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- ChemComp-ZZO: 2-{[4-amino-3-(3-fluoro-4-hydroxyphenyl)-1H-pyrazolo[3,4-d]pyrimi... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZZO
NameName: 2-{[4-amino-3-(3-fluoro-4-hydroxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one

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Chemical information

Composition
Formula: C28H22FN7O2 / Number of atoms: 60 / Formula weight: 507.518 / Formal charge: 0
Others

2wxh

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZZO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WXH
History
Create componentNov 9, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04Fc6c(O)ccc(c2nn(c1ncnc(c12)N)CC4=Nc5cccc(c5C(=O)N4c3ccccc3C)C)c6
CACTVS 3.352Cc1ccccc1N2C(=Nc3cccc(C)c3C2=O)Cn4nc(c5ccc(O)c(F)c5)c6c(N)ncnc46
OpenEye OEToolkits 1.6.1Cc1ccccc1N2C(=Nc3cccc(c3C2=O)C)Cn4c5c(c(n4)c6ccc(c(c6)F)O)c(ncn5)N

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SMILES CANONICAL

CACTVS 3.352Cc1ccccc1N2C(=Nc3cccc(C)c3C2=O)Cn4nc(c5ccc(O)c(F)c5)c6c(N)ncnc46
OpenEye OEToolkits 1.6.1Cc1ccccc1N2C(=Nc3cccc(c3C2=O)C)Cn4c5c(c(n4)c6ccc(c(c6)F)O)c(ncn5)N

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InChI

InChI 1.03InChI=1S/C28H22FN7O2/c1-15-6-3-4-9-20(15)36-22(33-19-8-5-7-16(2)23(19)28(36)38)13-35-27-24(26(30)31-14-32-27)25(34-35)17-10-11-21(37)18(29)12-17/h3-12,14,37H,13H2,1-2H3,(H2,30,31,32)

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InChIKey

InChI 1.03TYLTZPAGUBOPCU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-{[4-amino-3-(3-fluoro-4-hydroxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one
OpenEye OEToolkits 1.6.12-[[4-amino-3-(3-fluoro-4-hydroxy-phenyl)pyrazolo[4,5-e]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one

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PDB entries

Showing all 1 items

PDB-2wxh:
The crystal structure of the murine class IA PI 3-kinase p110delta in complex with SW14.

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