SEQ2FUN

BioLiP

PDB CCD ID: A1EMU
Number of entries in BioLiP: 1
Chemical formula: C22 H22 Br N5 O S
InChI: InChI=1S/C22H22BrN5OS/c1-29-19-8-6-18(7-9-19)27-12-10-26(11-13-27)14-20-15-28-21(24-25-22(28)30-20)16-2-4-17(23)5-3-16/h2-9,15H,10-14H2,1H3
InChIKey: JGXIXBKKDUNARN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cc1)N2CCN(CC2)Cc3cn4c(nnc4s3)c5ccc(cc5)Br
CACTVS 3.385COc1ccc(cc1)N2CCN(CC2)Cc3sc4nnc(n4c3)c5ccc(Br)cc5
Name:3-(4-bromophenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[2,3-c][1,2,4]triazole
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).