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- ChemComp-QXO: 2-(6-fluoranylindol-1-yl)ethanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: QXO
NameName: 2-(6-fluoranylindol-1-yl)ethanoic acid / Synonyms: 2-(6-fluoro-1H-indol-1-yl)acetic acid

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Chemical information

Composition
Formula: C10H8FNO2 / Number of atoms: 22 / Formula weight: 193.174 / Formal charge: 0
Others

8bjl

Type: non-polymer / PDB classification: HETAIN / Three letter code: QXO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BJL
History
Create componentNov 16, 2022
Modify formulaMay 15, 2023
Initial releaseNov 15, 2023
External linksUniChem / ChemSpider / CompTox / PubChem / SureChEMBL / 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

CACTVS 3.385OC(=O)Cn1ccc2ccc(F)cc12
OpenEye OEToolkits 2.0.7c1cc(cc2c1ccn2CC(=O)O)F

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SMILES CANONICAL

CACTVS 3.385OC(=O)Cn1ccc2ccc(F)cc12
OpenEye OEToolkits 2.0.7c1cc(cc2c1ccn2CC(=O)O)F

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InChI

InChI 1.06InChI=1S/C10H8FNO2/c11-8-2-1-7-3-4-12(6-10(13)14)9(7)5-8/h1-5H,6H2,(H,13,14)

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InChIKey

InChI 1.06UVPVRQIYZWPBEJ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8bjl:
Human Aldose Reductase in Complex with a Ligand with a Fluoro-Indol-Acetic-Acid Structure (Schl44172)

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