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- ChemComp-V3U: 4-bromanyl-1-(2-methoxyethyl)pyridin-2-one -

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Basic information

EntryDatabase: PDB chemical components / ID: V3U
NameName: 4-bromanyl-1-(2-methoxyethyl)pyridin-2-one

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Chemical information

Composition
Formula: C8H10BrNO2 / Number of atoms: 22 / Formula weight: 232.074 / Formal charge: 0
Others

7qzy

Type: non-polymer / PDB classification: HETAIN / Three letter code: V3U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7QZY
History
Create componentFeb 21, 2023
Initial releaseMar 22, 2023
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 3.385COCCN1C=CC(=CC1=O)Br
OpenEye OEToolkits 2.0.7COCCN1C=CC(=CC1=O)Br

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SMILES CANONICAL

CACTVS 3.385COCCN1C=CC(=CC1=O)Br
OpenEye OEToolkits 2.0.7COCCN1C=CC(=CC1=O)Br

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InChI

InChI 1.06InChI=1S/C8H10BrNO2/c1-12-5-4-10-3-2-7(9)6-8(10)11/h2-3,6H,4-5H2,1H3

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InChIKey

InChI 1.06DIGIWFMOFFHOCA-UHFFFAOYSA-N

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PDB entries

Showing all 3 items

PDB-7h53:
Group deposition for crystallographic fragment screening of Coxsackievirus A16 (G-10) 2A protease -- Crystal structure of Coxsackievirus A16 (G-10) 2A protease in complex with NCL-00024387 (A71EV2A-x1255)

PDB-7qzy:
ATAD2 in complex with FragLite29

PDB-9esl:
CDK2-cyclin A in complex with FragLite 29

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