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- ChemComp-5GX: 7-(1-benzyl-1H-pyrazol-4-yl)-6-chloro-2-(1,3-dimethyl-1H-pyrazol-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5GX
NameName: 7-(1-benzyl-1H-pyrazol-4-yl)-6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridine

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Chemical information

Composition
Formula: C21H18ClN7 / Number of atoms: 47 / Formula weight: 403.868 / Formal charge: 0
Others

5aad

Type: non-polymer / PDB classification: HETAIN / Three letter code: 5GX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AAD
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 3.385Cn1cc(c(C)n1)c2[nH]c3ncc(Cl)c(c4cnn(Cc5ccccc5)c4)c3n2
OpenEye OEToolkits 1.7.6Cc1c(cn(n1)C)c2[nH]c3c(n2)c(c(cn3)Cl)c4cnn(c4)Cc5ccccc5

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SMILES CANONICAL

CACTVS 3.385Cn1cc(c(C)n1)c2[nH]c3ncc(Cl)c(c4cnn(Cc5ccccc5)c4)c3n2
OpenEye OEToolkits 1.7.6Cc1c(cn(n1)C)c2[nH]c3c(n2)c(c(cn3)Cl)c4cnn(c4)Cc5ccccc5

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InChI

InChI 1.03InChI=1S/C21H18ClN7/c1-13-16(12-28(2)27-13)20-25-19-18(17(22)9-23-21(19)26-20)15-8-24-29(11-15)10-14-6-4-3-5-7-14/h3-9,11-12H,10H2,1-2H3,(H,23,25,26)

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InChIKey

InChI 1.03IDYBEIZHMAGVLB-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.66-chloranyl-2-(1,3-dimethylpyrazol-4-yl)-7-[1-(phenylmethyl)pyrazol-4-yl]-3H-imidazo[4,5-b]pyridine

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PDB entries

Showing all 1 items

PDB-5aad:
Aurora A kinase bound to an imidazopyridine inhibitor (7a)

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