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- ChemComp-9AB: 8-[4,5,6,7-tetrakis(bromanyl)benzimidazol-1-yl]octanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 9AB
NameName: 8-[4,5,6,7-tetrakis(bromanyl)benzimidazol-1-yl]octanoic acid

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Chemical information

Composition
Formula: C15H16Br4N2O2 / Number of atoms: 39 / Formula weight: 575.916 / Formal charge: 0
Others

5nuy
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9AB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NUY
History
Create componentMay 3, 2017
Other modificationAug 3, 2017
Initial releaseJan 29, 2020
External linksUniChem / ChemSpider / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 3.385OC(=O)CCCCCCCn1cnc2c(Br)c(Br)c(Br)c(Br)c12
OpenEye OEToolkits 2.0.6c1nc2c(n1CCCCCCCC(=O)O)c(c(c(c2Br)Br)Br)Br

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SMILES CANONICAL

CACTVS 3.385OC(=O)CCCCCCCn1cnc2c(Br)c(Br)c(Br)c(Br)c12
OpenEye OEToolkits 2.0.6c1nc2c(n1CCCCCCCC(=O)O)c(c(c(c2Br)Br)Br)Br

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InChI

InChI 1.03InChI=1S/C15H16Br4N2O2/c16-10-11(17)13(19)15-14(12(10)18)20-8-21(15)7-5-3-1-2-4-6-9(22)23/h8H,1-7H2,(H,22,23)

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InChIKey

InChI 1.03OTAXRRBXSSWBKI-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6spx:
Structure of protein kinase CK2 catalytic subunit in complex with the CK2beta-competitive bisubstrate inhibitor ARC1502

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