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Ligand ID | 3QR |
InChI | 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 | CUFOYUJLNJPOJR-HSMHQDCBSA-N |
SMILES | Software | SMILES |
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CACTVS 3.385 | OC[CH]1O[CH](OCc2cn(nn2)c3ccc4C(=O)N[S](=O)(=O)c4c3)[CH](O)[CH](O)[CH]1O | 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 | 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 | ACDLabs 12.01 | O=C2c1ccc(cc1S(=O)(=O)N2)n3nnc(c3)COC4OC(CO)C(O)C(O)C4O | OpenEye OEToolkits 1.7.6 | c1cc2c(cc1n3cc(nn3)COC4C(C(C(C(O4)CO)O)O)O)S(=O)(=O)NC2=O |
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Formula | C16 H18 N4 O9 S |
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 |
ChEMBL | |
DrugBank | |
ZINC | ZINC000263620328
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PDB chain | 6gcy Chain A Residue 302
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