00

5.00 5.00

5.00 6.00

6.00 6.00

5.00 6.00 6.00

5.00 6.00

5.00 4.00

5.00 5.00 4.00

4.20 3.20 4.20

3.20 3.20

3.20 4.20

4.20 4.20

3.20 4.20 4.20

3.20 4.20

3.20 2.20

3.20 3.20 2.20

0.00 0.00 0.00

0.00 0.00

0.00 0.00

0.00 0.00

0.00 0.00 0.00

0.00 0.00

0.00 0.00

0.00 0.00 0.00

Xplor-format restraint file containing NOEs between diflunisal (residue 1001, atoms labeled as in the text) and HSA-III (residues numbered as in the text).

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