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- ChemComp-W6Z: 1,1,1-tris(fluoranyl)propane-2,2-diol -

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Basic information

EntryDatabase: PDB chemical components / ID: W6Z
NameName: 1,1,1-tris(fluoranyl)propane-2,2-diol

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Chemical information

Composition
Formula: C3H5F3O2 / Number of atoms: 13 / Formula weight: 130.066 / Formal charge: 0
Others

6zam

Type: non-polymer / PDB classification: HETAIN / Three letter code: W6Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ZAM
History
Create componentJun 6, 2020
Initial releaseJun 9, 2021
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 3.385CC(O)(O)C(F)(F)F
OpenEye OEToolkits 2.0.7CC(C(F)(F)F)(O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C3H5F3O2/c1-2(7,8)3(4,5)6/h7-8H,1H3

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InChIKey

InChI 1.03BQAKXJSYMYZORI-UHFFFAOYSA-N

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PDB entries

Showing all 3 items

PDB-39ai:
Crystal structure of the CFTR inhibitory factor Cif with the R163C mutation labelled with a fluorine probe

PDB-39aj:
Crystal structure of the CFTR inhibitory factor Cif with the H269C mutation labelled with a fluorine probe

PDB-6zam:
Fluorine labeled IPNS S55C in complex with Fe and ACV under anaerobic conditions.

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