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- ChemComp-0KB: [2-(2-oxo-2-{[3-(trifluoromethyl)phenyl]amino}ethoxy)phenyl]phosp... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0KB
NameName: [2-(2-oxo-2-{[3-(trifluoromethyl)phenyl]amino}ethoxy)phenyl]phosphonic acid

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Chemical information

Composition
Formula: C15H13F3NO5P / Number of atoms: 38 / Formula weight: 375.236 / Formal charge: 0
Others

4dhm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0KB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4DHM
History
Create componentJan 31, 2012
Initial releaseJul 31, 2013
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 12.01FC(F)(F)c1cc(ccc1)NC(=O)COc2ccccc2P(=O)(O)O
CACTVS 3.370O[P](O)(=O)c1ccccc1OCC(=O)Nc2cccc(c2)C(F)(F)F
OpenEye OEToolkits 1.7.6c1ccc(c(c1)OCC(=O)Nc2cccc(c2)C(F)(F)F)P(=O)(O)O

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SMILES CANONICAL

CACTVS 3.370O[P](O)(=O)c1ccccc1OCC(=O)Nc2cccc(c2)C(F)(F)F
OpenEye OEToolkits 1.7.6c1ccc(c(c1)OCC(=O)Nc2cccc(c2)C(F)(F)F)P(=O)(O)O

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InChI

InChI 1.03InChI=1S/C15H13F3NO5P/c16-15(17,18)10-4-3-5-11(8-10)19-14(20)9-24-12-6-1-2-7-13(12)25(21,22)23/h1-8H,9H2,(H,19,20)(H2,21,22,23)

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InChIKey

InChI 1.03DQWLOEBUOMVYPR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[2-(2-oxo-2-{[3-(trifluoromethyl)phenyl]amino}ethoxy)phenyl]phosphonic acid
OpenEye OEToolkits 1.7.6[2-[2-oxidanylidene-2-[[3-(trifluoromethyl)phenyl]amino]ethoxy]phenyl]phosphonic acid

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PDB entries

Showing all 1 items

PDB-4dhm:
Small-molecule inhibitors of 14-3-3 protein-protein interactions from virtual screening

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