| PDB CCD ID: | CB8 |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C21 H20 O6 S2 |
| InChI: | InChI=1S/C21H20O6S2/c22-16-10-21(26,20(24)25)15(9-13-5-3-7-28-13)19(18(16)23)27-11-14-8-12-4-1-2-6-17(12)29-14/h1-8,16,18,22-23,26H,9-11H2,(H,24,25)/t16-,18+,21-/m1/s1 |
| InChIKey: | ILDPLWRWUROBLZ-PLMTUMEDSA-N |
| SMILES: | | Software | SMILES |
|---|
| CACTVS 3.352 | O[CH]1C[C](O)(C(O)=O)C(=C(OCc2sc3ccccc3c2)[CH]1O)Cc4sccc4 | | OpenEye OEToolkits 1.6.1 | c1ccc2c(c1)cc(s2)COC3=C(C(CC(C3O)O)(C(=O)O)O)Cc4cccs4 | | OpenEye OEToolkits 1.6.1 | c1ccc2c(c1)cc(s2)COC3=C([C@](C[C@H]([C@@H]3O)O)(C(=O)O)O)Cc4cccs4 | | CACTVS 3.352 | O[C@@H]1C[C@](O)(C(O)=O)C(=C(OCc2sc3ccccc3c2)[C@H]1O)Cc4sccc4 |
|
| Name: | (1R,4S,5R)-3-(BENZO[B]THIOPHEN-2-YL)METHOXY-1,4,5-TRIHYDROXY-2-(THIEN-2-YL)METHYLCYCLOHEX-2-EN-1-CARBOXYLATE |
| ChEMBL: | CHEMBL1852419 |
| ZINC: | ZINC000072104825 |
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