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- ChemComp-IDQ: 1-[[4-(aminomethyl)phenyl]methyl]-2-butyl-imidazo[4,5-c]quinolin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: IDQ
NameName: 1-[[4-(aminomethyl)phenyl]methyl]-2-butyl-imidazo[4,5-c]quinolin-4-amine

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Chemical information

Composition
Formula: C22H25N5 / Number of atoms: 52 / Formula weight: 359.467 / Formal charge: 0
Others

5awd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IDQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AWD
History
Create componentJul 7, 2015
Initial releaseSep 23, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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

CACTVS 3.385CCCCc1nc2c(N)nc3ccccc3c2n1Cc4ccc(CN)cc4
OpenEye OEToolkits 1.9.2CCCCc1nc2c(n1Cc3ccc(cc3)CN)c4ccccc4nc2N

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SMILES CANONICAL

CACTVS 3.385CCCCc1nc2c(N)nc3ccccc3c2n1Cc4ccc(CN)cc4
OpenEye OEToolkits 1.9.2CCCCc1nc2c(n1Cc3ccc(cc3)CN)c4ccccc4nc2N

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InChI

InChI 1.03InChI=1S/C22H25N5/c1-2-3-8-19-26-20-21(17-6-4-5-7-18(17)25-22(20)24)27(19)14-16-11-9-15(13-23)10-12-16/h4-7,9-12H,2-3,8,13-14,23H2,1H3,(H2,24,25)

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InChIKey

InChI 1.03SDSKFWHQCNBICO-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.9.21-[[4-(aminomethyl)phenyl]methyl]-2-butyl-imidazo[4,5-c]quinolin-4-amine

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PDB entries

Showing all 6 items

PDB-5awd:
Crystal structure of human TLR8 in complex with N1-4-aminomethylbenzyl (IMDQ)

PDB-5zsa:
Crystal structure of monkey TLR7 in complex with IMDQ and UUUUUU

PDB-5zsb:
Crystal structure of monkey TLR7 in complex with IMDQ and AAUUAA

PDB-5zsc:
Crystal structure of monkey TLR7 in complex with IMDQ and CCUUCC

PDB-5zsd:
Crystal structure of monkey TLR7 in complex with IMDQ and GGUUGG

PDB-5zse:
Crystal structure of monkey TLR7 in complex with IMDQ and GGUCCC

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