6DJ
Summary
| Name: | (3Z,6S,7R,8S,8aS)-3-(butylimino)hexahydro[1,3]thiazolo[3,4-a]pyridine-6,7,8-triol |
| Formula: | C11 H20 N2 O3 S |
| Formal charge: | 0 |
| Formula weight: | 260.353 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3Z,6S,7R,8S,8aS)-3-(butylimino)hexahydro[1,3]thiazolo[3,4-a]pyridine-6,7,8-triol |
| OpenEye OEToolkits | 1.7.6 | (3Z,6S,7R,8S,8aS)-3-butylimino-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridine-6,7,8-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N(=C1\SCC2N1CC(O)C(O)C2O)\CCCC |
| InChI | InChI | 1.03 | InChI=1S/C11H20N2O3S/c1-2-3-4-12-11-13-5-8(14)10(16)9(15)7(13)6-17-11/h7-10,14-16H,2-6H2,1H3/b12-11-/t7-,8+,9+,10-/m1/s1 |
| InChIKey | InChI | 1.03 | JBCYQOOELVARNJ-XUYWLAQHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCN=C1SC[C@@H]2[C@H](O)[C@H](O)[C@@H](O)CN12 |
| SMILES | CACTVS | 3.385 | CCCCN=C1SC[CH]2[CH](O)[CH](O)[CH](O)CN12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCC/N=C\1/N2C[C@@H]([C@H]([C@H]([C@H]2CS1)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCCN=C1N2CC(C(C(C2CS1)O)O)O |
