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- ChemComp-QH8: 1-[3-[(4-butylphenyl)sulfonyl-(2-hydroxy-2-oxoethyl)amino]phenyl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: QH8
NameName: 1-[3-[(4-butylphenyl)sulfonyl-(2-hydroxy-2-oxoethyl)amino]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid

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Chemical information

Composition
Formula: C25H27N3O6S / Number of atoms: 62 / Formula weight: 497.563 / Formal charge: 0
Others

6zf5

Type: non-polymer / PDB classification: HETAIN / Three letter code: QH8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ZF5
History
Create componentJun 17, 2020
Initial releaseApr 14, 2021
External linksUniChem / ChemSpider / 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 3.385CCCCc1ccc(cc1)[S](=O)(=O)N(CC(O)=O)c2cccc(c2)n3ncc(C(O)=O)c3C4CC4
OpenEye OEToolkits 2.0.7CCCCc1ccc(cc1)S(=O)(=O)N(CC(=O)O)c2cccc(c2)n3c(c(cn3)C(=O)O)C4CC4

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SMILES CANONICAL

CACTVS 3.385CCCCc1ccc(cc1)[S](=O)(=O)N(CC(O)=O)c2cccc(c2)n3ncc(C(O)=O)c3C4CC4
OpenEye OEToolkits 2.0.7CCCCc1ccc(cc1)S(=O)(=O)N(CC(=O)O)c2cccc(c2)n3c(c(cn3)C(=O)O)C4CC4

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InChI

InChI 1.03InChI=1S/C25H27N3O6S/c1-2-3-5-17-8-12-21(13-9-17)35(33,34)27(16-23(29)30)19-6-4-7-20(14-19)28-24(18-10-11-18)22(15-26-28)25(31)32/h4,6-9,12-15,18H,2-3,5,10-11,16H2,1H3,(H,29,30)(H,31,32)

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InChIKey

InChI 1.03BRCQFIYBTBPQSU-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6zf5:
Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction

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