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- ChemComp-2IY: 3-(4-chlorophenyl)-5-methylsulfanyl-1~{H}-pyrazole-4-carbonitrile -

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Basic information

EntryDatabase: PDB chemical components / ID: 2IY
NameName: 3-(4-chlorophenyl)-5-methylsulfanyl-1~{H}-pyrazole-4-carbonitrile

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Chemical information

Composition
Formula: C11H8ClN3S / Number of atoms: 24 / Formula weight: 249.719 / Formal charge: 0
Others

7owv

Type: non-polymer / PDB classification: HETAIN / Three letter code: 2IY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OWV
History
Create componentJun 22, 2021
Initial releaseJul 13, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CSc1[nH]nc(c2ccc(Cl)cc2)c1C#N
OpenEye OEToolkits 2.0.7CSc1c(c(n[nH]1)c2ccc(cc2)Cl)C#N

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SMILES CANONICAL

CACTVS 3.385CSc1[nH]nc(c2ccc(Cl)cc2)c1C#N
OpenEye OEToolkits 2.0.7CSc1c(c(n[nH]1)c2ccc(cc2)Cl)C#N

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InChI

InChI 1.03InChI=1S/C11H8ClN3S/c1-16-11-9(6-13)10(14-15-11)7-2-4-8(12)5-3-7/h2-5H,1H3,(H,14,15)

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InChIKey

InChI 1.03KRQSUBRVYHNKPM-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7owv:
Crystal structure of IpgC in complex with a follow-up compound based on J20

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