SEQ2FUN

BioLiP

PDB CCD ID: KWD
Number of entries in BioLiP: 2
Chemical formula: C12 H7 Cl2 N3 O S
InChI: InChI=1S/C12H7Cl2N3OS/c13-8-2-1-7(5-9(8)14)10-6-19-12(16-10)17-11(18)3-4-15/h1-2,5-6H,3H2,(H,16,17,18)
InChIKey: UVZNRMKUEHJMJX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1ccc(cc1Cl)c2csc(NC(=O)CC#N)n2
OpenEye OEToolkits 2.0.7c1cc(c(cc1c2csc(n2)NC(=O)CC#N)Cl)Cl
Name:2-cyano-~{N}-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethanamide
ChEMBL: CHEMBL4562851
ZINC: ZINC000002654595
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).