BioLiP

PDB

BioLiP

PDB CCD ID:

XVQ

Number of entries in BioLiP:

Chemical formula:

C19 H13 Cl3 N2 O2 S

InChI:

InChI=1S/C19H13Cl3N2O2S/c1-27-16-4-2-10(6-11(16)7-13-3-5-17(25)24-23-13)19(26)18-14(21)8-12(20)9-15(18)22/h2-6,8-9H,7H2,1H3,(H,24,25)

InChIKey:

KDKNKCJCQMEPPN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CSc1ccc(cc1CC2=NNC(=O)C=C2)C(=O)c3c(Cl)cc(Cl)cc3Cl
ACDLabs 12.01	Clc1cc(Cl)cc(Cl)c1C(=O)c1cc(CC=2C=CC(=O)NN=2)c(SC)cc1
OpenEye OEToolkits 2.0.7	CSc1ccc(cc1CC2=NNC(=O)C=C2)C(=O)c3c(cc(cc3Cl)Cl)Cl

Name:

6-{[2-(methylsulfanyl)-5-(2,4,6-trichlorobenzoyl)phenyl]methyl}pyridazin-3(2H)-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).