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- ChemComp-S59: Ilginatinib -

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Basic information

EntryDatabase: PDB chemical components / ID: S59
NameName: Ilginatinib
Synonyms: ~{N}6-[(1~{S})-1-(4-fluorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)-~{N}2-pyrazin-2-yl-pyridine-2,6-diamine

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Chemical information

Composition
Formula: C21H20FN7 / Number of atoms: 49 / Formula weight: 389.429 / Formal charge: 0
Others

8bx9

Type: non-polymer / PDB classification: HETAIN / Three letter code: S59 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BX9
History
Create componentDec 13, 2022
Initial releaseDec 20, 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 3.385C[CH](Nc1cc(cc(Nc2cnccn2)n1)c3cnn(C)c3)c4ccc(F)cc4
OpenEye OEToolkits 3.1.0.0CC(c1ccc(cc1)F)Nc2cc(cc(n2)Nc3cnccn3)c4cnn(c4)C

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SMILES CANONICAL

CACTVS 3.385C[C@H](Nc1cc(cc(Nc2cnccn2)n1)c3cnn(C)c3)c4ccc(F)cc4
OpenEye OEToolkits 3.1.0.0C[C@@H](c1ccc(cc1)F)Nc2cc(cc(n2)Nc3cnccn3)c4cnn(c4)C

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InChI

InChI 1.06InChI=1S/C21H20FN7/c1-14(15-3-5-18(22)6-4-15)26-19-9-16(17-11-25-29(2)13-17)10-20(27-19)28-21-12-23-7-8-24-21/h3-14H,1-2H3,(H2,24,26,27,28)/t14-/m0/s1

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InChIKey

InChI 1.06UQTPDWDAYHAZNT-AWEZNQCLSA-N

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PDB entries

Showing all 1 items

PDB-8bx9:
Crystal structure of JAK2 JH1 in complex with ilginatinib

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