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- ChemComp-X89: 1-[(2R)-2-[(2,4-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: X89
NameName: 1-[(2R)-2-[(2,4-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole

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Chemical information

Composition
Formula: C18H14Cl4N2O / Number of atoms: 39 / Formula weight: 416.129 / Formal charge: 0
Others

3ozu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: X89 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3OZU
History
Create componentSep 29, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEBI / Nikkaji / PubChem / PubChem_TPharma / Rhea / 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)cc2Cl)Cn3ccnc3
CACTVS 3.370Clc1ccc(CO[CH](Cn2ccnc2)c3ccc(Cl)cc3Cl)c(Cl)c1
OpenEye OEToolkits 1.7.0c1cc(c(cc1Cl)Cl)COC(Cn2ccnc2)c3ccc(cc3Cl)Cl

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SMILES CANONICAL

CACTVS 3.370Clc1ccc(CO[C@@H](Cn2ccnc2)c3ccc(Cl)cc3Cl)c(Cl)c1
OpenEye OEToolkits 1.7.0c1cc(c(cc1Cl)Cl)CO[C@@H](Cn2ccnc2)c3ccc(cc3Cl)Cl

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InChI

InChI 1.03InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2/t18-/m0/s1

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InChIKey

InChI 1.03BYBLEWFAAKGYCD-SFHVURJKSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(2R)-2-[(2,4-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole
OpenEye OEToolkits 1.7.01-[(2R)-2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole

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PDB entries

Showing all 1 items

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

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