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- ChemComp-5U6: 4-[4-[(dimethylamino)methyl]-2,5-dimethoxy-phenyl]-2-methyl-2,7-n... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5U6
NameName: 4-[4-[(dimethylamino)methyl]-2,5-dimethoxy-phenyl]-2-methyl-2,7-naphthyridin-1-one

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Chemical information

Composition
Formula: C20H23N3O3 / Number of atoms: 49 / Formula weight: 353.415 / Formal charge: 0
Others

5f1h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5U6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5F1H
History
Create componentDec 2, 2015
Initial releaseMar 9, 2016
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

CACTVS 3.385COc1cc(c(OC)cc1CN(C)C)C2=CN(C)C(=O)c3cnccc23
OpenEye OEToolkits 2.0.4CN1C=C(c2ccncc2C1=O)c3cc(c(cc3OC)CN(C)C)OC

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SMILES CANONICAL

CACTVS 3.385COc1cc(c(OC)cc1CN(C)C)C2=CN(C)C(=O)c3cnccc23
OpenEye OEToolkits 2.0.4CN1C=C(c2ccncc2C1=O)c3cc(c(cc3OC)CN(C)C)OC

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InChI

InChI 1.03InChI=1S/C20H23N3O3/c1-22(2)11-13-8-19(26-5)15(9-18(13)25-4)17-12-23(3)20(24)16-10-21-7-6-14(16)17/h6-10,12H,11H2,1-5H3

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InChIKey

InChI 1.03BJFSUDWKXGMUKA-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.44-[4-[(dimethylamino)methyl]-2,5-dimethoxy-phenyl]-2-methyl-2,7-naphthyridin-1-one

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PDB entries

Showing all 5 items

PDB-5f1h:
Crystal structure of the BRD9 bromodamian in complex with BI-9564.

PDB-5mq1:
Crystal structure of the BRD7 bromodomain in complex with BI-9564

PDB-6tn8:
Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound BI-9564

PDB-6v1f:
Crystal structure of the bromodomain of human BRD7 bound to BI9564

PDB-6v1l:
Crystal structure of the first bromodomain (BD1) of human BRD4 bound to BI9564

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