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BioLiP

PDB CCD ID: 3TE
Number of entries in BioLiP: 2
Chemical formula: C22 H20 N4 O S2
InChI: InChI=1S/C22H20N4OS2/c1-14-10-15(2)25-22(24-14)28-13-20(27)26-21-23-12-18(29-21)11-17-8-5-7-16-6-3-4-9-19(16)17/h3-10,12H,11,13H2,1-2H3,(H,23,26,27)
InChIKey: MENNDDDTIIZDDN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Nc1ncc(s1)Cc3c2ccccc2ccc3)CSc4nc(cc(n4)C)C
OpenEye OEToolkits 1.7.6Cc1cc(nc(n1)SCC(=O)Nc2ncc(s2)Cc3cccc4c3cccc4)C
CACTVS 3.385Cc1cc(C)nc(SCC(=O)Nc2sc(Cc3cccc4ccccc34)cn2)n1
Name:2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]acetamide
ChEMBL: CHEMBL3770903
ZINC: ZINC000000818861
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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