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- ChemComp-LWG: 6,9-dichloro[1]benzothieno[3,2-d]pyrimidin-4(3H)-one -

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Basic information

EntryDatabase: PDB chemical components / ID: LWG
NameName: 6,9-dichloro[1]benzothieno[3,2-d]pyrimidin-4(3H)-one

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Chemical information

Composition
Formula: C10H4Cl2N2OS / Number of atoms: 20 / Formula weight: 271.123 / Formal charge: 0
Others

3jya

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LWG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3JYA
History
Create componentSep 22, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 11.02Clc2c3sc1c(N=CNC1=O)c3c(Cl)cc2
CACTVS 3.352Clc1ccc(Cl)c2c1sc3C(=O)NC=Nc23
OpenEye OEToolkits 1.7.0c1cc(c2c(c1Cl)c3c(s2)C(=O)NC=N3)Cl

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SMILES CANONICAL

CACTVS 3.352Clc1ccc(Cl)c2c1sc3C(=O)NC=Nc23
OpenEye OEToolkits 1.7.0c1cc(c2c(c1Cl)c3c(s2)C(=O)NC=N3)Cl

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InChI

InChI 1.03InChI=1S/C10H4Cl2N2OS/c11-4-1-2-5(12)8-6(4)7-9(16-8)10(15)14-3-13-7/h1-3H,(H,13,14,15)

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InChIKey

InChI 1.03DJUSDFVEBBYFFL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 11.026,9-dichloro[1]benzothieno[3,2-d]pyrimidin-4(3H)-one
OpenEye OEToolkits 1.6.16,9-dichloro-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

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PDB entries

Showing all 1 items

PDB-3jya:
Discovery of 3H-benzo[4,5]thieno[3,2-d]pyrimidin-4-ones as Potent, Highly Selective and Orally Bioavailable Pim Kinases Inhibitors

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