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- ChemComp-1MB: 1-(2,4-difluorobenzyl)-6-{[3-(trifluoromethyl)pyridin-2-yl]oxy}qu... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1MB
NameName: 1-(2,4-difluorobenzyl)-6-{[3-(trifluoromethyl)pyridin-2-yl]oxy}quinazolin-4(1H)-one

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Chemical information

Composition
Formula: C21H12F5N3O2 / Number of atoms: 43 / Formula weight: 433.331 / Formal charge: 0
Others

4jju

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1MB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JJU
History
Create componentMar 26, 2013
Initial releaseJun 12, 2013
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 12.01FC(F)(F)c4cccnc4Oc3ccc1c(C(=O)N=CN1Cc2ccc(F)cc2F)c3
CACTVS 3.370Fc1ccc(CN2C=NC(=O)c3cc(Oc4ncccc4C(F)(F)F)ccc23)c(F)c1
OpenEye OEToolkits 1.7.6c1cc(c(nc1)Oc2ccc3c(c2)C(=O)N=CN3Cc4ccc(cc4F)F)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.370Fc1ccc(CN2C=NC(=O)c3cc(Oc4ncccc4C(F)(F)F)ccc23)c(F)c1
OpenEye OEToolkits 1.7.6c1cc(c(nc1)Oc2ccc3c(c2)C(=O)N=CN3Cc4ccc(cc4F)F)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C21H12F5N3O2/c22-13-4-3-12(17(23)8-13)10-29-11-28-19(30)15-9-14(5-6-18(15)29)31-20-16(21(24,25)26)2-1-7-27-20/h1-9,11H,10H2

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InChIKey

InChI 1.03SWXDHFLZCMRYEP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(2,4-difluorobenzyl)-6-{[3-(trifluoromethyl)pyridin-2-yl]oxy}quinazolin-4(1H)-one
OpenEye OEToolkits 1.7.61-[[2,4-bis(fluoranyl)phenyl]methyl]-6-[3-(trifluoromethyl)pyridin-2-yl]oxy-quinazolin-4-one

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PDB entries

Showing all 1 items

PDB-4jju:
Crystal structure of HCV NS5B polymerase in complex with COMPOUND 29

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