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- ChemComp-8U9: 4-[[4-[4-chloranyl-3-(trifluoromethyl)phenoxy]-3-cyano-phenyl]sul... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8U9
NameName: 4-[[4-[4-chloranyl-3-(trifluoromethyl)phenoxy]-3-cyano-phenyl]sulfamoyl]benzoic acid

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Chemical information

Composition
Formula: C21H12ClF3N2O5S / Number of atoms: 45 / Formula weight: 496.844 / Formal charge: 0
Others

5yea

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8U9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5YEA
History
Create componentSep 26, 2017
Initial releaseJul 25, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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)c1ccc(cc1)[S](=O)(=O)Nc2ccc(Oc3ccc(Cl)c(c3)C(F)(F)F)c(c2)C#N
OpenEye OEToolkits 2.0.6c1cc(ccc1C(=O)O)S(=O)(=O)Nc2ccc(c(c2)C#N)Oc3ccc(c(c3)C(F)(F)F)Cl

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccc(cc1)[S](=O)(=O)Nc2ccc(Oc3ccc(Cl)c(c3)C(F)(F)F)c(c2)C#N
OpenEye OEToolkits 2.0.6c1cc(ccc1C(=O)O)S(=O)(=O)Nc2ccc(c(c2)C#N)Oc3ccc(c(c3)C(F)(F)F)Cl

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InChI

InChI 1.03InChI=1S/C21H12ClF3N2O5S/c22-18-7-4-15(10-17(18)21(23,24)25)32-19-8-3-14(9-13(19)11-26)27-33(30,31)16-5-1-12(2-6-16)20(28)29/h1-10,27H,(H,28,29)

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InChIKey

InChI 1.03DJDKMQCYTRHYFU-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.64-[[4-[4-chloranyl-3-(trifluoromethyl)phenoxy]-3-cyano-phenyl]sulfamoyl]benzoic acid

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PDB entries

Showing all 1 items

PDB-5yea:
The crystal structure of Lp-PLA2 in complex with a novel inhibitor

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