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- ChemComp-RX8: 1-[4-amino-2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-1-yl]-2-met... -

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Basic information

EntryDatabase: PDB chemical components / ID: RX8
NameName: 1-[4-amino-2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol
Synonyms: R848; Resiquimod
Commentantivirus*YM

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Chemical information

Composition
Formula: C17H22N4O2 / Number of atoms: 45 / Formula weight: 314.382 / Formal charge: 0
Others

3w3l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RX8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3W3L
History
Create componentJan 22, 2013
Initial releaseApr 3, 2013
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / HMDB / 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

ACDLabs 12.01n3c1ccccc1c2c(nc(n2CC(O)(C)C)COCC)c3N
CACTVS 3.370CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O
OpenEye OEToolkits 1.7.6CCOCc1nc2c(n1CC(C)(C)O)c3ccccc3nc2N

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SMILES CANONICAL

CACTVS 3.370CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O
OpenEye OEToolkits 1.7.6CCOCc1nc2c(n1CC(C)(C)O)c3ccccc3nc2N

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InChI

InChI 1.03InChI=1S/C17H22N4O2/c1-4-23-9-13-20-14-15(21(13)10-17(2,3)22)11-7-5-6-8-12(11)19-16(14)18/h5-8,22H,4,9-10H2,1-3H3,(H2,18,19)

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InChIKey

InChI 1.03BXNMTOQRYBFHNZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 5 items

PDB-3w3l:
Crystal structure of human TLR8 in complex with Resiquimod (R848) crystal form 1

PDB-3w3m:
Crystal structure of human TLR8 in complex with Resiquimod (R848) crystal form 2

PDB-3w3n:
Crystal structure of human TLR8 in complex with Resiquimod (R848) crystal form 3

PDB-5ans:
Potent and selective inhibitors of MTH1 probe its role in cancer cell survival

PDB-5gmh:
Crystal structure of monkey TLR7 in complex with R848

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