BioLiP

PDB

BioLiP

PDB CCD ID:

5KG

Number of entries in BioLiP:

Chemical formula:

C21 H24 O3

InChI:

InChI=1S/C21H24O3/c22-14-13-15-1-3-16(4-2-15)21(17-5-9-19(23)10-6-17)18-7-11-20(24)12-8-18/h5-12,15,22-24H,1-4,13-14H2

InChIKey:

YQPOGTYYEGSNFP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OCC[CH]1CC[C](CC1)=[C](c2ccc(O)cc2)c3ccc(O)cc3
OpenEye OEToolkits 1.9.2	c1cc(ccc1C(=C2CCC(CC2)CCO)c3ccc(cc3)O)O
ACDLabs 12.01	c1c(ccc(c1)O)/C(c2ccc(cc2)O)=C3\CCC(CC3)CCO

Name:

4,4'-{[4-(2-hydroxyethyl)cyclohexylidene]methanediyl}diphenol

ChEMBL:

CHEMBL205232

ZINC:

ZINC000013685663

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).