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- ChemComp-H7F: [2,7-dimethoxy-9-(piperidin-4-ylmethylsulfanyl)acridin-4-yl]methanol -

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Basic information

EntryDatabase: PDB chemical components / ID: H7F
NameName: [2,7-dimethoxy-9-(piperidin-4-ylmethylsulfanyl)acridin-4-yl]methanol

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Chemical information

Composition
Formula: C22H26N2O3S / Number of atoms: 54 / Formula weight: 398.518 / Formal charge: 0
Others

7dh9

Type: non-polymer / PDB classification: HETAIN / Three letter code: H7F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7DH9
History
Create componentNov 24, 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(CO)cc(OC)cc3c(SCC4CCNCC4)c2c1
OpenEye OEToolkits 2.0.7COc1ccc2c(c1)c(c3cc(cc(c3n2)CO)OC)SCC4CCNCC4

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C22H26N2O3S/c1-26-16-3-4-20-18(10-16)22(28-13-14-5-7-23-8-6-14)19-11-17(27-2)9-15(12-25)21(19)24-20/h3-4,9-11,14,23,25H,5-8,12-13H2,1-2H3

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InChIKey

InChI 1.03BLHUWQJQGSBTQW-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7dh9:
The co-crystal structure of DYRK2 with a small molecule inhibitor 7

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