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- ChemComp-QGZ: 5-cyclopropyl-1-[3-(phenylsulfonylamino)phenyl]pyrazole-4-carboxy... -

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Basic information

EntryDatabase: PDB chemical components / ID: QGZ
NameName: 5-cyclopropyl-1-[3-(phenylsulfonylamino)phenyl]pyrazole-4-carboxylic acid

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Chemical information

Composition
Formula: C19H17N3O4S / Number of atoms: 44 / Formula weight: 383.421 / Formal charge: 0
Others

6zey

Type: non-polymer / PDB classification: HETAIN / Three letter code: QGZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ZEY
History
Create componentJun 17, 2020
Initial releaseApr 14, 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)c1cnn(c2cccc(N[S](=O)(=O)c3ccccc3)c2)c1C4CC4
OpenEye OEToolkits 2.0.7c1ccc(cc1)S(=O)(=O)Nc2cccc(c2)n3c(c(cn3)C(=O)O)C4CC4

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1cnn(c2cccc(N[S](=O)(=O)c3ccccc3)c2)c1C4CC4
OpenEye OEToolkits 2.0.7c1ccc(cc1)S(=O)(=O)Nc2cccc(c2)n3c(c(cn3)C(=O)O)C4CC4

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InChI

InChI 1.03InChI=1S/C19H17N3O4S/c23-19(24)17-12-20-22(18(17)13-9-10-13)15-6-4-5-14(11-15)21-27(25,26)16-7-2-1-3-8-16/h1-8,11-13,21H,9-10H2,(H,23,24)

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InChIKey

InChI 1.03IDKJYWWTGIDTLE-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6zey:
Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction

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