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- ChemComp-6CY: 5-{4-[3-(4-acetylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl}-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6CY
NameName: 5-{4-[3-(4-acetylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl}-2-methoxypyridine-3-carbonitrile

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Chemical information

Composition
Formula: C28H24N6O3 / Number of atoms: 61 / Formula weight: 492.529 / Formal charge: 0
Others

5is5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6CY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5IS5
History
Create componentMar 15, 2016
Initial releaseAug 10, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01C5N(C(=O)C)CCN(C(=O)c1cc(ccc1)c2ncnc4c2cc(c3cc(c(OC)nc3)C#N)cc4)C5
CACTVS 3.385COc1ncc(cc1C#N)c2ccc3ncnc(c4cccc(c4)C(=O)N5CCN(CC5)C(C)=O)c3c2
OpenEye OEToolkits 2.0.4CC(=O)N1CCN(CC1)C(=O)c2cccc(c2)c3c4cc(ccc4ncn3)c5cc(c(nc5)OC)C#N

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SMILES CANONICAL

CACTVS 3.385COc1ncc(cc1C#N)c2ccc3ncnc(c4cccc(c4)C(=O)N5CCN(CC5)C(C)=O)c3c2
OpenEye OEToolkits 2.0.4CC(=O)N1CCN(CC1)C(=O)c2cccc(c2)c3c4cc(ccc4ncn3)c5cc(c(nc5)OC)C#N

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InChI

InChI 1.03InChI=1S/C28H24N6O3/c1-18(35)33-8-10-34(11-9-33)28(36)21-5-3-4-20(12-21)26-24-14-19(6-7-25(24)31-17-32-26)23-13-22(15-29)27(37-2)30-16-23/h3-7,12-14,16-17H,8-11H2,1-2H3

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InChIKey

InChI 1.03QYTXJLQBSYAMGR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-{4-[3-(4-acetylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl}-2-methoxypyridine-3-carbonitrile
OpenEye OEToolkits 2.0.45-[4-[3-(4-ethanoylpiperazin-1-yl)carbonylphenyl]quinazolin-6-yl]-2-methoxy-pyridine-3-carbonitrile

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PDB entries

Showing all 2 items

PDB-5is5:
Discovery and Pharmacological Characterization of Novel Quinazoline-based PI3K delta-selective Inhibitors

PDB-5itd:
Crystal structure of PI3K alpha with PI3K delta inhibitor

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