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- ChemComp-8MW: 2-cyclopropyl-4,5-dimethyl-thieno[2,3-d]pyrimidine-6-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 8MW
NameName: 2-cyclopropyl-4,5-dimethyl-thieno[2,3-d]pyrimidine-6-carboxylic acid

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Chemical information

Composition
Formula: C12H12N2O2S / Number of atoms: 29 / Formula weight: 248.301 / Formal charge: 0
Others

5n4v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8MW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5N4V
History
Create componentFeb 13, 2017
Initial releaseFeb 28, 2018
External linksUniChem / ChemSpider / PubChem / 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 3.385Cc1nc(nc2sc(C(O)=O)c(C)c12)C3CC3
OpenEye OEToolkits 2.0.6Cc1c2c(nc(nc2sc1C(=O)O)C3CC3)C

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SMILES CANONICAL

CACTVS 3.385Cc1nc(nc2sc(C(O)=O)c(C)c12)C3CC3
OpenEye OEToolkits 2.0.6Cc1c2c(nc(nc2sc1C(=O)O)C3CC3)C

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InChI

InChI 1.03InChI=1S/C12H12N2O2S/c1-5-8-6(2)13-10(7-3-4-7)14-11(8)17-9(5)12(15)16/h7H,3-4H2,1-2H3,(H,15,16)

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InChIKey

InChI 1.03SQXQFDZJONADBV-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.62-cyclopropyl-4,5-dimethyl-thieno[2,3-d]pyrimidine-6-carboxylic acid

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PDB entries

Showing all 1 items

PDB-5n4v:
Crystal structure of human Pim-1 kinase in complex with a consensuspeptide and fragment like molekule 2-cyclopropyl-4,5-dimethylthieno[5,4-d]pyrimidine-6-carboxylic acid

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