| PDB CCD ID: | JPS |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C14 H18 O5 S |
| InChI: | InChI=1S/C14H18O5S/c15-10-6-14(19,13(17)18)9-5-8(4-3-7-1-2-7)20-12(9)11(10)16/h5,7,10-11,15-16,19H,1-4,6H2,(H,17,18)/t10-,11+,14-/m1/s1 |
| InChIKey: | ZGKGERUMGXJOHU-UHIISALHSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 1.6.1 | c1c(sc2c1[C@](C[C@H]([C@@H]2O)O)(C(=O)O)O)CCC3CC3 | | CACTVS 3.352 | O[CH]1C[C](O)(C(O)=O)c2cc(CCC3CC3)sc2[CH]1O | | OpenEye OEToolkits 1.6.1 | c1c(sc2c1C(CC(C2O)O)(C(=O)O)O)CCC3CC3 | | CACTVS 3.352 | O[C@@H]1C[C@](O)(C(O)=O)c2cc(CCC3CC3)sc2[C@H]1O | | ACDLabs 10.04 | O=C(O)C2(O)c1cc(sc1C(O)C(O)C2)CCC3CC3 |
|
| Name: | (4R,6R,7S)-2-(2-CYCLOPROPYLETHYL)-4,6,7-TRIHYDROXY-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-4-CARBOXYLIC ACID |
| ZINC: | ZINC000058638780 |
umich.edu