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- ChemComp-ABJ: 3-[4-AMINO-1-(1-METHYLETHYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL]PHENOL -

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Basic information

EntryDatabase: PDB chemical components / ID: ABJ
NameName: 3-[4-amino-1-(1-methylethyl)-1H-pyrazolo[3,4-D]pyrimidin-3-yl]phenol

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Chemical information

Composition
Formula: C14H15N5O / Number of atoms: 35 / Formula weight: 269.302 / Formal charge: 0
Others

2v4l

Type: non-polymer / Three letter code: ABJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2V4L
History
Create componentSep 25, 2008
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 10.04n1c(c2c(nc1)n(nc2c3cccc(O)c3)C(C)C)N
CACTVS 3.341CC(C)n1nc(c2cccc(O)c2)c3c(N)ncnc13
OpenEye OEToolkits 1.5.0CC(C)n1c2c(c(n1)c3cccc(c3)O)c(ncn2)N

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SMILES CANONICAL

CACTVS 3.341CC(C)n1nc(c2cccc(O)c2)c3c(N)ncnc13
OpenEye OEToolkits 1.5.0CC(C)n1c2c(c(n1)c3cccc(c3)O)c(ncn2)N

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InChI

InChI 1.03InChI=1S/C14H15N5O/c1-8(2)19-14-11(13(15)16-7-17-14)12(18-19)9-4-3-5-10(20)6-9/h3-8,20H,1-2H3,(H2,15,16,17)

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InChIKey

InChI 1.03MWYBBCLGEHZSCP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-[4-amino-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]phenol
OpenEye OEToolkits 1.5.03-(4-amino-1-propan-2-yl-pyrazolo[4,5-e]pyrimidin-3-yl)phenol

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PDB entries

Showing all 2 items

PDB-2v4l:
complex of human phosphoinositide 3-kinase catalytic subunit gamma (p110 gamma) with PIK-284

PDB-3en7:
Targeted polypharmacology: crystal structure of the c-Src kinase domain in complex with S1, a multitargeted kinase inhibitor

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