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- ChemComp-AT8: 2-[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]-~{N}-[[3-chloranyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: AT8
NameName: 2-[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]-~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]ethanamine

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Chemical information

Composition
Formula: C24H22Cl3N3 / Number of atoms: 52 / Formula weight: 458.811 / Formal charge: 0
Others

5otp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AT8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OTP
History
Create componentAug 22, 2017
Initial releaseSep 5, 2018
External linksUniChem / ChemSpider / PubChem / 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]c4cc(Cl)c(Cl)cc4n3)cc2Cl
OpenEye OEToolkits 2.0.6CCc1ccccc1c2ccc(cc2Cl)CNCCc3[nH]c4cc(c(cc4n3)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385CCc1ccccc1c2ccc(CNCCc3[nH]c4cc(Cl)c(Cl)cc4n3)cc2Cl
OpenEye OEToolkits 2.0.6CCc1ccccc1c2ccc(cc2Cl)CNCCc3[nH]c4cc(c(cc4n3)Cl)Cl

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InChI

InChI 1.03InChI=1S/C24H22Cl3N3/c1-2-16-5-3-4-6-17(16)18-8-7-15(11-19(18)25)14-28-10-9-24-29-22-12-20(26)21(27)13-23(22)30-24/h3-8,11-13,28H,2,9-10,14H2,1H3,(H,29,30)

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InChIKey

InChI 1.03NBOVOCNPTOULPE-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.62-[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]-~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]ethanamine

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PDB entries

Showing all 1 items

PDB-5otp:
The crystal structure of CK2alpha in complex with an analogue of compound 22

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