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- ChemComp-1AJ: 6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl(1H-imidazol-1-yl)methanone -

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Basic information

EntryDatabase: PDB chemical components / ID: 1AJ
NameName: 6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl(1H-imidazol-1-yl)methanone

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Chemical information

Composition
Formula: C11H11N3OS / Number of atoms: 27 / Formula weight: 233.29 / Formal charge: 0
Others

4hxk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1AJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4HXK
History
Create componentNov 15, 2012
Initial releaseApr 3, 2013
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 12.01O=C(N2CCc1sccc1C2)n3ccnc3
CACTVS 3.370O=C(N1CCc2sccc2C1)n3ccnc3
OpenEye OEToolkits 1.7.6c1csc2c1CN(CC2)C(=O)n3ccnc3

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SMILES CANONICAL

CACTVS 3.370O=C(N1CCc2sccc2C1)n3ccnc3
OpenEye OEToolkits 1.7.6c1csc2c1CN(CC2)C(=O)n3ccnc3

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InChI

InChI 1.03InChI=1S/C11H11N3OS/c15-11(14-5-3-12-8-14)13-4-1-10-9(7-13)2-6-16-10/h2-3,5-6,8H,1,4,7H2

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InChIKey

InChI 1.03APSNVRPXZYEUPY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl(1H-imidazol-1-yl)methanone
OpenEye OEToolkits 1.7.66,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl(imidazol-1-yl)methanone

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PDB entries

Showing all 1 items

PDB-4hxk:
Brd4 Bromodomain 1 complex with 6,7-DIHYDROTHIENO[3,2-C]PYRIDIN-5(4H)-YL(1H-IMIDAZOL-1-YL)METHANONE inhibitor

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