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- ChemComp-KRJ: 4-cyano-N-(2-cyclohex-1-en-1-yl-4-piperidin-4-ylphenyl)-1H-imidaz... -

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Basic information

EntryDatabase: PDB chemical components / ID: KRJ
NameName: 4-cyano-N-(2-cyclohex-1-en-1-yl-4-piperidin-4-ylphenyl)-1H-imidazole-2-carboxamide

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Chemical information

Composition
Formula: C22H25N5O / Number of atoms: 53 / Formula weight: 375.467 / Formal charge: 0
Others

3krj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KRJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KRJ
History
Create componentNov 25, 2009
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

CACTVS 3.352O=C(Nc1ccc(cc1C2=CCCCC2)C3CCNCC3)c4[nH]cc(n4)C#N
OpenEye OEToolkits 1.7.0c1cc(c(cc1C2CCNCC2)C3=CCCCC3)NC(=O)c4[nH]cc(n4)C#N

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SMILES CANONICAL

CACTVS 3.352O=C(Nc1ccc(cc1C2=CCCCC2)C3CCNCC3)c4[nH]cc(n4)C#N
OpenEye OEToolkits 1.7.0c1cc(c(cc1C2CCNCC2)C3=CCCCC3)NC(=O)c4[nH]cc(n4)C#N

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InChI

InChI 1.03InChI=1S/C22H25N5O/c23-13-18-14-25-21(26-18)22(28)27-20-7-6-17(15-8-10-24-11-9-15)12-19(20)16-4-2-1-3-5-16/h4,6-7,12,14-15,24H,1-3,5,8-11H2,(H,25,26)(H,27,28)

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InChIKey

InChI 1.03XPCQXAQALLRVJQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.14-cyano-N-(2-cyclohexen-1-yl-4-piperidin-4-yl-phenyl)-1H-imidazole-2-carboxamide

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PDB entries

Showing all 1 items

PDB-3krj:
cFMS tyrosine kinase in complex with 4-Cyano-1H-imidazole-2-carboxylic acid (2-cyclohex-1-enyl-4-piperidin-4-yl-phenyl)-amide

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