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- ChemComp-Q8N: 6-[(1-methylimidazol-2-yl)sulfanylmethyl]-~{N}4-(3-methylphenyl)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q8N
NameName: 6-[(1-methylimidazol-2-yl)sulfanylmethyl]-~{N}4-(3-methylphenyl)-1,3,5-triazine-2,4-diamine

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Chemical information

Composition
Formula: C15H17N7S / Number of atoms: 40 / Formula weight: 327.407 / Formal charge: 0
Others

8bab

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q8N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BAB
History
Create componentOct 17, 2022
Initial releaseFeb 1, 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 3.385Cn1ccnc1SCc2nc(N)nc(Nc3cccc(C)c3)n2
OpenEye OEToolkits 3.1.0.0Cc1cccc(c1)Nc2nc(nc(n2)N)CSc3nccn3C

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SMILES CANONICAL

CACTVS 3.385Cn1ccnc1SCc2nc(N)nc(Nc3cccc(C)c3)n2
OpenEye OEToolkits 3.1.0.0Cc1cccc(c1)Nc2nc(nc(n2)N)CSc3nccn3C

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InChI

InChI 1.06InChI=1S/C15H17N7S/c1-10-4-3-5-11(8-10)18-14-20-12(19-13(16)21-14)9-23-15-17-6-7-22(15)2/h3-8H,9H2,1-2H3,(H3,16,18,19,20,21)

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InChIKey

InChI 1.06AJMVTEFCEYDLAV-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8bab:
Crystal structure of JAK2 JH2-V617F in complex with CB76

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