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- ChemComp-Y07: [2-(2-{[2-chloro-5-(trifluoromethyl)phenyl]amino}-2-oxoethoxy)phe... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y07
NameName: [2-(2-{[2-chloro-5-(trifluoromethyl)phenyl]amino}-2-oxoethoxy)phenyl]phosphonic acid

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Chemical information

Composition
Formula: C15H12ClF3NO5P / Number of atoms: 38 / Formula weight: 409.681 / Formal charge: 0
Others

4dhp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Y07 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4DHP
History
Create componentFeb 1, 2012
Initial releaseJul 31, 2013
External linksUniChem / ChemSpider / PubChem / 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 12.01Clc2ccc(cc2NC(=O)COc1ccccc1P(=O)(O)O)C(F)(F)F
CACTVS 3.370O[P](O)(=O)c1ccccc1OCC(=O)Nc2cc(ccc2Cl)C(F)(F)F
OpenEye OEToolkits 1.7.6c1ccc(c(c1)OCC(=O)Nc2cc(ccc2Cl)C(F)(F)F)P(=O)(O)O

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SMILES CANONICAL

CACTVS 3.370O[P](O)(=O)c1ccccc1OCC(=O)Nc2cc(ccc2Cl)C(F)(F)F
OpenEye OEToolkits 1.7.6c1ccc(c(c1)OCC(=O)Nc2cc(ccc2Cl)C(F)(F)F)P(=O)(O)O

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InChI

InChI 1.03InChI=1S/C15H12ClF3NO5P/c16-10-6-5-9(15(17,18)19)7-11(10)20-14(21)8-25-12-3-1-2-4-13(12)26(22,23)24/h1-7H,8H2,(H,20,21)(H2,22,23,24)

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InChIKey

InChI 1.03JQGAEOCOPMLHLZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[2-(2-{[2-chloro-5-(trifluoromethyl)phenyl]amino}-2-oxoethoxy)phenyl]phosphonic acid
OpenEye OEToolkits 1.7.6[2-[2-[[2-chloranyl-5-(trifluoromethyl)phenyl]amino]-2-oxidanylidene-ethoxy]phenyl]phosphonic acid

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PDB entries

Showing all 1 items

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

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