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- ChemComp-ECN: 1-[(2S)-2-[(4-CHLOROBENZYL)OXY]-2-(2,4-DICHLOROPHENYL)ETHYL]-1H-I... -

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Basic information

EntryDatabase: PDB chemical components / ID: ECN
NameName: 1-[(2S)-2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole
Synonyms: S-Econazole

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Chemical information

Composition
Formula: C18H15Cl3N2O / Number of atoms: 39 / Formula weight: 381.684 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: ECN / Ideal coordinates details: Corina
History
Create componentMar 12, 2007
Modify descriptorJun 4, 2011
Modify synonymsJul 23, 2012
Modify aromatic flagJul 23, 2012
Other modificationJul 23, 2012
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ChEBI / DrugBank / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01Clc1ccc(c(Cl)c1)C(OCc2ccc(Cl)cc2)Cn3ccnc3
CACTVS 3.370Clc1ccc(CO[CH](Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1
OpenEye OEToolkits 1.7.6c1cc(ccc1COC(Cn2ccnc2)c3ccc(cc3Cl)Cl)Cl

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SMILES CANONICAL

CACTVS 3.370Clc1ccc(CO[C@H](Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1
OpenEye OEToolkits 1.7.6c1cc(ccc1COC(Cn2ccnc2)c3ccc(cc3Cl)Cl)Cl

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InChI

InChI 1.03InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2/t18-/m1/s1

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InChIKey

InChI 1.03LEZWWPYKPKIXLL-GOSISDBHSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(2S)-2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole
OpenEye OEToolkits 1.7.61-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole

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PDB entries

Showing all 6 items

PDB-2uvn:
Crystal structure of econazole-bound CYP130 from Mycobacterium tuberculosis

PDB-3jus:
Crystal structure of human lanosterol 14alpha-demethylase (CYP51) in complex with econazole

PDB-3ozv:
The Crystal Structure of flavohemoglobin from R. eutrophus in complex with econazole

PDB-4g1b:
X-ray structure of yeast flavohemoglobin in complex with econazole

PDB-8tf3:
Wildtype rabbit TRPV5 into nanodiscs in complex with econazole

PDB-8tf4:
Wildtype rabbit TRPV5 into nanodiscs in the presence of PI(4,5)P2 and econazole

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