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- ChemComp-9K3: 1-{4-amino-2-[(ethylamino)methyl]-1H-imidazo[4,5-c]quinolin-1-yl}... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9K3
NameName: 1-{4-amino-2-[(ethylamino)methyl]-1H-imidazo[4,5-c]quinolin-1-yl}-2-methylpropan-2-ol

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Chemical information

Composition
Formula: C17H23N5O / Number of atoms: 46 / Formula weight: 313.397 / Formal charge: 0
Others

5zsg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9K3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ZSG
History
Create componentMay 19, 2018
Initial releaseJan 30, 2019
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChemicalBook / HMDB / Nikkaji / PubChem / PubChem_TPharma / 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 12.01n1c(N)c3c(c2c1cccc2)n(CC(O)(C)C)c(CNCC)n3
CACTVS 3.385CCNCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O
OpenEye OEToolkits 2.0.6CCNCc1nc2c(n1CC(C)(C)O)c3ccccc3nc2N

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SMILES CANONICAL

CACTVS 3.385CCNCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O
OpenEye OEToolkits 2.0.6CCNCc1nc2c(n1CC(C)(C)O)c3ccccc3nc2N

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InChI

InChI 1.03InChI=1S/C17H23N5O/c1-4-19-9-13-21-14-15(22(13)10-17(2,3)23)11-7-5-6-8-12(11)20-16(14)18/h5-8,19,23H,4,9-10H2,1-3H3,(H2,18,20)

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InChIKey

InChI 1.03FHJATBIERQTCTN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{4-amino-2-[(ethylamino)methyl]-1H-imidazo[4,5-c]quinolin-1-yl}-2-methylpropan-2-ol
OpenEye OEToolkits 2.0.61-[4-azanyl-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]-2-methyl-propan-2-ol

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PDB entries

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PDB-5zsg:
Crystal structure of monkey TLR7 in complex with gardiquimod

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