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- ChemComp-039: 2-((9H-PURIN-6-YLTHIO)METHYL)-5-CHLORO-3-(2-METHOXYPHENYL)QUINAZO... -

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Basic information

EntryDatabase: PDB chemical components / ID: 039
NameName: 2-((9H-purin-6-ylthio)methyl)-5-chloro-3-(2-methoxyphenyl)quinazolin-4(3H)-one
Synonyms: PIK-39

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Chemical information

Composition
Formula: C21H15ClN6O2S / Number of atoms: 46 / Formula weight: 450.901 / Formal charge: 0
Others

2chw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 39 / Model coordinates PDB-ID: 2CHW
History
Create componentMar 16, 2006
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 10.04Clc2cccc3N=C(N(c1ccccc1OC)C(=O)c23)CSc5ncnc4c5ncn4
CACTVS 3.341COc1ccccc1N2C(=O)c3c(Cl)cccc3N=C2CSc4ncnc5[nH]cnc45
OpenEye OEToolkits 1.5.0COc1ccccc1N2C(=Nc3cccc(c3C2=O)Cl)CSc4c5c([nH]cn5)ncn4

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SMILES CANONICAL

CACTVS 3.341COc1ccccc1N2C(=O)c3c(Cl)cccc3N=C2CSc4ncnc5[nH]cnc45
OpenEye OEToolkits 1.5.0COc1ccccc1N2C(=Nc3cccc(c3C2=O)Cl)CSc4c5c([nH]cn5)ncn4

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InChI

InChI 1.03InChI=1S/C21H15ClN6O2S/c1-30-15-8-3-2-7-14(15)28-16(27-13-6-4-5-12(22)17(13)21(28)29)9-31-20-18-19(24-10-23-18)25-11-26-20/h2-8,10-11H,9H2,1H3,(H,23,24,25,26)

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InChIKey

InChI 1.03UMMYTDJYDSTEMB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-chloro-3-(2-methoxyphenyl)-2-[(9H-purin-6-ylsulfanyl)methyl]quinazolin-4(3H)-one
OpenEye OEToolkits 1.5.05-chloro-3-(2-methoxyphenyl)-2-(9H-purin-6-ylsulfanylmethyl)quinazolin-4-one

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PDB entries

Showing all 2 items

PDB-2chw:
A pharmacological map of the PI3-K family defines a role for p110 alpha in signaling: The structure of complex of phosphoinositide 3- kinase gamma with inhibitor PIK-39

PDB-2wxf:
The crystal structure of the murine class IA PI 3-kinase p110delta in complex with PIK-39.

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