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- ChemComp-WKA: N-(2,1,3-benzoxadiazol-4-yl)acetamide -

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Basic information

EntryDatabase: PDB chemical components / ID: WKA
NameName: N-(2,1,3-benzoxadiazol-4-yl)acetamide

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Chemical information

Composition
Formula: C8H7N3O2 / Number of atoms: 20 / Formula weight: 177.16 / Formal charge: 0
Others

5ry3

Type: non-polymer / PDB classification: HETAIN / Three letter code: WKA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RY3
History
Create componentOct 30, 2020
Initial releaseNov 11, 2020
External linksUniChem / ChemSpider / Nikkaji / PubChem / PubChem_TPharma / 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 12.01n2c1c(NC(C)=O)cccc1no2
CACTVS 3.385CC(=O)Nc1cccc2nonc12
OpenEye OEToolkits 2.0.7CC(=O)Nc1cccc2c1non2

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SMILES CANONICAL

CACTVS 3.385CC(=O)Nc1cccc2nonc12
OpenEye OEToolkits 2.0.7CC(=O)Nc1cccc2c1non2

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InChI

InChI 1.03InChI=1S/C8H7N3O2/c1-5(12)9-6-3-2-4-7-8(6)11-13-10-7/h2-4H,1H3,(H,9,12)

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InChIKey

InChI 1.03JJHRQXVBTBBRGJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(2,1,3-benzoxadiazol-4-yl)acetamide
OpenEye OEToolkits 2.0.7~{N}-(2,1,3-benzoxadiazol-4-yl)ethanamide

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PDB entries

Showing all 4 items

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PDB-5sm8:
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PDB-7b7x:
Notum-Fragment063

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