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- ChemComp-3TW: 4-{4-[6-(2-methoxyethoxy)quinolin-2-yl]-1H-1,2,3-triazol-1-yl}phenol -

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Basic information

EntryDatabase: PDB chemical components / ID: 3TW
NameName: 4-{4-[6-(2-methoxyethoxy)quinolin-2-yl]-1H-1,2,3-triazol-1-yl}phenol

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Chemical information

Composition
Formula: C20H18N4O3 / Number of atoms: 45 / Formula weight: 362.382 / Formal charge: 0
Others

4wrb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3TW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WRB
History
Create componentOct 24, 2014
Initial releaseMar 11, 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 12.01n2nn(c1ccc(O)cc1)cc2c3nc4c(cc3)cc(OCCOC)cc4
CACTVS 3.385COCCOc1ccc2nc(ccc2c1)c3cn(nn3)c4ccc(O)cc4
OpenEye OEToolkits 1.9.2COCCOc1ccc2c(c1)ccc(n2)c3cn(nn3)c4ccc(cc4)O

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SMILES CANONICAL

CACTVS 3.385COCCOc1ccc2nc(ccc2c1)c3cn(nn3)c4ccc(O)cc4
OpenEye OEToolkits 1.9.2COCCOc1ccc2c(c1)ccc(n2)c3cn(nn3)c4ccc(cc4)O

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InChI

InChI 1.03InChI=1S/C20H18N4O3/c1-26-10-11-27-17-7-9-18-14(12-17)2-8-19(21-18)20-13-24(23-22-20)15-3-5-16(25)6-4-15/h2-9,12-13,25H,10-11H2,1H3

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InChIKey

InChI 1.03RDMXBXKUWXFIGH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{4-[6-(2-methoxyethoxy)quinolin-2-yl]-1H-1,2,3-triazol-1-yl}phenol
OpenEye OEToolkits 1.9.24-[4-[6-(2-methoxyethoxy)quinolin-2-yl]-1,2,3-triazol-1-yl]phenol

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PDB entries

Showing all 1 items

PDB-4wrb:
Macrophage Migration Inhibitory Factor in complex with a biaryltriazole inhibitor (3b-190)

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