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- ChemComp-8XS: 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8XS
NameName: 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid

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Chemical information

Composition
Formula: C23H16FNO4 / Number of atoms: 45 / Formula weight: 389.376 / Formal charge: 0
Others

5pzm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8XS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5PZM
History
Create componentMar 17, 2017
Initial releaseMay 10, 2017
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / 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 12.01c1c(C(O)=O)cccc1c4ccc2c(c(c(o2)c3ccc(cc3)F)C(=O)NC)c4
CACTVS 3.385CNC(=O)c1c(oc2ccc(cc12)c3cccc(c3)C(O)=O)c4ccc(F)cc4
OpenEye OEToolkits 2.0.6CNC(=O)c1c2cc(ccc2oc1c3ccc(cc3)F)c4cccc(c4)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1c(oc2ccc(cc12)c3cccc(c3)C(O)=O)c4ccc(F)cc4
OpenEye OEToolkits 2.0.6CNC(=O)c1c2cc(ccc2oc1c3ccc(cc3)F)c4cccc(c4)C(=O)O

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InChI

InChI 1.03InChI=1S/C23H16FNO4/c1-25-22(26)20-18-12-15(14-3-2-4-16(11-14)23(27)28)7-10-19(18)29-21(20)13-5-8-17(24)9-6-13/h2-12H,1H3,(H,25,26)(H,27,28)

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InChIKey

InChI 1.03UACLAKWHWHENCA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
OpenEye OEToolkits 2.0.63-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid

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PDB entries

Showing all 1 items

PDB-5pzm:
CRYSTAL STRUCTURE OF THE HEPATITIS C VIRUS NS5B RNA-DEPENDENT RNA POLYMERASE IN COMPLEX WITH 3-[2-(4-FLUOROPHENYL)-3-(METHYLCARBAMOYL)-1-BENZOFURAN-5-YL]BENZOIC ACID

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