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- ChemComp-YK2: [6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoranyl-pyri... -

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Basic information

EntryDatabase: PDB chemical components / ID: YK2
NameName: [6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoranyl-pyrimidin-2-yl]amino]pyridin-3-yl]-(4-ethylpiperazin-1-yl)methanone

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Chemical information

Composition
Formula: C25H27FN8OS / Number of atoms: 63 / Formula weight: 506.598 / Formal charge: 0
Others

7ejv

Type: non-polymer / PDB classification: HETAIN / Three letter code: YK2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7EJV
History
Create componentApr 12, 2021
Initial releaseApr 6, 2022
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 3.385CCN1CCN(CC1)C(=O)c2ccc(Nc3ncc(F)c(n3)c4ccc5nc(sc5c4)N(C)C)nc2
OpenEye OEToolkits 2.0.7CCN1CCN(CC1)C(=O)c2ccc(nc2)Nc3ncc(c(n3)c4ccc5c(c4)sc(n5)N(C)C)F

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SMILES CANONICAL

CACTVS 3.385CCN1CCN(CC1)C(=O)c2ccc(Nc3ncc(F)c(n3)c4ccc5nc(sc5c4)N(C)C)nc2
OpenEye OEToolkits 2.0.7CCN1CCN(CC1)C(=O)c2ccc(nc2)Nc3ncc(c(n3)c4ccc5c(c4)sc(n5)N(C)C)F

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InChI

InChI 1.03InChI=1S/C25H27FN8OS/c1-4-33-9-11-34(12-10-33)23(35)17-6-8-21(27-14-17)30-24-28-15-18(26)22(31-24)16-5-7-19-20(13-16)36-25(29-19)32(2)3/h5-8,13-15H,4,9-12H2,1-3H3,(H,27,28,30,31)

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InChIKey

InChI 1.03AWBAKFAKVVKANT-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7ejv:
The co-crystal structure of DYRK2 with YK-2-69

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