8BJ
Summary
| Name: | (2Z,3aR,5R,6S,7R,7aR)-2-(ethylimino)-5-(hydroxymethyl)hexahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol |
| Synonyms: | Thiamet G |
| Formula: | C9 H16 N2 O4 S |
| Formal charge: | 0 |
| Formula weight: | 248.299 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2Z,3aR,5R,6S,7R,7aR)-2-(ethylimino)-5-(hydroxymethyl)hexahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol |
| OpenEye OEToolkits | 2.0.6 | (2~{Z},3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-2-ethylimino-5-(hydroxymethyl)-1,3~{a},5,6,7,7~{a}-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C2(CO)C(O)C(C1NC(/SC1O2)=N/CC)O |
| InChI | InChI | 1.03 | InChI=1S/C9H16N2O4S/c1-2-10-9-11-5-7(14)6(13)4(3-12)15-8(5)16-9/h4-8,12-14H,2-3H2,1H3,(H,10,11)/t4-,5-,6-,7-,8-/m1/s1 |
| InChIKey | InChI | 1.03 | PPAIMZHKIXDJRN-FMDGEEDCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN=C1N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1 |
| SMILES | CACTVS | 3.385 | CCN=C1N[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2S1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC/N=C\1/N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)CO)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCN=C1NC2C(C(C(OC2S1)CO)O)O |
