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| Ligand ID | CGT |
| InChI | InChI=1S/C15H21NO8S2/c17-8-10-7-11(14(19)15(20)13(10)18)25-12(16-24-26(21,22)23)6-9-4-2-1-3-5-9/h1-5,10-11,13-15,17-20H,6-8H2,(H,21,22,23)/b16-12-/t10-,11-,13-,14+,15+/m1/s1 |
| InChIKey | LZDZCEOFJWRJIA-GGASBGQWSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 1.5.0 | c1ccc(cc1)C/C(=N/OS(=O)(=O)O)/S[C@@H]2C[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO | | CACTVS 3.341 | OC[C@H]1C[C@@H](S\C(Cc2ccccc2)=N/O[S](O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O | | CACTVS 3.341 | OC[CH]1C[CH](SC(Cc2ccccc2)=NO[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O | | ACDLabs 10.04 | O=S(=O)(O)O\N=C(/SC1CC(C(O)C(O)C1O)CO)Cc2ccccc2 | | OpenEye OEToolkits 1.5.0 | c1ccc(cc1)CC(=NOS(=O)(=O)O)SC2CC(C(C(C2O)O)O)CO |
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| Formula | C15 H21 N O8 S2 |
| Name | CARBA-GLUCOTROPAEOLIN;
(1S,2S,3R,4S,5S)-2,3,4-TRIHYDROXY-5-(HYDROXYMETHYL)CYCLOHEXYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE |
| ChEMBL | |
| DrugBank | DB04659 |
| ZINC | ZINC000012504454
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| PDB chain | 1w9b Chain M Residue 999
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