3QR
Summary
| Name: | [1-(1,1-dioxido-3-oxo-2,3-dihydro-1,2-benzothiazol-6-yl)-1H-1,2,3-triazol-4-yl]methyl alpha-L-idopyranoside |
| Formula: | C16 H18 N4 O9 S |
| Formal charge: | 0 |
| Formula weight: | 442.401 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [1-(1,1-dioxido-3-oxo-2,3-dihydro-1,2-benzothiazol-6-yl)-1H-1,2,3-triazol-4-yl]methyl alpha-L-idopyranoside |
| OpenEye OEToolkits | 1.7.6 | 6-[4-[[(2R,3R,4S,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-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 | O=C2c1ccc(cc1S(=O)(=O)N2)n3nnc(c3)COC4OC(CO)C(O)C(O)C4O |
| InChI | InChI | 1.03 | InChI=1S/C16H18N4O9S/c21-5-10-12(22)13(23)14(24)16(29-10)28-6-7-4-20(19-17-7)8-1-2-9-11(3-8)30(26,27)18-15(9)25/h1-4,10,12-14,16,21-24H,5-6H2,(H,18,25)/t10-,12+,13-,14+,16+/m0/s1 |
| InChIKey | InChI | 1.03 | CUFOYUJLNJPOJR-HSMHQDCBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@@H]1O[C@@H](OCc2cn(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](OCc2cn(nn2)c3ccc4C(=O)N[S](=O)(=O)c4c3)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc2c(cc1n3cc(nn3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CO)O)O)O)S(=O)(=O)NC2=O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc2c(cc1n3cc(nn3)COC4C(C(C(C(O4)CO)O)O)O)S(=O)(=O)NC2=O |
