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- ChemComp-H99: 4-[bis(fluoranyl)methyl]-2,7-dimethoxy-9-(piperidin-4-ylmethylsul... -

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Basic information

EntryDatabase: PDB chemical components / ID: H99
NameName: 4-[bis(fluoranyl)methyl]-2,7-dimethoxy-9-(piperidin-4-ylmethylsulfanyl)acridine

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Chemical information

Composition
Formula: C22H24F2N2O2S / Number of atoms: 53 / Formula weight: 418.5 / Formal charge: 0
Others

7dhc

Type: non-polymer / PDB classification: HETAIN / Three letter code: H99 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7DHC
History
Create componentDec 1, 2020
Initial releaseNov 17, 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 3.385COc1ccc2nc3c(cc(OC)cc3c(SCC4CCNCC4)c2c1)C(F)F
OpenEye OEToolkits 2.0.7COc1ccc2c(c1)c(c3cc(cc(c3n2)C(F)F)OC)SCC4CCNCC4

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SMILES CANONICAL

CACTVS 3.385COc1ccc2nc3c(cc(OC)cc3c(SCC4CCNCC4)c2c1)C(F)F
OpenEye OEToolkits 2.0.7COc1ccc2c(c1)c(c3cc(cc(c3n2)C(F)F)OC)SCC4CCNCC4

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InChI

InChI 1.03InChI=1S/C22H24F2N2O2S/c1-27-14-3-4-19-16(9-14)21(29-12-13-5-7-25-8-6-13)17-10-15(28-2)11-18(22(23)24)20(17)26-19/h3-4,9-11,13,22,25H,5-8,12H2,1-2H3

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InChIKey

InChI 1.03SGQDLYHYSRLRJV-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7dhc:
The co-crystal structure of DYRK2 with a small molecule inhibitor 10

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