| PDB CCD ID: | 7EC |
| Number of entries in BioLiP: | 4 |
| Chemical formula: | C31 H32 Br N O6 S |
| InChI: | InChI=1S/C31H32BrNO6S/c32-23-8-14-26(15-9-23)39-40(35,36)28-20-27-29(21-4-10-24(34)11-5-21)30(31(28)38-27)22-6-12-25(13-7-22)37-19-18-33-16-2-1-3-17-33/h4-15,27-28,31,34H,1-3,16-20H2/t27-,28+,31+/m0/s1 |
| InChIKey: | HDHZSSXXZAIHCP-WTNLLYQRSA-N |
| SMILES: | | Software | SMILES |
|---|
| CACTVS 3.385 | Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(OCCN6CCCCC6)cc5 | | ACDLabs 12.01 | c1(O)ccc(cc1)C4=C(c3ccc(OCCN2CCCCC2)cc3)C5C(CC4O5)S(=O)(Oc6ccc(cc6)Br)=O | | OpenEye OEToolkits 2.0.6 | c1cc(ccc1C2=C([C@H]3[C@@H](C[C@@H]2O3)S(=O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)OCCN6CCCCC6)O | | OpenEye OEToolkits 2.0.6 | c1cc(ccc1C2=C(C3C(CC2O3)S(=O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)OCCN6CCCCC6)O | | CACTVS 3.385 | Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(OCCN6CCCCC6)cc5 |
|
| Name: | 4-bromophenyl (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: | ZINC000584905377 |
