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- ChemComp-DLN: 3-{[4-amino-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]et... -

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Basic information

EntryDatabase: PDB chemical components / ID: DLN
NameName: 3-{[4-amino-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl}phenol

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Chemical information

Composition
Formula: C16H15N5O / Number of atoms: 37 / Formula weight: 293.323 / Formal charge: 0
Others

2wxn

Type: non-polymer / PDB classification: HETAIN / Three letter code: DLN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WXN
History
Create componentNov 9, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / 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

ACDLabs 10.04n1c(c3c(nc1)n(nc3C#Cc2cccc(O)c2)C(C)C)N
CACTVS 3.352CC(C)n1nc(C#Cc2cccc(O)c2)c3c(N)ncnc13
OpenEye OEToolkits 1.6.1CC(C)n1c2c(c(n1)C#Cc3cccc(c3)O)c(ncn2)N

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SMILES CANONICAL

CACTVS 3.352CC(C)n1nc(C#Cc2cccc(O)c2)c3c(N)ncnc13
OpenEye OEToolkits 1.6.1CC(C)n1c2c(c(n1)C#Cc3cccc(c3)O)c(ncn2)N

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InChI

InChI 1.03InChI=1S/C16H15N5O/c1-10(2)21-16-14(15(17)18-9-19-16)13(20-21)7-6-11-4-3-5-12(22)8-11/h3-5,8-10,22H,1-2H3,(H2,17,18,19)

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InChIKey

InChI 1.03HFGDXJQGICLTIE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-{[4-amino-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl}phenol
OpenEye OEToolkits 1.6.13-[2-(4-amino-1-propan-2-yl-pyrazolo[4,5-e]pyrimidin-3-yl)ethynyl]phenol

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PDB entries

Showing all 1 items

PDB-2wxn:
The crystal structure of the murine class IA PI 3-kinase p110delta in complex with DL07.

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