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- ChemComp-328: 4-({4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl}carbonyl)benzo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 328
NameName: 4-({4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl}carbonyl)benzonitrile

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Chemical information

Composition
Formula: C19H20N4O2 / Number of atoms: 45 / Formula weight: 336.388 / Formal charge: 0
Others

3eai

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 328 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3EAI
History
Create componentSep 26, 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=C(c1ccc(C#N)cc1)N3CCC(Nc2nccc(OC)c2)CC3
CACTVS 3.341COc1ccnc(NC2CCN(CC2)C(=O)c3ccc(cc3)C#N)c1
OpenEye OEToolkits 1.5.0COc1ccnc(c1)NC2CCN(CC2)C(=O)c3ccc(cc3)C#N

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SMILES CANONICAL

CACTVS 3.341COc1ccnc(NC2CCN(CC2)C(=O)c3ccc(cc3)C#N)c1
OpenEye OEToolkits 1.5.0COc1ccnc(c1)NC2CCN(CC2)C(=O)c3ccc(cc3)C#N

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InChI

InChI 1.03InChI=1S/C19H20N4O2/c1-25-17-6-9-21-18(12-17)22-16-7-10-23(11-8-16)19(24)15-4-2-14(13-20)3-5-15/h2-6,9,12,16H,7-8,10-11H2,1H3,(H,21,22)

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InChIKey

InChI 1.03SZUVGMCKKLJAFX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-({4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl}carbonyl)benzonitrile
OpenEye OEToolkits 1.5.04-[4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl]carbonylbenzonitrile

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PDB entries

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PDB-3eai:
Structure of inhibited murine iNOS oxygenase domain

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