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

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Basic information

EntryDatabase: PDB chemical components / ID: SSQ
NameName: 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

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Chemical information

Composition
Formula: C11H7ClN4OS / Number of atoms: 25 / Formula weight: 278.717 / Formal charge: 0
Others

7b3g

Type: non-polymer / PDB classification: HETAIN / Three letter code: SSQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7B3G
History
Create componentNov 30, 2020
Other modificationDec 17, 2020
Initial releaseDec 8, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=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)

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InChIKey

InChI 1.03IOETYCRGZYHINY-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7b3g:
Notum complex with ARUK3003902

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