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- ChemComp-IQ1: 3-(2-TERT-BUTYL-5-(PYRIDIN-4-YL)-1H-IMIDAZOL-4-YL)QUINOLINE -

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Basic information

EntryDatabase: PDB chemical components / ID: IQ1
NameName: 3-(2-tert-butyl-5-(pyridin-4-yl)-1H-imidazol-4-yl)quinoline

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Chemical information

Composition
Formula: C21H20N4 / Number of atoms: 45 / Formula weight: 328.41 / Formal charge: 0
Others

3zxr

Type: non-polymer / PDB classification: HETAIN / Three letter code: IQ1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZXR
History
Create componentAug 15, 2011
Other modificationAug 17, 2011
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / Brenda / PubChem / ZINC / 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 12.01n4c(c1cnc2c(c1)cccc2)c(c3ccncc3)nc4C(C)(C)C
CACTVS 3.385CC(C)(C)c1[nH]c(c2ccncc2)c(n1)c3cnc4ccccc4c3
OpenEye OEToolkits 1.9.2CC(C)(C)c1[nH]c(c(n1)c2cc3ccccc3nc2)c4ccncc4

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)c1[nH]c(c2ccncc2)c(n1)c3cnc4ccccc4c3
OpenEye OEToolkits 1.9.2CC(C)(C)c1[nH]c(c(n1)c2cc3ccccc3nc2)c4ccncc4

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InChI

InChI 1.03InChI=1S/C21H20N4/c1-21(2,3)20-24-18(14-8-10-22-11-9-14)19(25-20)16-12-15-6-4-5-7-17(15)23-13-16/h4-13H,1-3H3,(H,24,25)

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InChIKey

InChI 1.03WOMTUQORZZQBPJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[2-tert-butyl-5-(pyridin-4-yl)-1H-imidazol-4-yl]quinoline
OpenEye OEToolkits 1.9.23-(2-tert-butyl-5-pyridin-4-yl-1H-imidazol-4-yl)quinoline

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PDB entries

Showing all 1 items

PDB-3zxr:
Crystal structure of Mycobacterium Tuberculosis Glutamine Synthetase in complex with tri-substituted imidazole inhibitor (3-(2-tert-butyl- 5-(pyridin-4-yl)-1H-imidazol-4-yl)quinoline) and L-methionine-S- sulfoximine phosphate.

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