SEQ2FUN

BioLiP

PDB CCD ID: 3KH
Number of entries in BioLiP: 3
Chemical formula: C8 H6 N6 S
InChI: InChI=1S/C8H6N6S/c9-8-13-12-7(15-8)4-1-2-5-6(3-4)11-14-10-5/h1-3H,(H2,9,13)(H,10,11,14)
InChIKey: QEDRDOHUKCLXOP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc2c(cc1c3nnc(s3)N)[nH]nn2
ACDLabs 12.01n1nc(sc1c3cc2c(nnn2)cc3)N
CACTVS 3.385Nc1sc(nn1)c2ccc3nn[nH]c3c2
Name:5-(1H-benzotriazol-6-yl)-1,3,4-thiadiazol-2-amine
ChEMBL: CHEMBL1650282
ZINC: ZINC000066101018
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).