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- ChemComp-8U6: N-[4-[(3-cyano-4-naphthalen-2-yloxy-phenyl)sulfamoyl]phenyl]ethanamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 8U6
NameName: N-[4-[(3-cyano-4-naphthalen-2-yloxy-phenyl)sulfamoyl]phenyl]ethanamide

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Chemical information

Composition
Formula: C25H19N3O4S / Number of atoms: 52 / Formula weight: 457.501 / Formal charge: 0
Others

5ye9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8U6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5YE9
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 3.385CC(=O)Nc1ccc(cc1)[S](=O)(=O)Nc2ccc(Oc3ccc4ccccc4c3)c(c2)C#N
OpenEye OEToolkits 2.0.6CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2ccc(c(c2)C#N)Oc3ccc4ccccc4c3

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SMILES CANONICAL

CACTVS 3.385CC(=O)Nc1ccc(cc1)[S](=O)(=O)Nc2ccc(Oc3ccc4ccccc4c3)c(c2)C#N
OpenEye OEToolkits 2.0.6CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2ccc(c(c2)C#N)Oc3ccc4ccccc4c3

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InChI

InChI 1.03InChI=1S/C25H19N3O4S/c1-17(29)27-21-7-11-24(12-8-21)33(30,31)28-22-9-13-25(20(14-22)16-26)32-23-10-6-18-4-2-3-5-19(18)15-23/h2-15,28H,1H3,(H,27,29)

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InChIKey

InChI 1.03XLRISFAORWYVBT-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-[4-[(3-cyano-4-naphthalen-2-yloxy-phenyl)sulfamoyl]phenyl]ethanamide

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PDB entries

Showing all 1 items

PDB-5ye9:
The crystal structure of Lp-PLA2 in complex with a novel inhibitor

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