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- ChemComp-B7F: 2,2,3,3,4,4,4-heptafluorobutan-1-ol -

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Basic information

EntryDatabase: PDB chemical components / ID: B7F
NameName: 2,2,3,3,4,4,4-heptafluorobutan-1-ol

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Chemical information

Composition
Formula: C4H3F7O / Number of atoms: 15 / Formula weight: 200.055 / Formal charge: 0
Others

6xt2

Type: non-polymer / PDB classification: HETAIN / Three letter code: B7F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6XT2
History
Create componentJul 20, 2020
Initial releaseAug 5, 2020
External linksUniChem / ChemSpider / Brenda / ChEMBL / ChemicalBook / CompTox / Nikkaji / PubChem / PubChem_TPharma / 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 12.01FC(F)(F)C(F)(F)C(F)(F)CO
CACTVS 3.385OCC(F)(F)C(F)(F)C(F)(F)F
OpenEye OEToolkits 2.0.7C(C(C(C(F)(F)F)(F)F)(F)F)O

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SMILES CANONICAL

CACTVS 3.385OCC(F)(F)C(F)(F)C(F)(F)F
OpenEye OEToolkits 2.0.7C(C(C(C(F)(F)F)(F)F)(F)F)O

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InChI

InChI 1.03InChI=1S/C4H3F7O/c5-2(6,1-12)3(7,8)4(9,10)11/h12H,1H2

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InChIKey

InChI 1.03WXJFKAZDSQLPBX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012,2,3,3,4,4,4-heptafluorobutan-1-ol
OpenEye OEToolkits 2.0.72,2,3,3,4,4,4-heptakis(fluoranyl)butan-1-ol

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PDB entries

Showing all 1 items

PDB-6xt2:
EQADH-NADH-HEPTAFLUOROBUTANOL, P21

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