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- ChemComp-224: 1-({2-[2-(4-CHLOROPHENYL)ETHYL]-1,3-DIOXOLAN-2-YL}METHYL)-1H-IMIDAZOLE -

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Basic information

EntryDatabase: PDB chemical components / ID: 224
NameName: 1-({2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl}methyl)-1H-imidazole
Synonyms: 2-[2-(4-CHLOROPHENYL)ETHYL]-2-[(1H-IMIDAZOL-1-YL)METHYL]-1,3-DIOXOLANE

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Chemical information

Composition
Formula: C15H17ClN2O2 / Number of atoms: 37 / Formula weight: 292.761 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 224
History
Create componentSep 7, 2006
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04Clc1ccc(cc1)CCC2(OCCO2)Cn3ccnc3
CACTVS 3.341Clc1ccc(CCC2(Cn3ccnc3)OCCO2)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1CCC2(OCCO2)Cn3ccnc3)Cl

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SMILES CANONICAL

CACTVS 3.341Clc1ccc(CCC2(Cn3ccnc3)OCCO2)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1CCC2(OCCO2)Cn3ccnc3)Cl

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InChI

InChI 1.03InChI=1S/C15H17ClN2O2/c16-14-3-1-13(2-4-14)5-6-15(19-9-10-20-15)11-18-8-7-17-12-18/h1-4,7-8,12H,5-6,9-11H2

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InChIKey

InChI 1.03NPIOYRIZNLPLDH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-({2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl}methyl)-1H-imidazole
OpenEye OEToolkits 1.5.01-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole

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PDB entries

Showing all 1 items

PDB-2dy5:
Crystal structure of rat heme oxygenase-1 in complex with heme and 2-[2-(4-chlorophenyl)ethyl]-2-[(1H-imidazol-1-yl)methyl]-1,3-dioxolane

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