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- ChemComp-QJZ: N-{6-[2-(methylsulfanyl)pyrimidin-4-yl]-1,3-benzothiazol-2-yl}ace... -

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Basic information

EntryDatabase: PDB chemical components / ID: QJZ
NameName: N-{6-[2-(methylsulfanyl)pyrimidin-4-yl]-1,3-benzothiazol-2-yl}acetamide

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Chemical information

Composition
Formula: C14H12N4OS2 / Number of atoms: 33 / Formula weight: 316.401 / Formal charge: 0
Others

3qjz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: QJZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3QJZ
History
Create componentFeb 15, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01O=C(Nc1nc2ccc(cc2s1)c3nc(SC)ncc3)C
CACTVS 3.370CSc1nccc(n1)c2ccc3nc(NC(C)=O)sc3c2
OpenEye OEToolkits 1.7.0CC(=O)Nc1nc2ccc(cc2s1)c3ccnc(n3)SC

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SMILES CANONICAL

CACTVS 3.370CSc1nccc(n1)c2ccc3nc(NC(C)=O)sc3c2
OpenEye OEToolkits 1.7.0CC(=O)Nc1nc2ccc(cc2s1)c3ccnc(n3)SC

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InChI

InChI 1.03InChI=1S/C14H12N4OS2/c1-8(19)16-14-18-11-4-3-9(7-12(11)21-14)10-5-6-15-13(17-10)20-2/h3-7H,1-2H3,(H,16,18,19)

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InChIKey

InChI 1.03UJBQBHAEDABZIB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{6-[2-(methylsulfanyl)pyrimidin-4-yl]-1,3-benzothiazol-2-yl}acetamide
OpenEye OEToolkits 1.7.0N-[6-(2-methylsulfanylpyrimidin-4-yl)-1,3-benzothiazol-2-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-3qjz:
Crystal structure of PI3K-gamma in complex with benzothiazole 1

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