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- ChemComp-XTI: 6-[(6M)-6-(1-methyl-1H-imidazol-5-yl)-2,3-dihydro-4H-1,4-thiazin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: XTI
NameName: 6-[(6M)-6-(1-methyl-1H-imidazol-5-yl)-2,3-dihydro-4H-1,4-thiazin-4-yl]-9H-purine
Synonyms: Aplithianine A

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Chemical information

Composition
Formula: C13H13N7S / Number of atoms: 34 / Formula weight: 299.354 / Formal charge: 0
Others

8fe2

Type: non-polymer / PDB classification: HETAIN / Three letter code: XTI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8FE2
History
Create componentDec 7, 2022
Initial releaseOct 18, 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

ACDLabs 12.01Cn1cncc1C1=CN(CCS1)c1ncnc2[NH]cnc12
CACTVS 3.385Cn1cncc1C2=CN(CCS2)c3ncnc4[nH]cnc34
OpenEye OEToolkits 2.0.7Cn1cncc1C2=CN(CCS2)c3c4c([nH]cn4)ncn3

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SMILES CANONICAL

CACTVS 3.385Cn1cncc1C2=CN(CCS2)c3ncnc4[nH]cnc34
OpenEye OEToolkits 2.0.7Cn1cncc1C2=CN(CCS2)c3c4c([nH]cn4)ncn3

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InChI

InChI 1.06InChI=1S/C13H13N7S/c1-19-8-14-4-9(19)10-5-20(2-3-21-10)13-11-12(16-6-15-11)17-7-18-13/h4-8H,2-3H2,1H3,(H,15,16,17,18)

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InChIKey

InChI 1.06IEDDDZFQZKDRBJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-[(6M)-6-(1-methyl-1H-imidazol-5-yl)-2,3-dihydro-4H-1,4-thiazin-4-yl]-9H-purine
OpenEye OEToolkits 2.0.76-(3-methylimidazol-4-yl)-4-(9~{H}-purin-6-yl)-2,3-dihydro-1,4-thiazine

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PDB entries

Showing all 1 items

PDB-8fe2:
Structure of J-PKAc chimera complexed with Aplithianine A

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