BioLiP

PDB

BioLiP

PDB CCD ID:

JK6

Number of entries in BioLiP:

Chemical formula:

C21 H14 N4 O

InChI:

InChI=1S/C21H14N4O/c1-2-16-7-6-10-18(15-16)25-19(11-13-22-25)21-20(26)12-14-24(23-21)17-8-4-3-5-9-17/h1,3-15H

InChIKey:

NWZBOILRLALTAS-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C1C=CN(N=C1c1ccnn1c1cccc(C#C)c1)c1ccccc1
OpenEye OEToolkits 2.0.7	C#Cc1cccc(c1)n2c(ccn2)C3=NN(C=CC3=O)c4ccccc4
CACTVS 3.385	O=C1C=CN(N=C1c2ccnn2c3cccc(c3)C#C)c4ccccc4

Name:

3-[1-(3-ethynylphenyl)-1H-pyrazol-5-yl]-1-phenylpyridazin-4(1H)-one

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).