Chemical Components in the PDB

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SSQ : Summary

Code

SSQ

One-letter code

X

Molecule name

6-((2-chlorophenyl)thio)-[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one

Synonyms

6-(2-chlorophenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
6-(2-chlorophenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 6-(2-chlorophenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one

Formula

C11 H7 Cl N4 O S

Formal charge

0

Molecular weight

278.717 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Clc1ccccc1SC2=NN3C(=O)NN=C3C=C2
SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)SC2=NN3C(=NNC3=O)C=C2)Cl
Canonical SMILES CACTVS 3.385 Clc1ccccc1SC2=NN3C(=O)NN=C3C=C2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)SC2=NN3C(=NNC3=O)C=C2)Cl

IUPAC InChI

InChI=1S/C11H7ClN4OS/c12-7-3-1-2-4-8(7)18-10-6-5-9-13-14-11(17)16(9)15-10/h1-6H,(H,14,17)

IUPAC InChI key

IOETYCRGZYHINY-UHFFFAOYSA-N
SSQ

wwPDB Information

Atom count

25 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-11-30

Last modified at

2021-12-03

Status

Released

Obsoleted

Not Assigned