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- ChemComp-BFM: 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: BFM
NameName: 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoic acid

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Chemical information

Composition
Formula: C4H2F6O3 / Number of atoms: 15 / Formula weight: 212.047 / Formal charge: 0
Others

4fp1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BFM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4FP1
History
Create componentJun 23, 2012
Initial releaseJun 26, 2013
External linksUniChem / ChemSpider / Brenda / ChemicalBook / CompTox / Nikkaji / PubChem / PubChem_TPharma / 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 12.01FC(F)(F)C(O)(C(=O)O)C(F)(F)F
CACTVS 3.370OC(=O)C(O)(C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 1.7.6C(=O)(C(C(F)(F)F)(C(F)(F)F)O)O

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SMILES CANONICAL

CACTVS 3.370OC(=O)C(O)(C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 1.7.6C(=O)(C(C(F)(F)F)(C(F)(F)F)O)O

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InChI

InChI 1.03InChI=1S/C4H2F6O3/c5-3(6,7)2(13,1(11)12)4(8,9)10/h13H,(H,11,12)

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InChIKey

InChI 1.03CMQUGOHGJUTDGZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoic acid
OpenEye OEToolkits 1.7.63,3,3-tris(fluoranyl)-2-oxidanyl-2-(trifluoromethyl)propanoic acid

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PDB entries

Showing all 1 items

PDB-4fp1:
P. putida mandelate racemase co-crystallized with 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl) propionic acid

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