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- ChemComp-HB2: 1-(4-amino-2-butyl-1H-imidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-ol -

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Basic information

EntryDatabase: PDB chemical components / ID: HB2
NameName: 1-(4-amino-2-butyl-1H-imidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-ol

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Chemical information

Composition
Formula: C18H24N4O / Number of atoms: 47 / Formula weight: 312.409 / Formal charge: 0
Others

4r6a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HB2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4R6A
History
Create componentAug 27, 2014
Initial releaseAug 26, 2015
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 12.01n3c1ccccc1c2c(nc(n2CC(O)(C)C)CCCC)c3N
CACTVS 3.385CCCCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O
OpenEye OEToolkits 1.7.6CCCCc1nc2c(n1CC(C)(C)O)c3ccccc3nc2N

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SMILES CANONICAL

CACTVS 3.385CCCCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O
OpenEye OEToolkits 1.7.6CCCCc1nc2c(n1CC(C)(C)O)c3ccccc3nc2N

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InChI

InChI 1.03InChI=1S/C18H24N4O/c1-4-5-10-14-21-15-16(22(14)11-18(2,3)23)12-8-6-7-9-13(12)20-17(15)19/h6-9,23H,4-5,10-11H2,1-3H3,(H2,19,20)

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InChIKey

InChI 1.03GITVQUOQRHRGQQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(4-amino-2-butyl-1H-imidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-ol
OpenEye OEToolkits 1.7.61-(4-azanyl-2-butyl-imidazo[4,5-c]quinolin-1-yl)-2-methyl-propan-2-ol

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PDB entries

Showing all 1 items

PDB-4r6a:
Crystal structure of human TLR8 in complex with Hybrid-2

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