9C1
Summary
| Name: | 2-{[(2E)-4-chlorobut-2-enoyl]amino}-2-deoxy-beta-D-glucopyranose |
| Synonyms: | 2-{[(2E)-4-chlorobut-2-enoyl]amino}-2-deoxy-beta-D-glucose 2-{[(2E)-4-chlorobut-2-enoyl]amino}-2-deoxy-D-glucose; 2-{[(2E)-4-chlorobut-2-enoyl]amino}-2-deoxy-glucose |
| Formula: | C10 H16 Cl N O6 |
| Formal charge: | 0 |
| Formula weight: | 281.69 Da |
| Component type: | D-saccharide, beta linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-{[(2E)-4-chlorobut-2-enoyl]amino}-2-deoxy-beta-D-glucopyranose |
| OpenEye OEToolkits | 2.0.6 | (~{E})-4-chloranyl-~{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 | C(=C/CCl)\C(=O)NC1C(C(C(CO)OC1O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C10H16ClNO6/c11-3-1-2-6(14)12-7-9(16)8(15)5(4-13)18-10(7)17/h1-2,5,7-10,13,15-17H,3-4H2,(H,12,14)/b2-1+/t5-,7-,8-,9-,10-/m1/s1 |
| InChIKey | InChI | 1.03 | LKECTNVLFDGIBK-KKRTVAFTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@@H](O)[C@H](NC(=O)\C=C\CCl)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH](O)[CH](NC(=O)C=CCCl)[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)Cl |
| SMILES | OpenEye OEToolkits | 2.0.6 | C(C=CC(=O)NC1C(C(C(OC1O)CO)O)O)Cl |
