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- ChemComp-IC8: 2-[(6-AMINO-9H-PURIN-9-YL)METHYL]-5-METHYL-3-(2-METHYLPHENYL)QUIN... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: IC8
NameName: 2-[(6-amino-9H-purin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one

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Chemical information

Composition
Formula: C22H19N7O / Number of atoms: 49 / Formula weight: 397.433 / Formal charge: 0
Others

2x38

Type: non-polymer / PDB classification: HETAIN / Three letter code: IC8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2X38
History
Create componentJan 22, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChemicalBook / CompTox / GtoPharmacology / HMDB / Nikkaji / PubChem / PubChem_TPharma / 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 10.04O=C2N(c1ccccc1C)C(=Nc3cccc(c23)C)Cn4c5ncnc(c5nc4)N
CACTVS 3.352Cc1ccccc1N2C(=Nc3cccc(C)c3C2=O)Cn4cnc5c(N)ncnc45
OpenEye OEToolkits 1.6.1Cc1ccccc1N2C(=Nc3cccc(c3C2=O)C)Cn4cnc5c4ncnc5N

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SMILES CANONICAL

CACTVS 3.352Cc1ccccc1N2C(=Nc3cccc(C)c3C2=O)Cn4cnc5c(N)ncnc45
OpenEye OEToolkits 1.6.1Cc1ccccc1N2C(=Nc3cccc(c3C2=O)C)Cn4cnc5c4ncnc5N

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InChI

InChI 1.03InChI=1S/C22H19N7O/c1-13-6-3-4-9-16(13)29-17(27-15-8-5-7-14(2)18(15)22(29)30)10-28-12-26-19-20(23)24-11-25-21(19)28/h3-9,11-12H,10H2,1-2H3,(H2,23,24,25)

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InChIKey

InChI 1.03GNWHRHGTIBRNSM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-[(6-amino-9H-purin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one
OpenEye OEToolkits 1.6.12-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one

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PDB entries

Showing all 1 items

PDB-2x38:
The crystal structure of the murine class IA PI 3-kinase p110delta in complex with IC87114.

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