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- ChemComp-H7U: 2-methoxy-9-(piperidin-4-ylmethylsulfanyl)-7-propan-2-yloxy-acridine -

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Basic information

EntryDatabase: PDB chemical components / ID: H7U
NameName: 2-methoxy-9-(piperidin-4-ylmethylsulfanyl)-7-propan-2-yloxy-acridine

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Chemical information

Composition
Formula: C23H28N2O2S / Number of atoms: 56 / Formula weight: 396.546 / Formal charge: 0
Others

7dho

Type: non-polymer / PDB classification: HETAIN / Three letter code: H7U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7DHO
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 3.385COc1ccc2nc3ccc(OC(C)C)cc3c(SCC4CCNCC4)c2c1
OpenEye OEToolkits 2.0.7CC(C)Oc1ccc2c(c1)c(c3cc(ccc3n2)OC)SCC4CCNCC4

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SMILES CANONICAL

CACTVS 3.385COc1ccc2nc3ccc(OC(C)C)cc3c(SCC4CCNCC4)c2c1
OpenEye OEToolkits 2.0.7CC(C)Oc1ccc2c(c1)c(c3cc(ccc3n2)OC)SCC4CCNCC4

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InChI

InChI 1.03InChI=1S/C23H28N2O2S/c1-15(2)27-18-5-7-22-20(13-18)23(28-14-16-8-10-24-11-9-16)19-12-17(26-3)4-6-21(19)25-22/h4-7,12-13,15-16,24H,8-11,14H2,1-3H3

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InChIKey

InChI 1.03WSFKEKRERBERDM-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7dho:
The co-crystal structure of DYRK2 with a small molecule inhibitor 14

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