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- ChemComp-RXE: ~{N}'-[2-(3,4-dichlorophenyl)ethyl]-~{N}-[4-[4,5,6,7-tetrakis(bro... -

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Basic information

EntryDatabase: PDB chemical components / ID: RXE
NameName: ~{N}'-[2-(3,4-dichlorophenyl)ethyl]-~{N}-[4-[4,5,6,7-tetrakis(bromanyl)benzimidazol-1-yl]butyl]butanediamide
Synonyms: KN2

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Chemical information

Composition
Formula: C23H22Br4Cl2N4O2 / Number of atoms: 57 / Formula weight: 776.968 / Formal charge: 0
Others

7at5

Type: non-polymer / PDB classification: HETAIN / Three letter code: RXE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AT5
History
Create componentOct 29, 2020
Modify synonymsMar 1, 2021
Initial releaseAug 4, 2021
External linksUniChem / ChemSpider / ChEMBL / 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 3.385Clc1ccc(CCNC(=O)CCC(=O)NCCCCn2cnc3c(Br)c(Br)c(Br)c(Br)c23)cc1Cl
OpenEye OEToolkits 2.0.7c1cc(c(cc1CCNC(=O)CCC(=O)NCCCCn2cnc3c2c(c(c(c3Br)Br)Br)Br)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1ccc(CCNC(=O)CCC(=O)NCCCCn2cnc3c(Br)c(Br)c(Br)c(Br)c23)cc1Cl
OpenEye OEToolkits 2.0.7c1cc(c(cc1CCNC(=O)CCC(=O)NCCCCn2cnc3c2c(c(c(c3Br)Br)Br)Br)Cl)Cl

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InChI

InChI 1.03InChI=1S/C23H22Br4Cl2N4O2/c24-18-19(25)21(27)23-22(20(18)26)32-12-33(23)10-2-1-8-30-16(34)5-6-17(35)31-9-7-13-3-4-14(28)15(29)11-13/h3-4,11-12H,1-2,5-10H2,(H,30,34)(H,31,35)

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InChIKey

InChI 1.03HHGOOXRIHBVNFX-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-7at5:
Structure of protein kinase ck2 catalytic subunit (csnk2a1 gene product) in complex with the bivalent inhibitor KN2

PDB-7atv:
Structure of protein kinase ck2 catalytic subunit (csnk2a2 gene product) in complex with the bivalent inhibitor KN2

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