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- ChemComp-6RJ: 4-[4-chloranyl-2-(1~{H}-pyrazol-4-yl)phenoxy]-3-cyano-~{N}-(1,3-t... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6RJ
NameName: 4-[4-chloranyl-2-(1~{H}-pyrazol-4-yl)phenoxy]-3-cyano-~{N}-(1,3-thiazol-2-yl)benzenesulfonamide

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Chemical information

Composition
Formula: C19H12ClN5O3S2 / Number of atoms: 42 / Formula weight: 457.913 / Formal charge: 0
Others

5k7k

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6RJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5K7K
History
Create componentJun 3, 2016
Initial releaseJun 7, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 3.385Clc1ccc(Oc2ccc(cc2C#N)[S](=O)(=O)Nc3sccn3)c(c1)c4c[nH]nc4
OpenEye OEToolkits 2.0.5c1cc(c(cc1S(=O)(=O)Nc2nccs2)C#N)Oc3ccc(cc3c4c[nH]nc4)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1ccc(Oc2ccc(cc2C#N)[S](=O)(=O)Nc3sccn3)c(c1)c4c[nH]nc4
OpenEye OEToolkits 2.0.5c1cc(c(cc1S(=O)(=O)Nc2nccs2)C#N)Oc3ccc(cc3c4c[nH]nc4)Cl

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InChI

InChI 1.03InChI=1S/C19H12ClN5O3S2/c20-14-1-3-18(16(8-14)13-10-23-24-11-13)28-17-4-2-15(7-12(17)9-21)30(26,27)25-19-22-5-6-29-19/h1-8,10-11H,(H,22,25)(H,23,24)

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InChIKey

InChI 1.03XPZRWGQUAVWXIG-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.54-[4-chloranyl-2-(1~{H}-pyrazol-4-yl)phenoxy]-3-cyano-~{N}-(1,3-thiazol-2-yl)benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-5k7k:
Design and Optimization of Biaryl Ether Aryl Sulfonamides as Selective Inhibitors of NaV1.7: Discovery of Clinical Candidate PF-05089771

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