3T7
Summary
| Name: | 2-({[1-(beta-D-glucopyranosyl)-1H-1,2,3-triazol-4-yl]methyl}[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]amino)-5-sulfamoyl-1,3,4-thiadiazole |
| Formula: | C20 H24 N10 O7 S2 |
| Formal charge: | 0 |
| Formula weight: | 580.597 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-({[1-(beta-D-glucopyranosyl)-1H-1,2,3-triazol-4-yl]methyl}[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]amino)-5-sulfamoyl-1,3,4-thiadiazole |
| OpenEye OEToolkits | 1.7.6 | 5-[[1-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-1,2,3-triazol-4-yl]methyl-[(1-phenyl-1,2,3-triazol-4-yl)methyl]amino]-1,3,4-thiadiazole-2-sulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(c1nnc(s1)N(Cc2nnn(c2)C3OC(CO)C(O)C(O)C3O)Cc5nnn(c4ccccc4)c5)N |
| InChI | InChI | 1.03 | InChI=1S/C20H24N10O7S2/c21-39(35,36)20-25-24-19(38-20)28(6-11-8-29(26-22-11)13-4-2-1-3-5-13)7-12-9-30(27-23-12)18-17(34)16(33)15(32)14(10-31)37-18/h1-5,8-9,14-18,31-34H,6-7,10H2,(H2,21,35,36)/t14-,15-,16+,17-,18-/m1/s1 |
| InChIKey | InChI | 1.03 | LSGCOZZUFANMGB-UYTYNIKBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[S](=O)(=O)c1sc(nn1)N(Cc2cn(nn2)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)Cc4cn(nn4)c5ccccc5 |
| SMILES | CACTVS | 3.385 | N[S](=O)(=O)c1sc(nn1)N(Cc2cn(nn2)[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)Cc4cn(nn4)c5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)n2cc(nn2)CN(Cc3cn(nn3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)c5nnc(s5)S(=O)(=O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)n2cc(nn2)CN(Cc3cn(nn3)C4C(C(C(C(O4)CO)O)O)O)c5nnc(s5)S(=O)(=O)N |
