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

Basic information

• Entry: Database: PDB chemical components / ID: WKA
• Name: Name: N-(2,1,3-benzoxadiazol-4-yl)acetamide

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 component	Oct 30, 2020
Initial release	Nov 11, 2020

• External links: UniChem / ChemSpider / Nikkaji / PubChem / PubChem_TPharma / ZINC / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: n2c1c(NC(C)=O)cccc1no2
• CACTVS 3.385: CC(=O)Nc1cccc2nonc12
• OpenEye OEToolkits 2.0.7: CC(=O)Nc1cccc2c1non2

SMILES CANONICAL

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

InChI

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

InChIKey

• InChI 1.03: JJHRQXVBTBBRGJ-UHFFFAOYSA-N

SYSTEMATIC NAME

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

PDB entries

Showing all 3 items

PDB-5ry3:
INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z2027158783

PDB-5sm8:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z2027158783

PDB-7b7x:
Notum-Fragment063