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- ChemComp-DZJ: 3-benzyl-8-chloro-2-hydroxy-4H-pyrimido[2,1-b][1,3]benzothiazol-4-one -

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Basic information

EntryDatabase: PDB chemical components / ID: DZJ
NameName: 3-benzyl-8-chloro-2-hydroxy-4H-pyrimido[2,1-b][1,3]benzothiazol-4-one

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Chemical information

Composition
Formula: C17H11ClN2O2S / Number of atoms: 34 / Formula weight: 342.799 / Formal charge: 0
Others

6bn5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DZJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6BN5
History
Create componentNov 17, 2017
Modify formulaNov 17, 2017
Modify formulaNov 20, 2017
Initial releaseDec 13, 2017
Other modificationFeb 14, 2020
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 12.01c1(ccc2c(c1)SC=4N2C(=O)C(Cc3ccccc3)=C(O)N=4)Cl
CACTVS 3.385OC1=C(Cc2ccccc2)C(=O)N3C(=N1)Sc4cc(Cl)ccc34
OpenEye OEToolkits 2.0.6c1ccc(cc1)CC2=C(N=C3N(C2=O)c4ccc(cc4S3)Cl)O

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SMILES CANONICAL

CACTVS 3.385OC1=C(Cc2ccccc2)C(=O)N3C(=N1)Sc4cc(Cl)ccc34
OpenEye OEToolkits 2.0.6c1ccc(cc1)CC2=C(N=C3N(C2=O)c4ccc(cc4S3)Cl)O

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InChI

InChI 1.03InChI=1S/C17H11ClN2O2S/c18-11-6-7-13-14(9-11)23-17-19-15(21)12(16(22)20(13)17)8-10-4-2-1-3-5-10/h1-7,9,21H,8H2

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InChIKey

InChI 1.03LTTZBQUWRGBLKU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-benzyl-8-chloro-2-hydroxy-4H-pyrimido[2,1-b][1,3]benzothiazol-4-one
OpenEye OEToolkits 2.0.68-chloranyl-2-oxidanyl-3-(phenylmethyl)pyrimido[2,1-b][1,3]benzothiazol-4-one

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PDB entries

Showing all 1 items

PDB-6bn5:
Non-receptor Protein Tyrosine Phosphatase SHP2 F285S in Complex with Allosteric Inhibitor JLR-2

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