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- ChemComp-WNK: N-[3-({(4P)-4-[(3M)-1-tert-butyl-3-(3-hydroxyphenyl)-1H-pyrazol-4... -

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Basic information

EntryDatabase: PDB chemical components / ID: WNK
NameName: N-[3-({(4P)-4-[(3M)-1-tert-butyl-3-(3-hydroxyphenyl)-1H-pyrazol-4-yl]pyridin-2-yl}amino)propyl]-4-hydroxybenzene-1-sulfonamide

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Chemical information

Composition
Formula: C27H31N5O4S / Number of atoms: 68 / Formula weight: 521.631 / Formal charge: 0
Others

8enj

Type: non-polymer / PDB classification: HETAIN / Three letter code: WNK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8ENJ
History
Create componentOct 3, 2022
Initial releaseOct 18, 2023
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

ACDLabs 12.01CC(C)(C)n1cc(c(n1)c1cc(O)ccc1)c1ccnc(NCCCNS(=O)(=O)c2ccc(O)cc2)c1
CACTVS 3.385CC(C)(C)n1cc(c2ccnc(NCCCN[S](=O)(=O)c3ccc(O)cc3)c2)c(n1)c4cccc(O)c4
OpenEye OEToolkits 2.0.7CC(C)(C)n1cc(c(n1)c2cccc(c2)O)c3ccnc(c3)NCCCNS(=O)(=O)c4ccc(cc4)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)n1cc(c2ccnc(NCCCN[S](=O)(=O)c3ccc(O)cc3)c2)c(n1)c4cccc(O)c4
OpenEye OEToolkits 2.0.7CC(C)(C)n1cc(c(n1)c2cccc(c2)O)c3ccnc(c3)NCCCNS(=O)(=O)c4ccc(cc4)O

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InChI

InChI 1.06InChI=1S/C27H31N5O4S/c1-27(2,3)32-18-24(26(31-32)20-6-4-7-22(34)16-20)19-12-15-29-25(17-19)28-13-5-14-30-37(35,36)23-10-8-21(33)9-11-23/h4,6-12,15-18,30,33-34H,5,13-14H2,1-3H3,(H,28,29)

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InChIKey

InChI 1.06DXOOEWGOXWQIJI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[3-({(4P)-4-[(3M)-1-tert-butyl-3-(3-hydroxyphenyl)-1H-pyrazol-4-yl]pyridin-2-yl}amino)propyl]-4-hydroxybenzene-1-sulfonamide
OpenEye OEToolkits 2.0.7~{N}-[3-[[4-[1-~{tert}-butyl-3-(3-hydroxyphenyl)pyrazol-4-yl]pyridin-2-yl]amino]propyl]-4-oxidanyl-benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-8enj:
Design, synthesis, biological evaluation, and X-ray crystallography of diarylpyrazole derivatives possessing terminal arylsulfonamide moieties as anti-proliferative agents targeting c-Jun N-terminal kinase (JNK)

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