English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

XVQ

Summary

Name:	6-{[2-(methylsulfanyl)-5-(2,4,6-trichlorobenzoyl)phenyl]methyl}pyridazin-3(2H)-one
Formula:	C19 H13 Cl3 N2 O2 S
Formal charge:	0
Formula weight:	439.743 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-{[2-(methylsulfanyl)-5-(2,4,6-trichlorobenzoyl)phenyl]methyl}pyridazin-3(2H)-one
OpenEye OEToolkits	2.0.7	3-[[2-methylsulfanyl-5-[2,4,6-tris(chloranyl)phenyl]carbonyl-phenyl]methyl]-1~{H}-pyridazin-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc(Cl)cc(Cl)c1C(=O)c1cc(CC=2C=CC(=O)NN=2)c(SC)cc1
InChI	InChI	1.06	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	InChI	1.06	KDKNKCJCQMEPPN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CSc1ccc(cc1CC2=NNC(=O)C=C2)C(=O)c3c(Cl)cc(Cl)cc3Cl
SMILES	CACTVS	3.385	CSc1ccc(cc1CC2=NNC(=O)C=C2)C(=O)c3c(Cl)cc(Cl)cc3Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CSc1ccc(cc1CC2=NNC(=O)C=C2)C(=O)c3c(cc(cc3Cl)Cl)Cl
SMILES	OpenEye OEToolkits	2.0.7	CSc1ccc(cc1CC2=NNC(=O)C=C2)C(=O)c3c(cc(cc3Cl)Cl)Cl

250835

PDB entries from 2026-03-18

PDB statistics

PDBj update info

Contact PDBj

numon