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- ChemComp-C0M: N-{3-CYANO-6-[3-(1-PIPERIDINYL)PROPANOYL]-4,5,6,7-TETRAHYDROTHIEN... -

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Basic information

EntryDatabase: PDB chemical components / ID: C0M
NameName: N-{3-cyano-6-[3-(1-piperidinyl)propanoyl]-4,5,6,7-tetrahydrothieno[2,3-C]pyridin-2-yl}1-naphthalenecarboxamide

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Chemical information

Composition
Formula: C27H28N4O2S / Number of atoms: 62 / Formula weight: 472.602 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: C0M / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentDec 4, 2006
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(N4CCc1c(sc(c1C#N)NC(=O)c3c2ccccc2ccc3)C4)CCN5CCCCC5
CACTVS 3.341O=C(CCN1CCCCC1)N2CCc3c(C2)sc(NC(=O)c4cccc5ccccc45)c3C#N
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cccc2C(=O)Nc3c(c4c(s3)CN(CC4)C(=O)CCN5CCCCC5)C#N

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SMILES CANONICAL

CACTVS 3.341O=C(CCN1CCCCC1)N2CCc3c(C2)sc(NC(=O)c4cccc5ccccc45)c3C#N
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cccc2C(=O)Nc3c(c4c(s3)CN(CC4)C(=O)CCN5CCCCC5)C#N

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InChI

InChI 1.03InChI=1S/C27H28N4O2S/c28-17-23-21-11-16-31(25(32)12-15-30-13-4-1-5-14-30)18-24(21)34-27(23)29-26(33)22-10-6-8-19-7-2-3-9-20(19)22/h2-3,6-10H,1,4-5,11-16,18H2,(H,29,33)

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InChIKey

InChI 1.03PRZGSWGFNRYBIP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[3-cyano-6-(3-piperidin-1-ylpropanoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]naphthalene-1-carboxamide
OpenEye OEToolkits 1.5.0N-[3-cyano-6-(3-piperidin-1-ylpropanoyl)-5,7-dihydro-4H-thieno[5,4-c]pyridin-2-yl]naphthalene-1-carboxamide

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PDB entries

Showing all 1 items

PDB-2o0u:
Crystal structure of human JNK3 complexed with N-{3-cyano-6-[3-(1-piperidinyl)propanoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl}-1-naphthalenecarboxamide

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