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- ChemComp-6F2: [3-[[4-[6-chloranyl-2-(1,3-dimethylpyrazol-4-yl)-3H-imidazo[4,5-b... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6F2
NameName: [3-[[4-[6-chloranyl-2-(1,3-dimethylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]pyrazol-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone

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Chemical information

Composition
Formula: C27H28ClN9O / Number of atoms: 66 / Formula weight: 530.024 / Formal charge: 0
Others

5aag

Type: non-polymer / PDB classification: HETAIN / Three letter code: 6F2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AAG
History
Create componentJul 24, 2015
Initial releaseSep 2, 2015
External linksUniChem / ChemSpider / PubChem / ZINC / 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 3.385CN1CCN(CC1)C(=O)c2cccc(Cn3cc(cn3)c4c(Cl)cnc5[nH]c(nc45)c6cn(C)nc6C)c2
OpenEye OEToolkits 1.7.6Cc1c(cn(n1)C)c2[nH]c3c(n2)c(c(cn3)Cl)c4cnn(c4)Cc5cccc(c5)C(=O)N6CCN(CC6)C

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)C(=O)c2cccc(Cn3cc(cn3)c4c(Cl)cnc5[nH]c(nc45)c6cn(C)nc6C)c2
OpenEye OEToolkits 1.7.6Cc1c(cn(n1)C)c2[nH]c3c(n2)c(c(cn3)Cl)c4cnn(c4)Cc5cccc(c5)C(=O)N6CCN(CC6)C

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InChI

InChI 1.03InChI=1S/C27H28ClN9O/c1-17-21(16-35(3)33-17)25-31-24-23(22(28)13-29-26(24)32-25)20-12-30-37(15-20)14-18-5-4-6-19(11-18)27(38)36-9-7-34(2)8-10-36/h4-6,11-13,15-16H,7-10,14H2,1-3H3,(H,29,31,32)

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InChIKey

InChI 1.03MBQJFWXFLPQAID-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6[3-[[4-[6-chloranyl-2-(1,3-dimethylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]pyrazol-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone

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PDB entries

Showing all 1 items

PDB-5aag:
Aurora A kinase bound to an imidazopyridine inhibitor (14b)

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