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- ChemComp-KIH: 3-(3,4-dimethoxyphenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino... -

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Basic information

EntryDatabase: PDB chemical components / ID: KIH
NameName: 3-(3,4-dimethoxyphenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine

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Chemical information

Composition
Formula: C23H23FN4O5S / Number of atoms: 57 / Formula weight: 486.516 / Formal charge: 0
Others

8q6g

Type: non-polymer / PDB classification: HETAIN / Three letter code: KIH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8Q6G
History
Create componentAug 14, 2023
Initial releaseDec 13, 2023
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 3.385COc1ccc(cc1OC)c2c(C)nn3c(NCc4ccc(O[S](F)(=O)=O)cc4)cc(C)nc23
OpenEye OEToolkits 2.0.7Cc1cc(n2c(n1)c(c(n2)C)c3ccc(c(c3)OC)OC)NCc4ccc(cc4)OS(=O)(=O)F

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1OC)c2c(C)nn3c(NCc4ccc(O[S](F)(=O)=O)cc4)cc(C)nc23
OpenEye OEToolkits 2.0.7Cc1cc(n2c(n1)c(c(n2)C)c3ccc(c(c3)OC)OC)NCc4ccc(cc4)OS(=O)(=O)F

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InChI

InChI 1.06InChI=1S/C23H23FN4O5S/c1-14-11-21(25-13-16-5-8-18(9-6-16)33-34(24,29)30)28-23(26-14)22(15(2)27-28)17-7-10-19(31-3)20(12-17)32-4/h5-12,25H,13H2,1-4H3

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InChIKey

InChI 1.06OZQLERCMHNNAPP-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8q6g:
HUMAN PI4KIIIB IN COMPLEX WITH COVALENTLY BOUND INHIBITOR (COMPOUND 8)

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