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- ChemComp-WQS: 2-[(3S)-5-fluoranyl-2-oxidanylidene-1,3-dihydroindol-3-yl]ethanoi... -

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Basic information

EntryDatabase: PDB chemical components / ID: WQS
NameName: 2-[(3S)-5-fluoranyl-2-oxidanylidene-1,3-dihydroindol-3-yl]ethanoic acid

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Chemical information

Composition
Formula: C10H8FNO3 / Number of atoms: 23 / Formula weight: 209.174 / Formal charge: 0
Others

5fyt

Type: non-polymer / PDB classification: HETAIN / Three letter code: WQS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FYT
History
Create componentMar 9, 2016
Initial releaseMar 23, 2016
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

CACTVS 3.385OC(=O)C[CH]1C(=O)Nc2ccc(F)cc12
OpenEye OEToolkits 1.7.6c1cc2c(cc1F)C(C(=O)N2)CC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)C[C@@H]1C(=O)Nc2ccc(F)cc12
OpenEye OEToolkits 1.7.6c1cc2c(cc1F)[C@@H](C(=O)N2)CC(=O)O

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InChI

InChI 1.03InChI=1S/C10H8FNO3/c11-5-1-2-8-6(3-5)7(4-9(13)14)10(15)12-8/h1-3,7H,4H2,(H,12,15)(H,13,14)/t7-/m0/s1

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InChIKey

InChI 1.03GOJAJUSLXBXIJY-ZETCQYMHSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.62-[(3S)-5-fluoranyl-2-oxidanylidene-1,3-dihydroindol-3-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-5fyt:
Crystal structure of the catalytic domain of human JARID1B in complex with 3D fragment (5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid (N09996a)

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