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- ChemComp-51D: 3-chloro-4-fluoro-5-[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]benzonitrile -

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Basic information

EntryDatabase: PDB chemical components / ID: 51D
NameName: 3-chloro-4-fluoro-5-[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]benzonitrile

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Chemical information

Composition
Formula: C14H7ClFN5 / Number of atoms: 28 / Formula weight: 299.69 / Formal charge: 0
Others

5cgc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 51D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5CGC
History
Create componentJul 9, 2015
Initial releaseAug 12, 2015
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

ACDLabs 12.01c1(c(cc(cc1Cl)C#N)c2ncnc(c2)n3cccn3)F
CACTVS 3.385Fc1c(Cl)cc(cc1c2cc(ncn2)n3cccn3)C#N
OpenEye OEToolkits 1.9.2c1cnn(c1)c2cc(ncn2)c3cc(cc(c3F)Cl)C#N

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SMILES CANONICAL

CACTVS 3.385Fc1c(Cl)cc(cc1c2cc(ncn2)n3cccn3)C#N
OpenEye OEToolkits 1.9.2c1cnn(c1)c2cc(ncn2)c3cc(cc(c3F)Cl)C#N

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InChI

InChI 1.03InChI=1S/C14H7ClFN5/c15-11-5-9(7-17)4-10(14(11)16)12-6-13(19-8-18-12)21-3-1-2-20-21/h1-6,8H

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InChIKey

InChI 1.03UPDNOLJVPHHECL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-chloro-4-fluoro-5-[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]benzonitrile
OpenEye OEToolkits 1.9.23-chloranyl-4-fluoranyl-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzenecarbonitrile

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PDB entries

Showing all 1 items

PDB-5cgc:
Structure of the human class C GPCR metabotropic glutamate receptor 5 transmembrane domain in complex with the negative allosteric modulator 3-chloro-4-fluoro-5-[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]benzonitrile

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