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- ChemComp-RNC: [3-(5-hydroxy-1,2,4-oxadiazol-3-yl)azetidin-1-yl][5-(methylamino)... -

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Basic information

EntryDatabase: PDB chemical components / ID: RNC
NameName: [3-(5-hydroxy-1,2,4-oxadiazol-3-yl)azetidin-1-yl][5-(methylamino)pyrazin-2-yl]methanone

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Chemical information

Composition
Formula: C11H12N6O3 / Number of atoms: 32 / Formula weight: 276.251 / Formal charge: 0
Others

5ssc

Type: non-polymer / PDB classification: HETAIN / Three letter code: RNC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SSC
History
Create componentJun 23, 2022
Initial releaseJul 6, 2022
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 12.01CNc1ncc(nc1)C(=O)N1CC(C1)c1nc(O)on1
CACTVS 3.385CNc1cnc(cn1)C(=O)N2CC(C2)c3noc(O)n3
OpenEye OEToolkits 2.0.7CNc1cnc(cn1)C(=O)N2CC(C2)c3nc(on3)O

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SMILES CANONICAL

CACTVS 3.385CNc1cnc(cn1)C(=O)N2CC(C2)c3noc(O)n3
OpenEye OEToolkits 2.0.7CNc1cnc(cn1)C(=O)N2CC(C2)c3nc(on3)O

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InChI

InChI 1.06InChI=1S/C11H12N6O3/c1-12-8-3-13-7(2-14-8)10(18)17-4-6(5-17)9-15-11(19)20-16-9/h2-3,6H,4-5H2,1H3,(H,12,14)(H,15,16,19)

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InChIKey

InChI 1.06YHUMVPIVKSGDRU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[3-(5-hydroxy-1,2,4-oxadiazol-3-yl)azetidin-1-yl][5-(methylamino)pyrazin-2-yl]methanone
OpenEye OEToolkits 2.0.7[5-(methylamino)pyrazin-2-yl]-[3-(5-oxidanyl-1,2,4-oxadiazol-3-yl)azetidin-1-yl]methanone

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PDB entries

Showing all 1 items

PDB-5ssc:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCk500000doQ8X

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