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- ChemComp-QHW: 5-cyclopropyl-1-[3-[2-hydroxy-2-oxoethyl-(2,3,5,6-tetramethylphen... -

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Basic information

EntryDatabase: PDB chemical components / ID: QHW
NameName: 5-cyclopropyl-1-[3-[2-hydroxy-2-oxoethyl-(2,3,5,6-tetramethylphenyl)sulfonyl-amino]phenyl]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

6zf4

Type: non-polymer / PDB classification: HETAIN / Three letter code: QHW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ZF4
History
Create componentJun 17, 2020
Initial releaseApr 14, 2021
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 3.385Cc1cc(C)c(C)c(c1C)[S](=O)(=O)N(CC(O)=O)c2cccc(c2)n3ncc(C(O)=O)c3C4CC4
OpenEye OEToolkits 2.0.7Cc1cc(c(c(c1C)S(=O)(=O)N(CC(=O)O)c2cccc(c2)n3c(c(cn3)C(=O)O)C4CC4)C)C

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SMILES CANONICAL

CACTVS 3.385Cc1cc(C)c(C)c(c1C)[S](=O)(=O)N(CC(O)=O)c2cccc(c2)n3ncc(C(O)=O)c3C4CC4
OpenEye OEToolkits 2.0.7Cc1cc(c(c(c1C)S(=O)(=O)N(CC(=O)O)c2cccc(c2)n3c(c(cn3)C(=O)O)C4CC4)C)C

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InChI

InChI 1.03InChI=1S/C25H27N3O6S/c1-14-10-15(2)17(4)24(16(14)3)35(33,34)27(13-22(29)30)19-6-5-7-20(11-19)28-23(18-8-9-18)21(12-26-28)25(31)32/h5-7,10-12,18H,8-9,13H2,1-4H3,(H,29,30)(H,31,32)

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InChIKey

InChI 1.03SAPJYRTVXRKYMQ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6zf4:
Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction

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