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- ChemComp-QHT: 5-cyclopropyl-1-[3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phen... -

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Basic information

EntryDatabase: PDB chemical components / ID: QHT
NameName: 5-cyclopropyl-1-[3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid

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Chemical information

Composition
Formula: C23H25N3O4S / Number of atoms: 56 / Formula weight: 439.527 / Formal charge: 0
Others

6zf0

Type: non-polymer / PDB classification: HETAIN / Three letter code: QHT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ZF0
History
Create componentJun 17, 2020
Initial releaseApr 14, 2021
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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)Nc2cccc(c2)n3ncc(C(O)=O)c3C4CC4
OpenEye OEToolkits 2.0.7Cc1cc(c(c(c1C)S(=O)(=O)Nc2cccc(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)Nc2cccc(c2)n3ncc(C(O)=O)c3C4CC4
OpenEye OEToolkits 2.0.7Cc1cc(c(c(c1C)S(=O)(=O)Nc2cccc(c2)n3c(c(cn3)C(=O)O)C4CC4)C)C

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InChI

InChI 1.03InChI=1S/C23H25N3O4S/c1-13-10-14(2)16(4)22(15(13)3)31(29,30)25-18-6-5-7-19(11-18)26-21(17-8-9-17)20(12-24-26)23(27)28/h5-7,10-12,17,25H,8-9H2,1-4H3,(H,27,28)

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InChIKey

InChI 1.03YMEVYPWCRCGXAH-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6zf0:
Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction

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