62C
Summary
| Name: | 2-deoxy-2-{[(2E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino}-alpha-D-glucopyranose |
| Formula: | C15 H17 Cl2 N O6 |
| Formal charge: | 0 |
| Formula weight: | 378.205 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-deoxy-2-{[(2E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino}-alpha-D-glucopyranose |
| OpenEye OEToolkits | 2.0.4 | (~{E})-3-(3,4-dichlorophenyl)-~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]prop-2-enamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C2(C(CO)OC(C(NC(=O)\C=C\c1ccc(c(c1)Cl)Cl)C2O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C15H17Cl2NO6/c16-8-3-1-7(5-9(8)17)2-4-11(20)18-12-14(22)13(21)10(6-19)24-15(12)23/h1-5,10,12-15,19,21-23H,6H2,(H,18,20)/b4-2+/t10-,12-,13-,14-,15+/m1/s1 |
| InChIKey | InChI | 1.03 | ZBHWRKZTEDNOAJ-GJAUZLMESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@H](O)[C@H](NC(=O)\C=C\c2ccc(Cl)c(Cl)c2)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH](O)[CH](NC(=O)C=Cc2ccc(Cl)c(Cl)c2)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | c1cc(c(cc1/C=C/C(=O)N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O)CO)O)O)Cl)Cl |
| SMILES | OpenEye OEToolkits | 2.0.4 | c1cc(c(cc1C=CC(=O)NC2C(C(C(OC2O)CO)O)O)Cl)Cl |
