| PDB CCD ID: | 7ET |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C31 H32 F N O6 S |
| InChI: | InChI=1S/C31H32FNO6S/c32-23-5-4-6-26(19-23)39-40(35,36)28-20-27-29(21-7-11-24(34)12-8-21)30(31(28)38-27)22-9-13-25(14-10-22)37-18-17-33-15-2-1-3-16-33/h4-14,19,27-28,31,34H,1-3,15-18,20H2/t27-,28+,31+/m0/s1 |
| InChIKey: | CDPBUZINJDWTIR-WTNLLYQRSA-N |
| SMILES: | | Software | SMILES |
|---|
| CACTVS 3.385 | Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)Oc4cccc(F)c4)c5ccc(OCCN6CCCCC6)cc5 | | ACDLabs 12.01 | c1(O)ccc(cc1)C4=C(c3ccc(OCCN2CCCCC2)cc3)C5OC4CC5S(=O)(Oc6cc(ccc6)F)=O | | OpenEye OEToolkits 2.0.6 | c1cc(cc(c1)F)OS(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)OCCN5CCCCC5)c6ccc(cc6)O | | CACTVS 3.385 | Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)Oc4cccc(F)c4)c5ccc(OCCN6CCCCC6)cc5 | | OpenEye OEToolkits 2.0.6 | c1cc(cc(c1)F)OS(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)OCCN5CCCCC5)c6ccc(cc6)O |
|
| Name: | 3-fluorophenyl (1S,2R,4S)-5-(4-hydroxyphenyl)-6-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate |
| ZINC: | ZINC000584905354 |
