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- ChemComp-LXG: 8-[(E)-2-cyclopropylethenyl]-2-[(dimethylamino)methyl][1]benzothi... -

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Basic information

EntryDatabase: PDB chemical components / ID: LXG
NameName: 8-[(E)-2-cyclopropylethenyl]-2-[(dimethylamino)methyl][1]benzothieno[3,2-d]pyrimidin-4(3H)-one

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Chemical information

Composition
Formula: C18H19N3OS / Number of atoms: 42 / Formula weight: 325.428 / Formal charge: 0
Others

3jxw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LXG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3JXW
History
Create componentSep 22, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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 11.02O=C2NC(=Nc1c4c(sc12)ccc(/C=C/C3CC3)c4)CN(C)C
CACTVS 3.352CN(C)CC1=Nc2c(sc3ccc(C=CC4CC4)cc23)C(=O)N1
OpenEye OEToolkits 1.7.0CN(C)CC1=Nc2c3cc(ccc3sc2C(=O)N1)C=CC4CC4

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SMILES CANONICAL

CACTVS 3.352CN(C)CC1=Nc2c(sc3ccc(/C=C/C4CC4)cc23)C(=O)N1
OpenEye OEToolkits 1.7.0CN(C)CC1=Nc2c3cc(ccc3sc2C(=O)N1)/C=C/C4CC4

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InChI

InChI 1.03InChI=1S/C18H19N3OS/c1-21(2)10-15-19-16-13-9-12(6-5-11-3-4-11)7-8-14(13)23-17(16)18(22)20-15/h5-9,11H,3-4,10H2,1-2H3,(H,19,20,22)/b6-5+

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InChIKey

InChI 1.03CPHAAKSWOQSYIW-AATRIKPKSA-N

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SYSTEMATIC NAME

ACDLabs 11.028-[(E)-2-cyclopropylethenyl]-2-[(dimethylamino)methyl][1]benzothieno[3,2-d]pyrimidin-4(3H)-one
OpenEye OEToolkits 1.6.18-[(E)-2-cyclopropylethenyl]-2-(dimethylaminomethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

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PDB entries

Showing all 1 items

PDB-3jxw:
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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