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- ChemComp-0KH: (2-{2-[(2,3-dichlorophenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 0KH
NameName: (2-{2-[(2,3-dichlorophenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid

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Chemical information

Composition
Formula: C14H12Cl2NO5P / Number of atoms: 35 / Formula weight: 376.129 / Formal charge: 0
Others

4dhu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0KH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4DHU
History
Create componentFeb 2, 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 12.01Clc2c(NC(=O)COc1ccccc1P(=O)(O)O)cccc2Cl
CACTVS 3.370O[P](O)(=O)c1ccccc1OCC(=O)Nc2cccc(Cl)c2Cl
OpenEye OEToolkits 1.7.6c1ccc(c(c1)OCC(=O)Nc2cccc(c2Cl)Cl)P(=O)(O)O

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SMILES CANONICAL

CACTVS 3.370O[P](O)(=O)c1ccccc1OCC(=O)Nc2cccc(Cl)c2Cl
OpenEye OEToolkits 1.7.6c1ccc(c(c1)OCC(=O)Nc2cccc(c2Cl)Cl)P(=O)(O)O

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InChI

InChI 1.03InChI=1S/C14H12Cl2NO5P/c15-9-4-3-5-10(14(9)16)17-13(18)8-22-11-6-1-2-7-12(11)23(19,20)21/h1-7H,8H2,(H,17,18)(H2,19,20,21)

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InChIKey

InChI 1.03JRORPYPDXOLPLV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2-{2-[(2,3-dichlorophenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid
OpenEye OEToolkits 1.7.6[2-[2-[[2,3-bis(chloranyl)phenyl]amino]-2-oxidanylidene-ethoxy]phenyl]phosphonic acid

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PDB entries

Showing all 1 items

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

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