SEQ2FUN

BioLiP

PDB CCD ID: GTI
Number of entries in BioLiP: 4
Chemical formula: C12 H14 N4 S
InChI: InChI=1S/C12H14N4S/c1-2-4-10(5-3-1)11-14-12(17-15-11)16-8-6-13-7-9-16/h1-5,13H,6-9H2
InChIKey: UMFMHSLRNJBGKO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1ccc(cc1)c2nc(sn2)N3CCNCC3
CACTVS 3.370C1CN(CCN1)c2snc(n2)c3ccccc3
ACDLabs 12.01n1c(snc1c2ccccc2)N3CCNCC3
Name:1-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine
ChEMBL: CHEMBL3596389
ZINC: ZINC000000117404
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).