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- ChemComp-9NO: 3,3-difluoro-2,2-dihydroxy-3-phenylpropanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 9NO
NameName: 3,3-difluoro-2,2-dihydroxy-3-phenylpropanoic acid

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Chemical information

Composition
Formula: C9H8F2O4 / Number of atoms: 23 / Formula weight: 218.154 / Formal charge: 0
Others

6a01

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9NO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6A01
History
Create componentJun 11, 2018
Initial releaseJun 19, 2019
External linksUniChem / ChemSpider / PubChem / 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 12.01O=C(O)C(C(c1ccccc1)(F)F)(O)O
CACTVS 3.385OC(=O)C(O)(O)C(F)(F)c1ccccc1
OpenEye OEToolkits 2.0.6c1ccc(cc1)C(C(C(=O)O)(O)O)(F)F

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SMILES CANONICAL

CACTVS 3.385OC(=O)C(O)(O)C(F)(F)c1ccccc1
OpenEye OEToolkits 2.0.6c1ccc(cc1)C(C(C(=O)O)(O)O)(F)F

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InChI

InChI 1.03InChI=1S/C9H8F2O4/c10-8(11,9(14,15)7(12)13)6-4-2-1-3-5-6/h1-5,14-15H,(H,12,13)

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InChIKey

InChI 1.03KXZATYZRTLHUGB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013,3-difluoro-2,2-dihydroxy-3-phenylpropanoic acid
OpenEye OEToolkits 2.0.63,3-bis(fluoranyl)-2,2-bis(oxidanyl)-3-phenyl-propanoic acid

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PDB entries

Showing all 1 items

PDB-6a01:
The crystal structure of Mandelate oxidase Y128F with 3,3-difluoro-2,2-dihydroxy-3-phenylpropionic acid

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