9CD
Summary
| Name: | 2-{[(2E)-but-2-enoyl]amino}-2-deoxy-beta-D-glucopyranose |
| Synonyms: | 2-{[(2E)-but-2-enoyl]amino}-2-deoxy-beta-D-glucose 2-{[(2E)-but-2-enoyl]amino}-2-deoxy-D-glucose; 2-{[(2E)-but-2-enoyl]amino}-2-deoxy-glucose |
| Formula: | C10 H17 N O6 |
| Formal charge: | 0 |
| Formula weight: | 247.245 Da |
| Component type: | D-saccharide, beta linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-{[(2E)-but-2-enoyl]amino}-2-deoxy-beta-D-glucopyranose |
| OpenEye OEToolkits | 2.0.6 | (~{E})-~{N}-[(3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]but-2-enamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC1C(C(OC(C1O)CO)O)NC([C@H]=CC)=O |
| InChI | InChI | 1.03 | InChI=1S/C10H17NO6/c1-2-3-6(13)11-7-9(15)8(14)5(4-12)17-10(7)16/h2-3,5,7-10,12,14-16H,4H2,1H3,(H,11,13)/b3-2+/t5-,7-,8-,9-,10-/m1/s1 |
| InChIKey | InChI | 1.03 | GANGCWNSYXFAHD-SUZWSAGVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C\C=C\C(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | CC=CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C/C=C/C(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC=CC(=O)NC1C(C(C(OC1O)CO)O)O |
