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- ChemComp-6E7: 4'-[(2-phenylethyl)carbamoyl][2,2'-bipyridine]-4-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 6E7
NameName: 4'-[(2-phenylethyl)carbamoyl][2,2'-bipyridine]-4-carboxylic acid

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Chemical information

Composition
Formula: C20H17N3O3 / Number of atoms: 43 / Formula weight: 347.367 / Formal charge: 0
Others

5ivc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 60000000 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5IVC
History
Create componentMar 21, 2016
Initial releaseJul 27, 2016
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(cc(ccn1)C(NCCc2ccccc2)=O)c3nccc(C(=O)O)c3
CACTVS 3.385OC(=O)c1ccnc(c1)c2cc(ccn2)C(=O)NCCc3ccccc3
OpenEye OEToolkits 2.0.4c1ccc(cc1)CCNC(=O)c2ccnc(c2)c3cc(ccn3)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccnc(c1)c2cc(ccn2)C(=O)NCCc3ccccc3
OpenEye OEToolkits 2.0.4c1ccc(cc1)CCNC(=O)c2ccnc(c2)c3cc(ccn3)C(=O)O

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InChI

InChI 1.03InChI=1S/C20H17N3O3/c24-19(23-9-6-14-4-2-1-3-5-14)15-7-10-21-17(12-15)18-13-16(20(25)26)8-11-22-18/h1-5,7-8,10-13H,6,9H2,(H,23,24)(H,25,26)

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InChIKey

InChI 1.03DSGOLESVOJUGOK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014'-[(2-phenylethyl)carbamoyl][2,2'-bipyridine]-4-carboxylic acid
OpenEye OEToolkits 2.0.42-[4-(2-phenylethylcarbamoyl)pyridin-2-yl]pyridine-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-5ivc:
Linked KDM5A Jmj Domain Bound to the Inhibitor N3 (4'-[(2-phenylethyl)carbamoyl][2,2'-bipyridine]-4-carboxylic acid)

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