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- ChemComp-M4D: 5-(4-azanylbutyl)-3-pentyl-quinolin-2-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: M4D
NameName: 5-(4-azanylbutyl)-3-pentyl-quinolin-2-amine

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Chemical information

Composition
Formula: C18H27N3 / Number of atoms: 48 / Formula weight: 285.427 / Formal charge: 0
Others

5awc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: M4D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AWC
History
Create componentJul 7, 2015
Initial releaseJul 20, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / 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 3.385CCCCCc1cc2c(CCCCN)cccc2nc1N
OpenEye OEToolkits 1.9.2CCCCCc1cc2c(cccc2nc1N)CCCCN

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SMILES CANONICAL

CACTVS 3.385CCCCCc1cc2c(CCCCN)cccc2nc1N
OpenEye OEToolkits 1.9.2CCCCCc1cc2c(cccc2nc1N)CCCCN

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InChI

InChI 1.03InChI=1S/C18H27N3/c1-2-3-4-9-15-13-16-14(8-5-6-12-19)10-7-11-17(16)21-18(15)20/h7,10-11,13H,2-6,8-9,12,19H2,1H3,(H2,20,21)

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InChIKey

InChI 1.03GHXJTPWIBLPAON-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.9.25-(4-azanylbutyl)-3-pentyl-quinolin-2-amine

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PDB entries

Showing all 1 items

PDB-5awc:
Crystal structure of human TLR8 in complex with MB-564

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