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BioLiP

PDB CCD ID: A2X
Number of entries in BioLiP: 1
Chemical formula: C20 H19 N3 O S2
InChI: InChI=1S/C20H19N3OS2/c1-14-12-15(2)22-20(21-14)25-13-19(24)23-16-8-10-18(11-9-16)26-17-6-4-3-5-7-17/h3-12H,13H2,1-2H3,(H,23,24)
InChIKey: KOUOSAPHOUALKH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(C)nc(SCC(=O)Nc2ccc(Sc3ccccc3)cc2)n1
OpenEye OEToolkits 2.0.6Cc1cc(nc(n1)SCC(=O)Nc2ccc(cc2)Sc3ccccc3)C
Name:2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-phenylsulfanylphenyl)ethanamide
ChEMBL: CHEMBL4476189
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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