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- ChemComp-CXJ: (2S)-(3,5-difluorophenyl)(hydroxy)acetic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: CXJ
NameName: (2S)-(3,5-difluorophenyl)(hydroxy)acetic acid

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Chemical information

Composition
Formula: C8H6F2O3 / Number of atoms: 19 / Formula weight: 188.128 / Formal charge: 0
Others

6b7i

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CXJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6B7I
History
Create componentOct 5, 2017
Initial releaseOct 10, 2018
External linksUniChem / ChemSpider / Brenda / Nikkaji / 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

ACDLabs 12.01c1c(cc(F)cc1C(C(O)=O)O)F
CACTVS 3.385O[CH](C(O)=O)c1cc(F)cc(F)c1
OpenEye OEToolkits 2.0.6c1c(cc(cc1F)F)C(C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385O[C@H](C(O)=O)c1cc(F)cc(F)c1
OpenEye OEToolkits 2.0.6c1c(cc(cc1F)F)[C@@H](C(=O)O)O

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InChI

InChI 1.03InChI=1S/C8H6F2O3/c9-5-1-4(2-6(10)3-5)7(11)8(12)13/h1-3,7,11H,(H,12,13)/t7-/m0/s1

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InChIKey

InChI 1.03PHMLPPFFMSRWBK-ZETCQYMHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-(3,5-difluorophenyl)(hydroxy)acetic acid
OpenEye OEToolkits 2.0.6(2~{S})-2-[3,5-bis(fluoranyl)phenyl]-2-oxidanyl-ethanoic acid

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PDB entries

Showing all 1 items

PDB-6b7i:
Crystal Structure of Purine Nucleoside Phosphorylase Isoform 2 from Schistosoma mansoni in complex with (2S)-2-(3,5-difluorophenyl)-2-hydroxyacetic acid

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