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- ChemComp-5CH: 5-chloro-6'-methyl-3-[4-(methylsulfonyl)phenyl]-2,3'-bipyridine -

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Basic information

EntryDatabase: PDB chemical components / ID: 5CH
NameName: 5-chloro-6'-methyl-3-[4-(methylsulfonyl)phenyl]-2,3'-bipyridine

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Chemical information

Composition
Formula: C18H15ClN2O2S / Number of atoms: 39 / Formula weight: 358.842 / Formal charge: 0
Others

3cfl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5CH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3CFL
History
Create componentMar 6, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04O=S(=O)(c3ccc(c2cc(Cl)cnc2c1cnc(cc1)C)cc3)C
CACTVS 3.341Cc1ccc(cn1)c2ncc(Cl)cc2c3ccc(cc3)[S](C)(=O)=O
OpenEye OEToolkits 1.5.0Cc1ccc(cn1)c2c(cc(cn2)Cl)c3ccc(cc3)S(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.341Cc1ccc(cn1)c2ncc(Cl)cc2c3ccc(cc3)[S](C)(=O)=O
OpenEye OEToolkits 1.5.0Cc1ccc(cn1)c2c(cc(cn2)Cl)c3ccc(cc3)S(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3

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InChIKey

InChI 1.03MNJVRJDLRVPLFE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-chloro-6'-methyl-3-[4-(methylsulfonyl)phenyl]-2,3'-bipyridine
OpenEye OEToolkits 1.5.05-chloro-2-(6-methylpyridin-3-yl)-3-(4-methylsulfonylphenyl)pyridine

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PDB entries

Showing all 1 items

PDB-3cfl:
Crystal structure of the complex formed between C-lobe of bovine lactoferrin and 5-chloro-6'-methyl-3-[4-(methylsulfonyl)phenyl]-2,3'-bipyridine at 2.25 A resolution

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