Structure details of probe 8RK64 and control JYQ88
| 8RK64 | JYQ88 | |
|---|---|---|
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| IUPAC name | 3-((3-(2-azido-acetyl)-9-thia-3,7-diaza-bicyclo[4.3.0]nona-1(6),7-dien-8-ylamino)-formyl)-pyrrolidine-1-carbonitrile | 3-((3-(2-azido-acetyl)-9-thia-3,7-diaza-bicyclo[4.3.0]nona-1(6),7-dien-8-ylamino)-formyl)-pyrrolidine-1-carbonitrile |
| Molecular weight | 360.11 g/mol | 360.11 g/mol |
| SMILES | C1CN(Cc2c1nc(NC([C@H]1CCN(C1)C#N)=O)s2)C(CN=[N+]=[N-])=O | C1CN(Cc2c1nc(NC([C@@H]1CCN(C1)C#N)=O)s2)C(CN=[N+]=[N-])=O |
| InChi | InChI=1S/C14H16N8O2S/c15-8-21-3-1-9(6-21)13(24)19-14-18-10-2-4-22(7-11(10)25-14)12(23)5-17-20-16/h9H,1-7H2,(H,18,19,24)/t9-/m0/s1 | InChI=1S/C14H16N8O2S/c15-8-21-3-1-9(6-21)13(24)19-14-18-10-2-4-22(7-11(10)25-14)12(23)5-17-20-16/h9H,1-7H2,(H,18,19,24)/t9-/m1/s1 |
| InChi key | KIWKRCCIHSGWQS-VIFPVBQESA-N | KIWKRCCIHSGWQS-SECBINFHSA-N |
| Molecular formular | C14H16N8O2S | C14H16N8O2S |
| Number of chiral centres | 1 | 1 |
| Number of rotational bonds | 7 | 7 |
| Number of hydrogen bond acceptors | 9 | 9 |
| Number of hydrogen bond donors | 1 | 1 |