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- ChemComp-KX1: 4-cycloheptyl-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: KX1
NameName: 4-cycloheptyl-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile

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Chemical information

Composition
Formula: C20H30N4 / Number of atoms: 54 / Formula weight: 326.479 / Formal charge: 0
Others

3kx1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KX1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KX1
History
Create componentDec 9, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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

CACTVS 3.352N#Cc1nc(CCCN2CCCCC2)cc(n1)C3CCCCCC3
OpenEye OEToolkits 1.7.0c1c(nc(nc1C2CCCCCC2)C#N)CCCN3CCCCC3

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SMILES CANONICAL

CACTVS 3.352N#Cc1nc(CCCN2CCCCC2)cc(n1)C3CCCCCC3
OpenEye OEToolkits 1.7.0c1c(nc(nc1C2CCCCCC2)C#N)CCCN3CCCCC3

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InChI

InChI 1.03InChI=1S/C20H30N4/c21-16-20-22-18(11-8-14-24-12-6-3-7-13-24)15-19(23-20)17-9-4-1-2-5-10-17/h15,17H,1-14H2

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InChIKey

InChI 1.03UTNIKRVBYGTXDR-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.14-cycloheptyl-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile

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PDB entries

Showing all 1 items

PDB-3kx1:
Cathepsin K in complex with a selective 2-cyano-pyrimidine inhibitor

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