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- ChemComp-NEE: 1-[3-(4-chloro-3,5-dimethylphenoxy)benzyl]-1H-imidazole -

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Basic information

EntryDatabase: PDB chemical components / ID: NEE
NameName: 1-[3-(4-chloro-3,5-dimethylphenoxy)benzyl]-1H-imidazole

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Chemical information

Composition
Formula: C18H17ClN2O / Number of atoms: 39 / Formula weight: 312.793 / Formal charge: 0
Others

4h6o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NEE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4H6O
History
Create componentOct 4, 2012
Initial releaseMar 20, 2013
External linksUniChem / ChemSpider / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / 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 12.01Clc3c(cc(Oc1cc(ccc1)Cn2ccnc2)cc3C)C
CACTVS 3.370Cc1cc(Oc2cccc(Cn3ccnc3)c2)cc(C)c1Cl
OpenEye OEToolkits 1.7.6Cc1cc(cc(c1Cl)C)Oc2cccc(c2)Cn3ccnc3

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SMILES CANONICAL

CACTVS 3.370Cc1cc(Oc2cccc(Cn3ccnc3)c2)cc(C)c1Cl
OpenEye OEToolkits 1.7.6Cc1cc(cc(c1Cl)C)Oc2cccc(c2)Cn3ccnc3

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InChI

InChI 1.03InChI=1S/C18H17ClN2O/c1-13-8-17(9-14(2)18(13)19)22-16-5-3-4-15(10-16)11-21-7-6-20-12-21/h3-10,12H,11H2,1-2H3

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InChIKey

InChI 1.03KRDUMXYLMIWMMP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[3-(4-chloro-3,5-dimethylphenoxy)benzyl]-1H-imidazole
OpenEye OEToolkits 1.7.61-[[3-(4-chloranyl-3,5-dimethyl-phenoxy)phenyl]methyl]imidazole

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PDB entries

Showing all 1 items

PDB-4h6o:
Sterol 14-alpha demethylase (CYP51)from Trypanosoma cruzi in complex with the inhibitor NEU321 (1-(3-(4-chloro-3,5-dimethylphenoxy)benzyl)-1H-imidazole

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