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- ChemComp-D4Y: (3S)-5-fluoro-3-hydroxy-1,3-dihydro-2H-indol-2-one -

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Basic information

EntryDatabase: PDB chemical components / ID: D4Y
NameName: (3S)-5-fluoro-3-hydroxy-1,3-dihydro-2H-indol-2-one

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Chemical information

Composition
Formula: C8H6FNO2 / Number of atoms: 18 / Formula weight: 167.137 / Formal charge: 0
Others

6axa

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D4Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6AXA
History
Create componentOct 18, 2017
Initial releaseSep 12, 2018
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 12.01c12C(C(=O)Nc1ccc(c2)F)O
CACTVS 3.385O[CH]1C(=O)Nc2ccc(F)cc12
OpenEye OEToolkits 2.0.6c1cc2c(cc1F)C(C(=O)N2)O

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SMILES CANONICAL

CACTVS 3.385O[C@@H]1C(=O)Nc2ccc(F)cc12
OpenEye OEToolkits 2.0.6c1cc2c(cc1F)[C@@H](C(=O)N2)O

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InChI

InChI 1.03InChI=1S/C8H6FNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3,7,11H,(H,10,12)/t7-/m0/s1

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InChIKey

InChI 1.03XYDTZHMQTYEJQN-ZETCQYMHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S)-5-fluoro-3-hydroxy-1,3-dihydro-2H-indol-2-one
OpenEye OEToolkits 2.0.6(3~{S})-5-fluoranyl-3-oxidanyl-1,3-dihydroindol-2-one

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PDB entries

Showing all 1 items

PDB-6axa:
Crystal Structure of Purine Nucleoside Phosphorylase Isoform 2 from Schistosoma mansoni in complex with (3S)-5-fluoro-3-hydroxy-1,3-dihydroindol-2-one

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