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- ChemComp-1NW: 3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazolin-6-yl]ox... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1NW
NameName: 3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazolin-6-yl]oxy}-N-(pyridin-3-yl)-2-(trifluoromethyl)benzamide

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Chemical information

Composition
Formula: C28H16F6N4O3 / Number of atoms: 57 / Formula weight: 570.442 / Formal charge: 0
Others

4jtz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1NW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JTZ
History
Create componentApr 8, 2013
Initial releaseJul 3, 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)c5c(C(=O)Nc1cccnc1)cccc5Oc4ccc2c(C(=O)N=CN2Cc3c(F)cc(F)cc3F)c4
CACTVS 3.370Fc1cc(F)c(CN2C=NC(=O)c3cc(Oc4cccc(C(=O)Nc5cccnc5)c4C(F)(F)F)ccc23)c(F)c1
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)Oc2ccc3c(c2)C(=O)N=CN3Cc4c(cc(cc4F)F)F)C(F)(F)F)C(=O)Nc5cccnc5

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SMILES CANONICAL

CACTVS 3.370Fc1cc(F)c(CN2C=NC(=O)c3cc(Oc4cccc(C(=O)Nc5cccnc5)c4C(F)(F)F)ccc23)c(F)c1
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)Oc2ccc3c(c2)C(=O)N=CN3Cc4c(cc(cc4F)F)F)C(F)(F)F)C(=O)Nc5cccnc5

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InChI

InChI 1.03InChI=1S/C28H16F6N4O3/c29-15-9-21(30)20(22(31)10-15)13-38-14-36-26(39)19-11-17(6-7-23(19)38)41-24-5-1-4-18(25(24)28(32,33)34)27(40)37-16-3-2-8-35-12-16/h1-12,14H,13H2,(H,37,40)

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InChIKey

InChI 1.03CIHFVIXMEBGFHF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazolin-6-yl]oxy}-N-(pyridin-3-yl)-2-(trifluoromethyl)benzamide
OpenEye OEToolkits 1.7.63-[4-oxidanylidene-1-[[2,4,6-tris(fluoranyl)phenyl]methyl]quinazolin-6-yl]oxy-N-pyridin-3-yl-2-(trifluoromethyl)benzamide

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PDB entries

Showing all 1 items

PDB-4jtz:
Crystal structure of hcv ns5b polymerase in complex with compound 4

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