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- ChemComp-T9X: 5-(propan-2-yl)-3-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole -

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Basic information

EntryDatabase: PDB chemical components / ID: T9X
NameName: 5-(propan-2-yl)-3-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole

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Chemical information

Composition
Formula: C9H15N3O / Number of atoms: 28 / Formula weight: 181.235 / Formal charge: 0
Others

7gpm

Type: non-polymer / PDB classification: HETAIN / Three letter code: T9X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GPM
History
Create componentAug 28, 2023
Initial releaseNov 29, 2023
External linksUniChem / ChemSpider / PubChem / 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 12.01CC(C)c1nc(no1)C1NCCC1
CACTVS 3.385CC(C)c1onc(n1)[CH]2CCCN2
OpenEye OEToolkits 2.0.7CC(C)c1nc(no1)C2CCCN2

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SMILES CANONICAL

CACTVS 3.385CC(C)c1onc(n1)[C@@H]2CCCN2
OpenEye OEToolkits 2.0.7CC(C)c1nc(no1)[C@@H]2CCCN2

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InChI

InChI 1.06InChI=1S/C9H15N3O/c1-6(2)9-11-8(12-13-9)7-4-3-5-10-7/h6-7,10H,3-5H2,1-2H3/t7-/m0/s1

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InChIKey

InChI 1.06WKTDGUSTKNDUEI-ZETCQYMHSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-(propan-2-yl)-3-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
OpenEye OEToolkits 2.0.75-propan-2-yl-3-[(2~{S})-pyrrolidin-2-yl]-1,2,4-oxadiazole

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PDB entries

Showing all 1 items

PDB-7gpm:
PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z979742720

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