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- ChemComp-7EY: 3-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7EY
NameName: 3-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid

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Chemical information

Composition
Formula: C16H14N2O2S2 / Number of atoms: 36 / Formula weight: 330.425 / Formal charge: 0
Others

5m44

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7EY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5M44
History
Create componentOct 18, 2016
Initial releaseJan 18, 2017
External linksUniChem / ChemSpider / ChEMBL / ChemicalBook / CompTox / 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

CACTVS 3.385Cc1ccc(cc1)c2csc3ncnc(SCCC(O)=O)c23
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)c2csc3c2c(ncn3)SCCC(=O)O

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(cc1)c2csc3ncnc(SCCC(O)=O)c23
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)c2csc3c2c(ncn3)SCCC(=O)O

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InChI

InChI 1.03InChI=1S/C16H14N2O2S2/c1-10-2-4-11(5-3-10)12-8-22-16-14(12)15(17-9-18-16)21-7-6-13(19)20/h2-5,8-9H,6-7H2,1H3,(H,19,20)

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InChIKey

InChI 1.03RAOULLCLLOGTDA-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.63-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid

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PDB entries

Showing all 3 items

PDB-5m44:
Complex structure of human protein kinase CK2 catalytic subunit with a thieno[2,3-d]pyrimidin inhibitor crystallized under high-salt conditions

PDB-5m4c:
Complex structure of human protein kinase CK2 catalytic subunit with a thieno[2,3-d]pyrimidin inhibitor crystallized under low-salt conditions

PDB-6z1c:
Crystal structure of Arabidopsis thaliana CK2-alpha-1 in complex with TTP-22

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