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- ChemComp-K51: 4-(6-{[(1S)-1-(HYDROXYMETHYL)-2-METHYLPROPYL]AMINO}IMIDAZO[1,2-B]... -

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Basic information

EntryDatabase: PDB chemical components / ID: K51
NameName: 4-(6-{[(1S)-1-(hydroxymethyl)-2-methylpropyl]amino}imidazo[1,2-B]pyridazin-3-yl)benzonitrile

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Chemical information

Composition
Formula: C18H19N5O / Number of atoms: 43 / Formula weight: 321.376 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: K51 / Ideal coordinates details: Corina V3.40
History
Create componentMay 21, 2007
Modify aromatic flagJun 4, 2011
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 10.04N#Cc3ccc(c1cnc2ccc(nn12)NC(C(C)C)CO)cc3
CACTVS 3.341CC(C)[CH](CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C#N
OpenEye OEToolkits 1.5.0CC(C)C(CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C#N

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SMILES CANONICAL

CACTVS 3.341CC(C)[C@@H](CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C#N
OpenEye OEToolkits 1.5.0CC(C)[C@@H](CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C#N

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InChI

InChI 1.03InChI=1S/C18H19N5O/c1-12(2)15(11-24)21-17-7-8-18-20-10-16(23(18)22-17)14-5-3-13(9-19)4-6-14/h3-8,10,12,15,24H,11H2,1-2H3,(H,21,22)/t15-/m1/s1

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InChIKey

InChI 1.03CQZVJEKKNHOFNB-OAHLLOKOSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-(6-{[(1S)-1-(hydroxymethyl)-2-methylpropyl]amino}imidazo[1,2-b]pyridazin-3-yl)benzonitrile
OpenEye OEToolkits 1.5.04-[6-[[(2S)-1-hydroxy-3-methyl-butan-2-yl]amino]imidazo[2,3-f]pyridazin-3-yl]benzonitrile

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PDB entries

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PDB-2pmn:
Crystal structure of PfPK7 in complex with an ATP-site inhibitor

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