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- ChemComp-QR2: 5-[4-chloranyl-3-(trifluoromethyl)phenyl]-3~{H}-1,3,4-oxadiazol-2-one -

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Basic information

EntryDatabase: PDB chemical components / ID: QR2
NameName: 5-[4-chloranyl-3-(trifluoromethyl)phenyl]-3~{H}-1,3,4-oxadiazol-2-one

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Chemical information

Composition
Formula: C9H4ClF3N2O2 / Number of atoms: 21 / Formula weight: 264.588 / Formal charge: 0
Others

6zvl

Type: non-polymer / PDB classification: HETAIN / Three letter code: QR2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ZVL
History
Create componentJul 24, 2020
Initial releaseNov 11, 2020
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / 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 3.385FC(F)(F)c1cc(ccc1Cl)C2=NNC(=O)O2
OpenEye OEToolkits 2.0.7c1cc(c(cc1C2=NNC(=O)O2)C(F)(F)F)Cl

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)c1cc(ccc1Cl)C2=NNC(=O)O2
OpenEye OEToolkits 2.0.7c1cc(c(cc1C2=NNC(=O)O2)C(F)(F)F)Cl

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InChI

InChI 1.03InChI=1S/C9H4ClF3N2O2/c10-6-2-1-4(3-5(6)9(11,12)13)7-14-15-8(16)17-7/h1-3H,(H,15,16)

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InChIKey

InChI 1.03SBBOPUCCCOEMDA-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6zvl:
ARUK3000263 complex with Notum

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