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- ChemComp-IQ7: 2-(2-(4-CHLOROPHENYL)-1H-IMIDAZOL-5-YL)-N,1-BIS(2-METHOXYETHYL)-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: IQ7
NameName: 2-(2-(4-chlorophenyl)-1H-imidazol-5-yl)-N,1-bis(2-methoxyethyl)-1H-benzo[D]imidazole-5-carboxamide

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Chemical information

Composition
Formula: C23H24ClN5O3 / Number of atoms: 56 / Formula weight: 453.921 / Formal charge: 0
Others

5ar5

Type: non-polymer / PDB classification: HETAIN / Three letter code: IQ7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AR5
History
Create componentSep 24, 2015
Initial releaseOct 21, 2015
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

CACTVS 3.385COCCNC(=O)c1ccc2n(CCOC)c(nc2c1)c3[nH]c(nc3)c4ccc(Cl)cc4
OpenEye OEToolkits 1.7.6COCCNC(=O)c1ccc2c(c1)nc(n2CCOC)c3cnc([nH]3)c4ccc(cc4)Cl

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SMILES CANONICAL

CACTVS 3.385COCCNC(=O)c1ccc2n(CCOC)c(nc2c1)c3[nH]c(nc3)c4ccc(Cl)cc4
OpenEye OEToolkits 1.7.6COCCNC(=O)c1ccc2c(c1)nc(n2CCOC)c3cnc([nH]3)c4ccc(cc4)Cl

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InChI

InChI 1.03InChI=1S/C23H24ClN5O3/c1-31-11-9-25-23(30)16-5-8-20-18(13-16)28-22(29(20)10-12-32-2)19-14-26-21(27-19)15-3-6-17(24)7-4-15/h3-8,13-14H,9-12H2,1-2H3,(H,25,30)(H,26,27)

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InChIKey

InChI 1.03GALXSGLZQVWBNV-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.62-[2-(4-chlorophenyl)-1H-imidazol-5-yl]-N,1-bis(2-methoxyethyl)benzimidazole-5-carboxamide

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PDB entries

Showing all 1 items

PDB-5ar5:
RIP2 Kinase Catalytic Domain (1 - 310) complex with Benzimidazole

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