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- ChemComp-QE2: 5-fluoranyl-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)ben... -

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Basic information

EntryDatabase: PDB chemical components / ID: QE2
NameName: 5-fluoranyl-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoic acid

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Chemical information

Composition
Formula: C17H16FNO4S / Number of atoms: 40 / Formula weight: 349.377 / Formal charge: 0
Others

6zbq

Type: non-polymer / PDB classification: HETAIN / Three letter code: QE2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ZBQ
History
Create componentJun 9, 2020
Initial releaseJun 23, 2021
External linksUniChem / ChemSpider / PubChem / 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)c1cc(F)ccc1N[S](=O)(=O)c2ccc3CCCCc3c2
OpenEye OEToolkits 2.0.7c1cc(c(cc1F)C(=O)O)NS(=O)(=O)c2ccc3c(c2)CCCC3

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1cc(F)ccc1N[S](=O)(=O)c2ccc3CCCCc3c2
OpenEye OEToolkits 2.0.7c1cc(c(cc1F)C(=O)O)NS(=O)(=O)c2ccc3c(c2)CCCC3

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InChI

InChI 1.03InChI=1S/C17H16FNO4S/c18-13-6-8-16(15(10-13)17(20)21)19-24(22,23)14-7-5-11-3-1-2-4-12(11)9-14/h5-10,19H,1-4H2,(H,20,21)

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InChIKey

InChI 1.03AUXOWHLXYGQIFM-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6zbq:
Small-molecule inhibitors of the PDZ domain of Dishevelled proteins interrupt Wnt signalling

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