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- ChemComp-74Y: (azepan-1-yl)(2-{[(furan-2-yl)methyl]amino}-6-methylpyridin-3-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 74Y
NameName: (azepan-1-yl)(2-{[(furan-2-yl)methyl]amino}-6-methylpyridin-3-yl)methanone

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Chemical information

Composition
Formula: C18H23N3O2 / Number of atoms: 46 / Formula weight: 313.394 / Formal charge: 0
Others

5sz9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 74Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SZ9
History
Create componentAug 24, 2016
Initial releaseNov 2, 2016
External linksUniChem / ChemSpider / BindingDB / Nikkaji / PubChem / ZINC / 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 12.01c2c(c(NCc1ccco1)nc(C)c2)C(=O)N3CCCCCC3
CACTVS 3.385Cc1ccc(C(=O)N2CCCCCC2)c(NCc3occc3)n1
OpenEye OEToolkits 2.0.5Cc1ccc(c(n1)NCc2ccco2)C(=O)N3CCCCCC3

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(C(=O)N2CCCCCC2)c(NCc3occc3)n1
OpenEye OEToolkits 2.0.5Cc1ccc(c(n1)NCc2ccco2)C(=O)N3CCCCCC3

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InChI

InChI 1.03InChI=1S/C18H23N3O2/c1-14-8-9-16(18(22)21-10-4-2-3-5-11-21)17(20-14)19-13-15-7-6-12-23-15/h6-9,12H,2-5,10-11,13H2,1H3,(H,19,20)

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InChIKey

InChI 1.03JCTPWJNVLSRFOU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(azepan-1-yl)(2-{[(furan-2-yl)methyl]amino}-6-methylpyridin-3-yl)methanone
OpenEye OEToolkits 2.0.5azepan-1-yl-[2-(furan-2-ylmethylamino)-6-methyl-pyridin-3-yl]methanone

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PDB entries

Showing all 1 items

PDB-5sz9:
Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors

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