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- ChemComp-AY8: [[3-(3-cyclohexyl-2-oxidanyl-phenyl)phenyl]-bis(fluoranyl)methyl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: AY8
NameName: [[3-(3-cyclohexyl-2-oxidanyl-phenyl)phenyl]-bis(fluoranyl)methyl]phosphonic acid

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Chemical information

Composition
Formula: C19H21F2O4P / Number of atoms: 47 / Formula weight: 382.338 / Formal charge: 0
Others

5ow1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AY8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OW1
History
Create componentAug 30, 2017
Initial releaseNov 22, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

CACTVS 3.385Oc1c(cccc1c2cccc(c2)C(F)(F)[P](O)(O)=O)C3CCCCC3
OpenEye OEToolkits 2.0.6c1cc(cc(c1)C(F)(F)P(=O)(O)O)c2cccc(c2O)C3CCCCC3

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SMILES CANONICAL

CACTVS 3.385Oc1c(cccc1c2cccc(c2)C(F)(F)[P](O)(O)=O)C3CCCCC3
OpenEye OEToolkits 2.0.6c1cc(cc(c1)C(F)(F)P(=O)(O)O)c2cccc(c2O)C3CCCCC3

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InChI

InChI 1.03InChI=1S/C19H21F2O4P/c20-19(21,26(23,24)25)15-9-4-8-14(12-15)17-11-5-10-16(18(17)22)13-6-2-1-3-7-13/h4-5,8-13,22H,1-3,6-7H2,(H2,23,24,25)

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InChIKey

InChI 1.03JUSLBFDSFUTQKT-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6[[3-(3-cyclohexyl-2-oxidanyl-phenyl)phenyl]-bis(fluoranyl)methyl]phosphonic acid

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PDB entries

Showing all 1 items

PDB-5ow1:
X-Ray Characterization of Striatal-Enriched Protein Tyrosine Phosphatase Inhibitors

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