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- ChemComp-IAO: 5,8-dimethoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: IAO
NameName: 5,8-dimethoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-amine

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Chemical information

Composition
Formula: C10H10N4O2S / Number of atoms: 27 / Formula weight: 250.277 / Formal charge: 0
Others

7z2q

Type: non-polymer / PDB classification: HETAIN / Three letter code: IAO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7Z2Q
History
Create componentMar 3, 2022
Modify descriptorAug 22, 2022
Initial releaseJan 25, 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 3.385COc1ccc(OC)c2n3c(N)nnc3sc12
OpenEye OEToolkits 2.0.7COc1ccc(c2c1n3c(nnc3s2)N)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(OC)c2n3c(N)nnc3sc12
OpenEye OEToolkits 2.0.7COc1ccc(c2c1n3c(nnc3s2)N)OC

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InChI

InChI 1.06InChI=1S/C10H10N4O2S/c1-15-5-3-4-6(16-2)8-7(5)14-9(11)12-13-10(14)17-8/h3-4H,1-2H3,(H2,11,12)

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InChIKey

InChI 1.06FSNNMBVVDWKKCB-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7z2q:
PARP15 catalytic domain in complex with OUL232

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