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- ChemComp-K56: 3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-1,4-di... -

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Basic information

EntryDatabase: PDB chemical components / ID: K56
NameName: 3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-1,4-dihydroquinazolin-2-one

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Chemical information

Composition
Formula: C24H27N5O3 / Number of atoms: 59 / Formula weight: 433.503 / Formal charge: 0
Others

5ety

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K56 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ETY
History
Create componentNov 19, 2015
Initial releaseJun 22, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / 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

CACTVS 3.385COc1cc2ncnc(N3CCC(CC3)CN4Cc5ccccc5NC4=O)c2cc1OC
OpenEye OEToolkits 2.0.4COc1cc2c(cc1OC)ncnc2N3CCC(CC3)CN4Cc5ccccc5NC4=O

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SMILES CANONICAL

CACTVS 3.385COc1cc2ncnc(N3CCC(CC3)CN4Cc5ccccc5NC4=O)c2cc1OC
OpenEye OEToolkits 2.0.4COc1cc2c(cc1OC)ncnc2N3CCC(CC3)CN4Cc5ccccc5NC4=O

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InChI

InChI 1.03InChI=1S/C24H27N5O3/c1-31-21-11-18-20(12-22(21)32-2)25-15-26-23(18)28-9-7-16(8-10-28)13-29-14-17-5-3-4-6-19(17)27-24(29)30/h3-6,11-12,15-16H,7-10,13-14H2,1-2H3,(H,27,30)

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InChIKey

InChI 1.03GWXCGEJJQFHPPA-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.43-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-1,4-dihydroquinazolin-2-one

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PDB entries

Showing all 1 items

PDB-5ety:
Crystal Structure of human Tankyrase-1 bound to K-756

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