BioLiP

PDB

BioLiP

PDB CCD ID:

WST

Number of entries in BioLiP:

Chemical formula:

C18 H18 O3

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
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

Name:

(3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-9-OL

DrugBank:

DB08737

ZINC:

ZINC000014972418

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).