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- ChemComp-HX5: 4,6-dichloro-2-(methylsulfanyl)pyrimidine -

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Basic information

EntryDatabase: PDB chemical components / ID: HX5
NameName: 4,6-dichloro-2-(methylsulfanyl)pyrimidine

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Chemical information

Composition
Formula: C5H4Cl2N2S / Number of atoms: 14 / Formula weight: 195.07 / Formal charge: 0
Others

5z9n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HX5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5Z9N
History
Create componentFeb 6, 2018
Initial releaseDec 12, 2018
External linksUniChem / ChemSpider / ChemicalBook / CompTox / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01c1c(Cl)nc(nc1Cl)SC
CACTVS 3.385CSc1nc(Cl)cc(Cl)n1
OpenEye OEToolkits 2.0.6CSc1nc(cc(n1)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385CSc1nc(Cl)cc(Cl)n1
OpenEye OEToolkits 2.0.6CSc1nc(cc(n1)Cl)Cl

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InChI

InChI 1.03InChI=1S/C5H4Cl2N2S/c1-10-5-8-3(6)2-4(7)9-5/h2H,1H3

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InChIKey

InChI 1.03FCMLONIWOAGZJX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014,6-dichloro-2-(methylsulfanyl)pyrimidine
OpenEye OEToolkits 2.0.64,6-bis(chloranyl)-2-methylsulfanyl-pyrimidine

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PDB entries

Showing all 1 items

PDB-5z9n:
S.aureus GyrB ATPase domain in complex with 4,6-dichloro-2-(methylthio)pyrimidine

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