SEQ2FUN

BioLiP

PDB CCD ID: ZQC
Number of entries in BioLiP: 1
Chemical formula: C16 H13 N3 O S2
InChI: InChI=1S/C16H13N3OS2/c1-21-12-7-5-11(6-8-12)15(20)19-16-18-14(10-22-16)13-4-2-3-9-17-13/h2-10H,1H3,(H,18,19,20)
InChIKey: NZGXQIAKLVEMPP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CSc1ccc(cc1)C(=O)Nc2scc(n2)c3ccccn3
OpenEye OEToolkits 2.0.6CSc1ccc(cc1)C(=O)Nc2nc(cs2)c3ccccn3
Name:4-methylsulfanyl-~{N}-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
ChEMBL: CHEMBL2098466
ZINC: ZINC000004303515
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).