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- ChemComp-0U0: 3-[2-methyl-6-(pyrazin-2-ylamino)pyrimidin-4-yl]-N-(1H-pyrazol-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0U0
NameName: 3-[2-methyl-6-(pyrazin-2-ylamino)pyrimidin-4-yl]-N-(1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-2-amine

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Chemical information

Composition
Formula: C18H15N11 / Number of atoms: 44 / Formula weight: 385.385 / Formal charge: 0
Others

4fhk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0U0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4FHK
History
Create componentJun 12, 2012
Initial releaseApr 10, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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

ACDLabs 12.01n2c1cccnn1c(c2Nc3nncc3)c5nc(nc(Nc4nccnc4)c5)C
CACTVS 3.370Cc1nc(Nc2cnccn2)cc(n1)c3n4ncccc4nc3Nc5cc[nH]n5
OpenEye OEToolkits 1.7.6Cc1nc(cc(n1)Nc2cnccn2)c3c(nc4n3nccc4)Nc5cc[nH]n5

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SMILES CANONICAL

CACTVS 3.370Cc1nc(Nc2cnccn2)cc(n1)c3n4ncccc4nc3Nc5cc[nH]n5
OpenEye OEToolkits 1.7.6Cc1nc(cc(n1)Nc2cnccn2)c3c(nc4n3nccc4)Nc5cc[nH]n5

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InChI

InChI 1.03InChI=1S/C18H15N11/c1-11-23-12(9-14(24-11)25-15-10-19-7-8-20-15)17-18(26-13-4-6-21-28-13)27-16-3-2-5-22-29(16)17/h2-10H,1H3,(H2,21,26,28)(H,20,23,24,25)

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InChIKey

InChI 1.03ABQRVDGZZXHLLT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[2-methyl-6-(pyrazin-2-ylamino)pyrimidin-4-yl]-N-(1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-2-amine
OpenEye OEToolkits 1.7.63-[2-methyl-6-(pyrazin-2-ylamino)pyrimidin-4-yl]-N-(1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-2-amine

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PDB entries

Showing all 1 items

PDB-4fhk:
Crystal Structure of PI3K-gamma in Complex with Imidazopyridazine 19e

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