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- ChemComp-CQQ: 4-{[4-(dimethylamino)butanoyl]amino}-N-(3-{[4-(pyridin-3-yl)pyrim... -

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Basic information

EntryDatabase: PDB chemical components / ID: CQQ
NameName: 4-{[4-(dimethylamino)butanoyl]amino}-N-(3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide

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Chemical information

Composition
Formula: C28H29N7O2 / Number of atoms: 66 / Formula weight: 495.576 / Formal charge: 0
Others

3v6r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CQQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3V6R
History
Create componentDec 28, 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 12.01O=C(Nc1ccc(cc1)C(=O)Nc4cc(Nc2nc(ccn2)c3cccnc3)ccc4)CCCN(C)C
CACTVS 3.370CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)Nc2cccc(Nc3nccc(n3)c4cccnc4)c2
OpenEye OEToolkits 1.7.6CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)Nc2cccc(c2)Nc3nccc(n3)c4cccnc4

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SMILES CANONICAL

CACTVS 3.370CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)Nc2cccc(Nc3nccc(n3)c4cccnc4)c2
OpenEye OEToolkits 1.7.6CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)Nc2cccc(c2)Nc3nccc(n3)c4cccnc4

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InChI

InChI 1.03InChI=1S/C28H29N7O2/c1-35(2)17-5-9-26(36)31-22-12-10-20(11-13-22)27(37)32-23-7-3-8-24(18-23)33-28-30-16-14-25(34-28)21-6-4-15-29-19-21/h3-4,6-8,10-16,18-19H,5,9,17H2,1-2H3,(H,31,36)(H,32,37)(H,30,33,34)

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InChIKey

InChI 1.03UHHXMHJPSLUZFX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{[4-(dimethylamino)butanoyl]amino}-N-(3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide
OpenEye OEToolkits 1.7.64-[4-(dimethylamino)butanoylamino]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

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PDB entries

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PDB-3v6r:
Discovery of potent and selective covalent inhibitors of JNK

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