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- ChemComp-JRJ: 4-[4-[2-[4,5,6,7-tetrakis(bromanyl)benzotriazol-2-yl]ethyl]-1,2,3... -

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Basic information

EntryDatabase: PDB chemical components / ID: JRJ
NameName: 4-[4-[2-[4,5,6,7-tetrakis(bromanyl)benzotriazol-2-yl]ethyl]-1,2,3-triazol-1-yl]butan-1-amine

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Chemical information

Composition
Formula: C14H15Br4N7 / Number of atoms: 40 / Formula weight: 600.932 / Formal charge: 0
Others

4bxb
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: JRJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BXB
History
Create componentJul 10, 2013
Initial releaseJul 30, 2014
Modify descriptorSep 5, 2014
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

ACDLabs 12.01Brc1c(Br)c(Br)c(Br)c2nn(nc12)CCc3nnn(c3)CCCCN
CACTVS 3.385NCCCCn1cc(CCn2nc3c(Br)c(Br)c(Br)c(Br)c3n2)nn1
OpenEye OEToolkits 1.9.2c1c(nnn1CCCCN)CCn2nc3c(n2)c(c(c(c3Br)Br)Br)Br

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SMILES CANONICAL

CACTVS 3.385NCCCCn1cc(CCn2nc3c(Br)c(Br)c(Br)c(Br)c3n2)nn1
OpenEye OEToolkits 1.9.2c1c(nnn1CCCCN)CCn2nc3c(n2)c(c(c(c3Br)Br)Br)Br

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InChI

InChI 1.03InChI=1S/C14H15Br4N7/c15-9-10(16)12(18)14-13(11(9)17)21-25(22-14)6-3-8-7-24(23-20-8)5-2-1-4-19/h7H,1-6,19H2

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InChIKey

InChI 1.03KAIWWTMLTRXFON-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{4-[2-(4,5,6,7-tetrabromo-2H-benzotriazol-2-yl)ethyl]-1H-1,2,3-triazol-1-yl}butan-1-amine
OpenEye OEToolkits 1.9.24-[4-[2-[4,5,6,7-tetrakis(bromanyl)benzotriazol-2-yl]ethyl]-1,2,3-triazol-1-yl]butan-1-amine

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PDB entries

Showing all 2 items

PDB-5cqu:
Monoclinic Complex Structure of Protein Kinase CK2 Catalytic Subunit with a Benzotriazole-Based Inhibitor Generated by click-chemistry

PDB-5cqw:
Tetragonal Complex Structure of Protein Kinase CK2 Catalytic Subunit with a Benzotriazole-Based Inhibitor Generated by click-chemistry

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