Structure details of probe JYQ-173 and control MB078
| JYQ-173 | MB078 | |
|---|---|---|
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| IUPAC name | (R)-1-cyano-N-(5-(2-fluoro-5-(1H-1,2,3-triazol-1-yl)benzoyl)-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)pyrrolidine-3-carboxamide | (R)-1-cyano-N-(5-(2-fluoro-5-(1H-1,2,3-triazol-1-yl)benzoyl)-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)piperidine-3-carboxamide |
| Molecular weight | 466.13 g/mol | 480.15 g/mol |
| SMILES | C1CN(Cc2c1nc(NC([C@@H]1CCN(C1)C#N)=O)s2)C(c1cc(ccc1F)n1ccnn1)=O | C1C[C@H](CN(C1)C#N)C(Nc1nc2CCN(Cc2s1)C(c1cc(ccc1F)n1ccnn1)=O)=O |
| InChi | InChI=1S/C21H19FN8O2S/c22-16-2-1-14(30-8-5-24-27-30)9-15(16)20(32)29-7-4-17-18(11-29)33-21(25-17)26-19(31)13-3-6-28(10-13)12-23/h1-2,5,8-9,13H,3-4,6-7,10-11H2,(H,25,26,31)/t13-/m1/s1 | InChI=1S/C22H21FN8O2S/c23-17-4-3-15(31-9-6-25-28-31)10-16(17)21(33)30-8-5-18-19(12-30)34-22(26-18)27-20(32)14-2-1-7-29(11-14)13-24/h3-4,6,9-10,14H,1-2,5,7-8,11-12H2,(H,26,27,32)/t14-/m1/s1 |
| InChi key | VLGBFCNSBOLUFH-CYBMUJFWSA-N | ZWLZOQJKXRNBFL-CQSZACIVSA-N |
| Molecular formular | C21H19FN8O2S | C22H21FN8O2S |
| Number of chiral centres | 1 | 1 |
| Number of rotational bonds | 7 | 7 |
| Number of hydrogen bond acceptors | 8 | 8 |
| Number of hydrogen bond donors | 1 | 1 |