Table 1.
Compound | Structure | Distance[a,b] | Angle(θ)[b] |
---|---|---|---|
6 | 6.2 Å | 73.4° | |
7 | 6.3 Å | 120° | |
8 | 7.8 Å | 160.9° | |
9 | 7.7 Å | 115° | |
10 | 7.9 Å | 115° | |
11 | 10.4 Å | 139.3° | |
12 | 10.5 Å | 141.6° | |
13 | 11.8 Å | 168.9° | |
14 | 11.8 Å | 172.1° | |
15 | 7.8 Å | 79.4° | |
16 | 9.1 Å | 118.8° | |
17 | 9.2 Å | 108.3° | |
18 | 9.8 Å | 104.3° | |
19 | 9.1 Å | 124.6° | |
20 | 9.4 Å | 154.5° | |
21 | 9.2 Å | 168.3° | |
22 | 14.1 Å | 180° | |
23 | 12.1 Å | 180° | |
24 | 9.1 Å | 120° | |
25 | 11.8 Å | 170.7° | |
26 | 11.9 Å | 166.6° | |
27 | 8.7 Å | 163° | |
28 | 10.9 Å | 172.2° | |
29 | 14.3 Å | 160.5° |
Distance measured between the oxygen bound to N-methylpiperidine and amide nitrogen of the biaryl side chain
Both distance and angles were measured in PyMOL after the 3D structures had been minimized through molecular dynamic simulations.