BioLiP

PDB

BioLiP

PDB CCD ID:

ZZE

Number of entries in BioLiP:

Chemical formula:

C17 H18 N4 O2

InChI:

InChI=1S/C17H18N4O2/c1-3-15-17(16(4-2)21(20-15)5-6-22)23-14-8-12(10-18)7-13(9-14)11-19/h7-9,22H,3-6H2,1-2H3

InChIKey:

MCPUZZJBAHRIPO-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	N#Cc2cc(Oc1c(nn(c1CC)CCO)CC)cc(C#N)c2
OpenEye OEToolkits 1.6.1	CCc1c(c(n(n1)CCO)CC)Oc2cc(cc(c2)C#N)C#N
CACTVS 3.352	CCc1nn(CCO)c(CC)c1Oc2cc(cc(c2)C#N)C#N

Name:

5-{[3,5-diethyl-1-(2-hydroxyethyl)-1H-pyrazol-4-yl]oxy}benzene-1,3-dicarbonitrile

ChEMBL:

CHEMBL571987

DrugBank:

DB11649

ZINC:

ZINC000001912267

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).