BioLiP

PDB

BioLiP

PDB CCD ID:

5JX

Number of entries in BioLiP:

Chemical formula:

C20 H21 F O2

InChI:

InChI=1S/C20H21FO2/c21-13-14-1-3-15(4-2-14)20(16-5-9-18(22)10-6-16)17-7-11-19(23)12-8-17/h5-12,14,22-23H,1-4,13H2

InChIKey:

RNELYPCZWXQACW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1ccc(cc1)[C](=[C]2CC[CH](CF)CC2)c3ccc(O)cc3
ACDLabs 12.01	Oc3ccc(/C(c1ccc(cc1)O)=C2/CCC(CC2)CF)cc3
OpenEye OEToolkits 1.9.2	c1cc(ccc1C(=C2CCC(CC2)CF)c3ccc(cc3)O)O

Name:

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

ChEMBL:

CHEMBL205375

ZINC:

ZINC000013685652

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).