Structure details of probe Huib32 and control Huib32NC
| Huib32 | Huib32NC | |
|---|---|---|
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| IUPAC name | (R)-N-(1-cyanopyrrolidin-3-yl)-1-((3,5-dimethylisoxazol-4-yl)sulfonyl)piperidine-4-carboxamide | (S)-N-(1-cyanopyrrolidin-3-yl)-1-((3,5-dimethylisoxazol-4-yl)sulfonyl)piperidine-4-carboxamide |
| Molecular weight | 381.15 g/mol | 381.15 g/mol |
| SMILES | Cc1c(c(C)on1)S(N1CCC(CC1)C(N[C@@H]1CCN(C1)C#N)=O)(=O)=O | Cc1c(c(C)on1)S(N1CCC(CC1)C(N[C@H]1CCN(C1)C#N)=O)(=O)=O |
| InChi | InChI=1S/C16H23N5O4S/c1-11-15(12(2)25-19-11)26(23,24)21-7-3-13(4-8-21)16(22)18-14-5-6-20(9-14)10-17/h13-14H,3-9H2,1-2H3,(H,18,22)/t14-/m1/s1 | InChI=1S/C16H23N5O4S/c1-11-15(12(2)25-19-11)26(23,24)21-7-3-13(4-8-21)16(22)18-14-5-6-20(9-14)10-17/h13-14H,3-9H2,1-2H3,(H,18,22)/t14-/m0/s1 |
| InChi key | GAXWGHHQPWGBKQ-CQSZACIVSA-N | GAXWGHHQPWGBKQ-AWEZNQCLSA-N |
| Molecular formular | C16H23N5O4S | C16H23N5O4S |
| Number of chiral centres | 1 | 1 |
| Number of rotational bonds | 6 | 6 |
| Number of hydrogen bond acceptors | 10 | 10 |
| Number of hydrogen bond donors | 1 | 1 |