Q9J
Summary
| Name: | (5S,6S,8R)-2-(1,3-benzothiazol-5-yl)-6-hydroxy-4,5,6,7,8,9-hexahydro-5,8-methanopyrazolo[1,5-a][1,3]diazocine-3-carboxamide |
| Formula: | C17 H17 N5 O2 S |
| Formal charge: | 0 |
| Formula weight: | 355.414 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5S,6S,8R)-2-(1,3-benzothiazol-5-yl)-6-hydroxy-4,5,6,7,8,9-hexahydro-5,8-methanopyrazolo[1,5-a][1,3]diazocine-3-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (1~{S},9~{R},11~{S})-5-(1,3-benzothiazol-5-yl)-11-oxidanyl-2,6,7-triazatricyclo[7.2.1.0^{3,7}]dodeca-3,5-diene-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C5C4Cn3c(c(C(N)=O)c(c2cc1c(scn1)cc2)n3)NC(C4)C5O |
| InChI | InChI | 1.03 | InChI=1S/C17H17N5O2S/c18-16(24)14-15(9-1-2-13-11(5-9)19-7-25-13)21-22-6-8-3-10(12(23)4-8)20-17(14)22/h1-2,5,7-8,10,12,20,23H,3-4,6H2,(H2,18,24)/t8-,10+,12+/m1/s1 |
| InChIKey | InChI | 1.03 | IYLHBITVRJLWLH-QRTLGDNMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=O)c1c2N[C@H]3C[C@H](C[C@@H]3O)Cn2nc1c4ccc5scnc5c4 |
| SMILES | CACTVS | 3.385 | NC(=O)c1c2N[CH]3C[CH](C[CH]3O)Cn2nc1c4ccc5scnc5c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1c3c(c4n(n3)C[C@@H]5C[C@H](N4)[C@H](C5)O)C(=O)N)ncs2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1c3c(c4n(n3)CC5CC(N4)C(C5)O)C(=O)N)ncs2 |
