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- ChemComp-AOW: [2-[2-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methylamino]ethyl]-3~... -

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Basic information

EntryDatabase: PDB chemical components / ID: AOW
NameName: [2-[2-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methylamino]ethyl]-3~{H}-benzimidazol-4-yl]-oxidanyl-oxidanylidene-azanium

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Chemical information

Composition
Formula: C24H24ClN4O2 / Number of atoms: 55 / Formula weight: 435.926 / Formal charge: 1
Others

5otd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AOW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OTD
History
Create componentAug 22, 2017
Initial releaseFeb 28, 2018
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 3.385CCc1ccccc1c2ccc(CNCCc3[nH]c4c(cccc4[N+](O)=O)n3)cc2Cl
OpenEye OEToolkits 2.0.6CCc1ccccc1c2ccc(cc2Cl)CNCCc3[nH]c4c(n3)cccc4[N+](=O)O

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SMILES CANONICAL

CACTVS 3.385CCc1ccccc1c2ccc(CNCCc3[nH]c4c(cccc4[N+](O)=O)n3)cc2Cl
OpenEye OEToolkits 2.0.6CCc1ccccc1c2ccc(cc2Cl)CNCCc3[nH]c4c(n3)cccc4[N+](=O)O

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InChI

InChI 1.03InChI=1S/C24H24ClN4O2/c1-2-17-6-3-4-7-18(17)19-11-10-16(14-20(19)25)15-26-13-12-23-27-21-8-5-9-22(29(30)31)24(21)28-23/h3-11,14,26H,2,12-13,15H2,1H3,(H,27,28)(H,30,31)/q+1

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InChIKey

InChI 1.03ZWQQIHSRGSCGEI-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6[2-[2-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methylamino]ethyl]-3~{H}-benzimidazol-4-yl]-oxidanyl-oxidanylidene-azanium

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PDB entries

Showing all 1 items

PDB-5otd:
The crystal structure of CK2alpha in complex with compound 25

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