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- ChemComp-K2P: 2-(trifluoromethoxy)benzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: K2P
NameName: 2-(trifluoromethoxy)benzoic acid

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Chemical information

Composition
Formula: C8H5F3O3 / Number of atoms: 19 / Formula weight: 206.119 / Formal charge: 0
Others

5qjx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K2P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QJX
History
Create componentOct 25, 2018
Initial releaseDec 19, 2018
External linksUniChem / ChemSpider / 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 12.01c1ccc(c(c1)OC(F)(F)F)C(O)=O
CACTVS 3.385OC(=O)c1ccccc1OC(F)(F)F
OpenEye OEToolkits 2.0.6c1ccc(c(c1)C(=O)O)OC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccccc1OC(F)(F)F
OpenEye OEToolkits 2.0.6c1ccc(c(c1)C(=O)O)OC(F)(F)F

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InChI

InChI 1.03InChI=1S/C8H5F3O3/c9-8(10,11)14-6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)

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InChIKey

InChI 1.03JMYSPFGUBNENSE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(trifluoromethoxy)benzoic acid
OpenEye OEToolkits 2.0.62-(trifluoromethyloxy)benzoic acid

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PDB entries

Showing all 4 items

PDB-5qjx:
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z2856434778

PDB-5qsa:
PanDDA analysis group deposition -- Crystal Structure of human Brachyury G177D variant in complex with Z2856434778

PDB-5rlh:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z2856434778

PDB-6t4s:
3C-like protease from Southampton virus complexed with FMOPL000013a.

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