6IV
Summary
| Name: | 2-[1-(1,1,3-trioxo-2,3-dihydro-1H-1lambda~6~,2-benzothiazol-6-yl)-1H-1,2,3-triazol-4-yl]ethyl beta-L-gulopyranoside |
| Formula: | C17 H20 N4 O9 S |
| Formal charge: | 0 |
| Formula weight: | 456.427 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[1-(1,1,3-trioxo-2,3-dihydro-1H-1lambda~6~,2-benzothiazol-6-yl)-1H-1,2,3-triazol-4-yl]ethyl beta-L-gulopyranoside |
| OpenEye OEToolkits | 2.0.7 | 6-[4-[2-[(2~{S},3~{S},4~{S},5~{S},6~{S})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethyl]-1,2,3-triazol-1-yl]-1,1-bis(oxidanylidene)-1,2-benzothiazol-3-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC1C(O)C(O)C(CO)OC1OCCc1cn(nn1)c1ccc2c(c1)S(=O)(=O)NC2=O |
| InChI | InChI | 1.03 | InChI=1S/C17H20N4O9S/c22-7-11-13(23)14(24)15(25)17(30-11)29-4-3-8-6-21(20-18-8)9-1-2-10-12(5-9)31(27,28)19-16(10)26/h1-2,5-6,11,13-15,17,22-25H,3-4,7H2,(H,19,26)/t11-,13+,14-,15-,17-/m0/s1 |
| InChIKey | InChI | 1.03 | XACYLYKJMUQKEJ-JJPKOIDZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@@H]1O[C@H](OCCc2cn(nn2)c3ccc4C(=O)N[S](=O)(=O)c4c3)[C@@H](O)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH](OCCc2cn(nn2)c3ccc4C(=O)N[S](=O)(=O)c4c3)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1n3cc(nn3)CCO[C@@H]4[C@H]([C@H]([C@@H]([C@@H](O4)CO)O)O)O)S(=O)(=O)NC2=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1n3cc(nn3)CCOC4C(C(C(C(O4)CO)O)O)O)S(=O)(=O)NC2=O |
