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- ChemComp-DFQ: (2E)-3-{6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]quinolin-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: DFQ
NameName: (2E)-3-{6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]quinolin-3-yl}-N-methylprop-2-enamide
Synonyms: (E)-3-{6-[(1R)-1-(2,6-dichloro-3-fluoro-phenyl)-ethoxy]-quinolin-3-yl}-n-methyl-acrylamide

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Chemical information

Composition
Formula: C21H17Cl2FN2O2 / Number of atoms: 45 / Formula weight: 419.276 / Formal charge: 0
Others

3a4p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DFQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3A4P
History
Create componentJul 14, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 11.02Clc1ccc(F)c(Cl)c1C(Oc2ccc3ncc(cc3c2)\C=C\C(=O)NC)C
CACTVS 3.352CNC(=O)C=Cc1cnc2ccc(O[CH](C)c3c(Cl)ccc(F)c3Cl)cc2c1
OpenEye OEToolkits 1.7.0CC(c1c(ccc(c1Cl)F)Cl)Oc2ccc3c(c2)cc(cn3)C=CC(=O)NC

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SMILES CANONICAL

CACTVS 3.352CNC(=O)\C=C\c1cnc2ccc(O[C@H](C)c3c(Cl)ccc(F)c3Cl)cc2c1
OpenEye OEToolkits 1.7.0C[C@H](c1c(ccc(c1Cl)F)Cl)Oc2ccc3c(c2)cc(cn3)/C=C/C(=O)NC

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InChI

InChI 1.03InChI=1S/C21H17Cl2FN2O2/c1-12(20-16(22)5-6-17(24)21(20)23)28-15-4-7-18-14(10-15)9-13(11-26-18)3-8-19(27)25-2/h3-12H,1-2H3,(H,25,27)/b8-3+/t12-/m1/s1

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InChIKey

InChI 1.03WADWCVLVMLDBOV-STWLFGJUSA-N

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SYSTEMATIC NAME

ACDLabs 11.02(2E)-3-{6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]quinolin-3-yl}-N-methylprop-2-enamide
OpenEye OEToolkits 1.6.1(E)-3-[6-[(1R)-1-(2,6-dichloro-3-fluoro-phenyl)ethoxy]quinolin-3-yl]-N-methyl-prop-2-enamide

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PDB entries

Showing all 1 items

PDB-3a4p:
human c-MET kinase domain complexed with 6-benzyloxyquinoline inhibitor

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