Structure details of probe ABT-100 and control A-108
| ABT-100 | A-108 | |
|---|---|---|
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| IUPAC name | 4-[(2S)-2-(4-cyanophenyl)-2-hydroxy-2-(3-methylimidazol-4-yl)ethoxy]-3-[4-(trifluoromethoxy)phenyl]benzonitrile | 4-(2-(4-cyano-phenyl)-2-hydroxy-2-(3-methyl-3H-imidazol-4-yl)-ethoxy)-3-(4-(trifluoro-methoxy)-phenyl)-benzonitrile |
| Molecular weight | 504.1 g/mol | 504.1 g/mol |
| SMILES | Cn1cncc1[C@](COc1ccc(C#N)cc1c1ccc(cc1)OC(F)(F)F)(c1ccc(C#N)cc1)O | Cn1cncc1[C@@](COc1ccc(C#N)cc1c1ccc(cc1)OC(F)(F)F)(c1ccc(C#N)cc1)O |
| InChi | InChI=1S/C27H19F3N4O3/c1-34-17-33-15-25(34)26(35,21-7-2-18(13-31)3-8-21)16-36-24-11-4-19(14-32)12-23(24)20-5-9-22(10-6-20)37-27(28,29)30/h2-12,15,17,35H,16H2,1H3/t26-/m1/s1 | InChI=1S/C27H19F3N4O3/c1-34-17-33-15-25(34)26(35,21-7-2-18(13-31)3-8-21)16-36-24-11-4-19(14-32)12-23(24)20-5-9-22(10-6-20)37-27(28,29)30/h2-12,15,17,35H,16H2,1H3/t26-/m0/s1 |
| InChi key | HEUVRFNVTLGKMZ-SANMLTNESA-N | HEUVRFNVTLGKMZ-AREMUKBSSA-N |
| Molecular formular | C27H19F3N4O3 | C27H19F3N4O3 |
| Number of chiral centres | 1 | 1 |
| Number of rotational bonds | 8 | 10 |
| Number of hydrogen bond acceptors | 18 | 6 |
| Number of hydrogen bond donors | 1 | 1 |