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- ChemComp-NL4: 3-((4-(6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b... -

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Basic information

EntryDatabase: PDB chemical components / ID: NL4
NameName: 3-((4-(6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl)-1H-pyrazol-1-yl)methyl)-N,N-dimethylbenzamide

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Chemical information

Composition
Formula: C24H23ClN8O / Number of atoms: 57 / Formula weight: 474.945 / Formal charge: 0
Others

5aaf

Type: non-polymer / PDB classification: HETAIN / Three letter code: NL4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AAF
History
Create componentJul 24, 2015
Initial releaseSep 2, 2015
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 3.385CN(C)C(=O)c1cccc(Cn2cc(cn2)c3c(Cl)cnc4nc([nH]c34)c5cn(C)nc5C)c1
OpenEye OEToolkits 1.7.6Cc1c(cn(n1)C)c2[nH]c3c(c(cnc3n2)Cl)c4cnn(c4)Cc5cccc(c5)C(=O)N(C)C

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SMILES CANONICAL

CACTVS 3.385CN(C)C(=O)c1cccc(Cn2cc(cn2)c3c(Cl)cnc4nc([nH]c34)c5cn(C)nc5C)c1
OpenEye OEToolkits 1.7.6Cc1c(cn(n1)C)c2[nH]c3c(c(cnc3n2)Cl)c4cnn(c4)Cc5cccc(c5)C(=O)N(C)C

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InChI

InChI 1.03InChI=1S/C24H23ClN8O/c1-14-18(13-32(4)30-14)22-28-21-20(19(25)10-26-23(21)29-22)17-9-27-33(12-17)11-15-6-5-7-16(8-15)24(34)31(2)3/h5-10,12-13H,11H2,1-4H3,(H,26,28,29)

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InChIKey

InChI 1.03SAMGYEUAKOLWAS-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.63-[[4-[6-chloranyl-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]pyrazol-1-yl]methyl]-N,N-dimethyl-benzamide

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PDB entries

Showing all 1 items

PDB-5aaf:
Aurora A kinase bound to an imidazopyridine inhibitor (14a)

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