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- ChemComp-P6E: N-[4-(3-chloranylphenoxy)-3-sulfamoyl-phenyl]-2-phenyl-ethanamide -

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Basic information

EntryDatabase: PDB chemical components / ID: P6E
NameName: N-[4-(3-chloranylphenoxy)-3-sulfamoyl-phenyl]-2-phenyl-ethanamide

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Chemical information

Composition
Formula: C20H17ClN2O4S / Number of atoms: 45 / Formula weight: 416.878 / Formal charge: 0
Others

8igh
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: P6E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8IGH
History
Create componentMar 4, 2023
Initial releaseOct 18, 2023
External linksUniChem / ChemSpider / 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 3.385N[S](=O)(=O)c1cc(NC(=O)Cc2ccccc2)ccc1Oc3cccc(Cl)c3
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(=O)Nc2ccc(c(c2)S(=O)(=O)N)Oc3cccc(c3)Cl

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)c1cc(NC(=O)Cc2ccccc2)ccc1Oc3cccc(Cl)c3
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(=O)Nc2ccc(c(c2)S(=O)(=O)N)Oc3cccc(c3)Cl

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InChI

InChI 1.06InChI=1S/C20H17ClN2O4S/c21-15-7-4-8-17(12-15)27-18-10-9-16(13-19(18)28(22,25)26)23-20(24)11-14-5-2-1-3-6-14/h1-10,12-13H,11H2,(H,23,24)(H2,22,25,26)

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InChIKey

InChI 1.06CSJYMAFXYMYNCK-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-8jv6:
Cryo-EM structure of the zebrafish P2X4 receptor in complex with BAY-1797

PDB-9bqi:
Cryo-EM structure of BAY-1797 bound to the full-length human P2X4 receptor in the closed state

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