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- ChemComp-RPW: 2-[2-[(6-methylpyridin-2-yl)amino]-1,3-thiazol-4-yl]-~{N}-(5-meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: RPW
NameName: 2-[2-[(6-methylpyridin-2-yl)amino]-1,3-thiazol-4-yl]-~{N}-(5-methyl-1,3-thiazol-2-yl)ethanamide

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Chemical information

Composition
Formula: C15H15N5OS2 / Number of atoms: 38 / Formula weight: 345.443 / Formal charge: 0
Others

8bug

Type: non-polymer / PDB classification: HETAIN / Three letter code: RPW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BUG
History
Create componentDec 6, 2022
Other modificationSep 8, 2023
Initial releaseSep 13, 2023
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 3.385Cc1sc(NC(=O)Cc2csc(Nc3cccc(C)n3)n2)nc1
OpenEye OEToolkits 3.1.0.0Cc1cccc(n1)Nc2nc(cs2)CC(=O)Nc3ncc(s3)C

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SMILES CANONICAL

CACTVS 3.385Cc1sc(NC(=O)Cc2csc(Nc3cccc(C)n3)n2)nc1
OpenEye OEToolkits 3.1.0.0Cc1cccc(n1)Nc2nc(cs2)CC(=O)Nc3ncc(s3)C

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InChI

InChI 1.06InChI=1S/C15H15N5OS2/c1-9-4-3-5-12(17-9)19-15-18-11(8-22-15)6-13(21)20-14-16-7-10(2)23-14/h3-5,7-8H,6H2,1-2H3,(H,16,20,21)(H,17,18,19)

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InChIKey

InChI 1.06QMRBCNQCRMTXBE-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8bug:
Structure of DDB1 bound to HQ461-engaged CDK12-cyclin K

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