6GJ
Summary
| Name: | (3E,5S,6R,7S,8S,8aS)-3-(butylimino)hexahydro[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol |
| Formula: | C11 H20 N2 O4 S |
| Formal charge: | 0 |
| Formula weight: | 276.353 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3E,5S,6R,7S,8S,8aS)-3-(butylimino)hexahydro[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol |
| OpenEye OEToolkits | 1.7.6 | (3E,5S,6R,7S,8S,8aS)-3-butylimino-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N(=C1/SCC2N1C(O)C(O)C(O)C2O)\CCCC |
| InChI | InChI | 1.03 | InChI=1S/C11H20N2O4S/c1-2-3-4-12-11-13-6(5-18-11)7(14)8(15)9(16)10(13)17/h6-10,14-17H,2-5H2,1H3/b12-11+/t6-,7+,8+,9-,10+/m1/s1 |
| InChIKey | InChI | 1.03 | FDVLRIHIZWQYRM-XDOBVOAZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCN=C1SC[C@@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](O)N12 |
| SMILES | CACTVS | 3.385 | CCCCN=C1SC[CH]2[CH](O)[CH](O)[CH](O)[CH](O)N12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCC/N=C/1\N2[C@H](CS1)[C@@H]([C@@H]([C@H]([C@@H]2O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCCN=C1N2C(CS1)C(C(C(C2O)O)O)O |
