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- ChemComp-KI7: 3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-7-[(4-fluorosulfonyloxyp... -

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Basic information

EntryDatabase: PDB chemical components / ID: KI7
NameName: 3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine

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Chemical information

Composition
Formula: C22H20F2N4O7S2 / Number of atoms: 57 / Formula weight: 554.544 / Formal charge: 0
Others

8q6h

Type: non-polymer / PDB classification: HETAIN / Three letter code: KI7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8Q6H
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(cc1O[S](F)(=O)=O)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)OS(=O)(=O)F)OC)NCc4ccc(cc4)OS(=O)(=O)F

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1O[S](F)(=O)=O)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)OS(=O)(=O)F)OC)NCc4ccc(cc4)OS(=O)(=O)F

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InChI

InChI 1.06InChI=1S/C22H20F2N4O7S2/c1-13-10-20(25-12-15-4-7-17(8-5-15)34-36(23,29)30)28-22(26-13)21(14(2)27-28)16-6-9-18(33-3)19(11-16)35-37(24,31)32/h4-11,25H,12H2,1-3H3

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InChIKey

InChI 1.06QRZXRBNRQIPFIW-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8q6h:
HUMAN PI4KIIIB IN COMPLEX WITH COVALENTLY BOUND INHIBITOR (COMPOUND 11)

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