| PDB CCD ID: | CB7 |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C25 H22 O6 S2 |
| InChI: | InChI=1S/C25H22O6S2/c26-19-12-25(30,24(28)29)18(11-14-1-3-20-16(9-14)5-7-32-20)23(22(19)27)31-13-15-2-4-21-17(10-15)6-8-33-21/h1-10,19,22,26-27,30H,11-13H2,(H,28,29)/t19-,22+,25-/m1/s1 |
| InChIKey: | MGSLLSIRNDMRFT-RZTXVSJASA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 1.6.1 | c1cc2c(ccs2)cc1CC3=C([C@H]([C@@H](C[C@@]3(C(=O)O)O)O)O)OCc4ccc5c(c4)ccs5 | | CACTVS 3.352 | O[C@@H]1C[C@](O)(C(O)=O)C(=C(OCc2ccc3sccc3c2)[C@H]1O)Cc4ccc5sccc5c4 | | CACTVS 3.352 | O[CH]1C[C](O)(C(O)=O)C(=C(OCc2ccc3sccc3c2)[CH]1O)Cc4ccc5sccc5c4 | | OpenEye OEToolkits 1.6.1 | c1cc2c(ccs2)cc1CC3=C(C(C(CC3(C(=O)O)O)O)O)OCc4ccc5c(c4)ccs5 |
|
| Name: | (1R,4S,5R)-3-(BENZO[b]THIOPHEN-5-YL)METHOXY-2-(BENZO[b]THIOPHEN-5-YL)METHYL-1,4,5-TRIHYDROXYCYCLOHEX-2-ENE-1-CARBOXYLATE |
| ChEMBL: | CHEMBL1852591 |
| ZINC: | ZINC000072104787 |
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