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- ChemComp-1AV: 7-(1H-imidazol-1-yl)-2-(pyridin-3-yl)[1,3]thiazolo[5,4-d]pyrimidi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1AV
NameName: 7-(1H-imidazol-1-yl)-2-(pyridin-3-yl)[1,3]thiazolo[5,4-d]pyrimidin-5-amine

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Chemical information

Composition
Formula: C13H9N7S / Number of atoms: 30 / Formula weight: 295.322 / Formal charge: 0
Others

4hz0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1AV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4HZ0
History
Create componentNov 16, 2012
Initial releaseFeb 8, 2013
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01n1c(c2nc(sc2nc1N)c3cccnc3)n4ccnc4
CACTVS 3.370Nc1nc2sc(nc2c(n1)n3ccnc3)c4cccnc4
OpenEye OEToolkits 1.7.6c1cc(cnc1)c2nc3c(nc(nc3s2)N)n4ccnc4

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SMILES CANONICAL

CACTVS 3.370Nc1nc2sc(nc2c(n1)n3ccnc3)c4cccnc4
OpenEye OEToolkits 1.7.6c1cc(cnc1)c2nc3c(nc(nc3s2)N)n4ccnc4

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InChI

InChI 1.03InChI=1S/C13H9N7S/c14-13-18-10(20-5-4-16-7-20)9-12(19-13)21-11(17-9)8-2-1-3-15-6-8/h1-7H,(H2,14,18,19)

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InChIKey

InChI 1.03FTDVRDNCBWDKFI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-(1H-imidazol-1-yl)-2-(pyridin-3-yl)[1,3]thiazolo[5,4-d]pyrimidin-5-amine
OpenEye OEToolkits 1.7.67-imidazol-1-yl-2-pyridin-3-yl-[1,3]thiazolo[5,4-d]pyrimidin-5-amine

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PDB entries

Showing all 1 items

PDB-4hz0:
Pyrrolopyrimidine inhibitors of dna gyrase b and topoisomerase iv, part i: structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity.

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