BioLiP

PDB

BioLiP

PDB CCD ID:

196

Number of entries in BioLiP:

Chemical formula:

C17 H10 F N O2

InChI:

InChI=1S/C17H10FNO2/c18-16-7-10(2-4-17(16)21)12-5-11-1-3-14(20)8-15(11)13(6-12)9-19/h1-8,20-21H

InChIKey:

NSSOSHDCWCMNDM-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	Fc3cc(c2cc1ccc(O)cc1c(C#N)c2)ccc3O
CACTVS 3.341	Oc1ccc2cc(cc(C#N)c2c1)c3ccc(O)c(F)c3
OpenEye OEToolkits 1.5.0	c1cc(cc2c1cc(cc2C#N)c3ccc(c(c3)F)O)O

Name:

3-(3-FLUORO-4-HYDROXYPHENYL)-7-HYDROXY-1-NAPHTHONITRILE

ChEMBL:

CHEMBL192154

DrugBank:

DB06875

ZINC:

ZINC000003816518

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).