Structure details of probe (R)-9s and control (S)-9s
| (R)-9s | (S)-9s | |
|---|---|---|
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| IUPAC name | 5-chloro-1-[(1R)-1-(3-cyanophenyl)ethyl]-2-imino-pyridine-3-carboxamide | 5-chloro-1-[(1S)-1-(3-cyanophenyl)ethyl]-2-imino-pyridine-3-carboxamide |
| Molecular weight | 300.1 g/mol | 300.1 g/mol |
| SMILES | C[C@H](c1cccc(C#N)c1)N1C=C(C=C(C1=N)C(N)=O)[Cl] | C[C@@H](c1cccc(C#N)c1)N1C=C(C=C(C1=N)C(N)=O)[Cl] |
| InChi | InChI=1S/C15H13ClN4O/c1-9(11-4-2-3-10(5-11)7-17)20-8-12(16)6-13(14(20)18)15(19)21/h2-6,8-9,18H,1H3,(H2,19,21)/t9-/m1/s1 | InChI=1S/C15H13ClN4O/c1-9(11-4-2-3-10(5-11)7-17)20-8-12(16)6-13(14(20)18)15(19)21/h2-6,8-9,18H,1H3,(H2,19,21)/t9-/m0/s1 |
| InChi key | CDJPHTNUARAVMH-SECBINFHSA-N | CDJPHTNUARAVMH-VIFPVBQESA-N |
| Molecular formular | C15H13ClN4O | C15H13ClN4O |
| Number of chiral centres | 1 | 1 |
| Number of rotational bonds | 4 | 4 |
| Number of hydrogen bond acceptors | 4 | 4 |
| Number of hydrogen bond donors | 4 | 4 |