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- ChemComp-BWW: 4-[[3-(5-fluoranyl-2-oxidanyl-phenyl)phenyl]sulfonylamino]-2-oxid... -

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Basic information

EntryDatabase: PDB chemical components / ID: BWW
NameName: 4-[[3-(5-fluoranyl-2-oxidanyl-phenyl)phenyl]sulfonylamino]-2-oxidanyl-benzoic acid

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Chemical information

Composition
Formula: C19H14FNO6S / Number of atoms: 42 / Formula weight: 403.381 / Formal charge: 0
Others

6etj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BWW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ETJ
History
Create componentOct 27, 2017
Initial releaseNov 7, 2018
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

CACTVS 3.385OC(=O)c1ccc(N[S](=O)(=O)c2cccc(c2)c3cc(F)ccc3O)cc1O
OpenEye OEToolkits 2.0.6c1cc(cc(c1)S(=O)(=O)Nc2ccc(c(c2)O)C(=O)O)c3cc(ccc3O)F

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccc(N[S](=O)(=O)c2cccc(c2)c3cc(F)ccc3O)cc1O
OpenEye OEToolkits 2.0.6c1cc(cc(c1)S(=O)(=O)Nc2ccc(c(c2)O)C(=O)O)c3cc(ccc3O)F

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InChI

InChI 1.03InChI=1S/C19H14FNO6S/c20-12-4-7-17(22)16(9-12)11-2-1-3-14(8-11)28(26,27)21-13-5-6-15(19(24)25)18(23)10-13/h1-10,21-23H,(H,24,25)

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InChIKey

InChI 1.03DDVUKRHRMBDQTD-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.64-[[3-(5-fluoranyl-2-oxidanyl-phenyl)phenyl]sulfonylamino]-2-oxidanyl-benzoic acid

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PDB entries

Showing all 1 items

PDB-6etj:
HUMAN PFKFB3 IN COMPLEX WITH KAN0438241

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