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- ChemComp-FIH: 5-(4-FLUOROPHENYL)-3-{[(4-METHYLPHENYL)SULFONYL]AMINO}THIOPHENE-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: FIH
NameName: 5-(4-fluorophenyl)-3-{[(4-methylphenyl)sulfonyl]amino}thiophene-2-carboxylic acid
Synonyms: 5-(4-FLUOROPHENYL)-3-(TOSYLAMINO)THIOPHENE-2-CARBOXYLIC ACI

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Chemical information

Composition
Formula: C18H14FNO4S2 / Number of atoms: 40 / Formula weight: 391.436 / Formal charge: 0
Others

2d3z

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FIH / Model coordinates PDB-ID: 2D3Z
History
Create componentOct 6, 2005
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 10.04O=C(O)c2sc(cc2NS(=O)(=O)c1ccc(cc1)C)c3ccc(F)cc3
CACTVS 3.341Cc1ccc(cc1)[S](=O)(=O)Nc2cc(sc2C(O)=O)c3ccc(F)cc3
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)S(=O)(=O)Nc2cc(sc2C(=O)O)c3ccc(cc3)F

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SMILES CANONICAL

CACTVS 3.341Cc1ccc(cc1)[S](=O)(=O)Nc2cc(sc2C(O)=O)c3ccc(F)cc3
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)S(=O)(=O)Nc2cc(sc2C(=O)O)c3ccc(cc3)F

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InChI

InChI 1.03InChI=1S/C18H14FNO4S2/c1-11-2-8-14(9-3-11)26(23,24)20-15-10-16(25-17(15)18(21)22)12-4-6-13(19)7-5-12/h2-10,20H,1H3,(H,21,22)

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InChIKey

InChI 1.03DJPFUQBNQLKCAB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-(4-fluorophenyl)-3-{[(4-methylphenyl)sulfonyl]amino}thiophene-2-carboxylic acid
OpenEye OEToolkits 1.5.05-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-2d3z:
X-ray crystal structure of hepatitis C virus RNA-dependent RNA polymerase in complex with non-nucleoside analogue inhibitor

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