BioLiP

PDB

BioLiP

PDB CCD ID:

JCJ

Number of entries in BioLiP:

Chemical formula:

C18 H12 Br N5 O

InChI:

InChI=1S/C18H12BrN5O/c19-13-2-1-3-15(12-13)24-16(6-10-21-24)18-17(25)7-11-23(22-18)14-4-8-20-9-5-14/h1-12H

InChIKey:

YVZCBIBNWBUADR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)Br)n2c(ccn2)C3=NN(C=CC3=O)c4ccncc4
CACTVS 3.385	Brc1cccc(c1)n2nccc2C3=NN(C=CC3=O)c4ccncc4
ACDLabs 12.01	O=C1C=CN(N=C1c1ccnn1c1cc(Br)ccc1)c1ccncc1

Name:

3-[1-(3-bromophenyl)-1H-pyrazol-5-yl]-1-(pyridin-4-yl)pyridazin-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).