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- ChemComp-8K5: [azanyl-[(4-chlorophenyl)methylsulfanyl]methylidene]azanium -

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Basic information

EntryDatabase: PDB chemical components / ID: 8K5
NameName: [azanyl-[(4-chlorophenyl)methylsulfanyl]methylidene]azanium

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Chemical information

Composition
Formula: C8H10ClN2S / Number of atoms: 22 / Formula weight: 201.696 / Formal charge: 1
Others

5n32

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8K5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5N32
History
Create componentFeb 9, 2017
Initial releaseFeb 28, 2018
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 3.385NC(=[NH2+])SCc1ccc(Cl)cc1
OpenEye OEToolkits 2.0.6c1cc(ccc1CSC(=[NH2+])N)Cl

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SMILES CANONICAL

CACTVS 3.385NC(=[NH2+])SCc1ccc(Cl)cc1
OpenEye OEToolkits 2.0.6c1cc(ccc1CSC(=[NH2+])N)Cl

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InChI

InChI 1.03InChI=1S/C8H9ClN2S/c9-7-3-1-6(2-4-7)5-12-8(10)11/h1-4H,5H2,(H3,10,11)/p+1

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InChIKey

InChI 1.03YOCWIHYZDHPSHD-UHFFFAOYSA-O

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6[azanyl-[(4-chlorophenyl)methylsulfanyl]methylidene]azanium

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PDB entries

Showing all 1 items

PDB-5n32:
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-chlorobenzyl carbamimidothioate

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