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Ligand ID | WST |
InChI | InChI=1S/C18H18O3/c19-12-9-7-11(8-10-12)18-14-4-1-3-13(14)17-15(20)5-2-6-16(17)21-18/h2,5-10,13-14,18-20H,1,3-4H2/t13-,14+,18+/m1/s1 |
InChIKey | FSYFYSFYUHBIHE-GLJUWKHASA-N |
SMILES | Software | SMILES |
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ACDLabs 10.04 | Oc1ccc(cc1)C4Oc2c(c(O)ccc2)C3CCCC34 | OpenEye OEToolkits 1.5.0 | c1cc(c2c(c1)O[C@H]([C@@H]3[C@H]2CCC3)c4ccc(cc4)O)O | CACTVS 3.341 | Oc1ccc(cc1)[C@@H]2Oc3cccc(O)c3[C@@H]4CCC[C@H]24 | CACTVS 3.341 | Oc1ccc(cc1)[CH]2Oc3cccc(O)c3[CH]4CCC[CH]24 | OpenEye OEToolkits 1.5.0 | c1cc(c2c(c1)OC(C3C2CCC3)c4ccc(cc4)O)O |
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Formula | C18 H18 O3 |
Name | (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-9-OL |
ChEMBL | |
DrugBank | DB08737 |
ZINC | ZINC000014972418
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PDB chain | 2pog Chain B Residue 301
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