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- ChemComp-8JP: 6'-amino-4'-ethyl-5'-(4-hydroxyphenyl)-N-methyl[3,3'-bipyridine]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8JP
NameName: 6'-amino-4'-ethyl-5'-(4-hydroxyphenyl)-N-methyl[3,3'-bipyridine]-6-carboxamide

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Chemical information

Composition
Formula: C20H20N4O2 / Number of atoms: 46 / Formula weight: 348.398 / Formal charge: 0
Others

5uqx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8JP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5UQX
History
Create componentFeb 9, 2017
Initial releaseOct 25, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / PubChem / SureChEMBL / 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 12.01c2(c1ccc(C(=O)NC)nc1)cnc(c(c2CC)c3ccc(cc3)O)N
CACTVS 3.385CCc1c(cnc(N)c1c2ccc(O)cc2)c3ccc(nc3)C(=O)NC
OpenEye OEToolkits 2.0.6CCc1c(cnc(c1c2ccc(cc2)O)N)c3ccc(nc3)C(=O)NC

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SMILES CANONICAL

CACTVS 3.385CCc1c(cnc(N)c1c2ccc(O)cc2)c3ccc(nc3)C(=O)NC
OpenEye OEToolkits 2.0.6CCc1c(cnc(c1c2ccc(cc2)O)N)c3ccc(nc3)C(=O)NC

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InChI

InChI 1.03InChI=1S/C20H20N4O2/c1-3-15-16(13-6-9-17(23-10-13)20(26)22-2)11-24-19(21)18(15)12-4-7-14(25)8-5-12/h4-11,25H,3H2,1-2H3,(H2,21,24)(H,22,26)

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InChIKey

InChI 1.03UCYSSYGGXOFJKK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016'-amino-4'-ethyl-5'-(4-hydroxyphenyl)-N-methyl[3,3'-bipyridine]-6-carboxamide
OpenEye OEToolkits 2.0.65-[6-azanyl-4-ethyl-5-(4-hydroxyphenyl)pyridin-3-yl]-~{N}-methyl-pyridine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-5uqx:
USP7 in complex with GNE6776 (6'-amino-4'-ethyl-5'-(4-hydroxyphenyl)-N-methyl-[3,3'-bipyridine]-6-carboxamide)

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