SEQ2FUN

BioLiP

PDB CCD ID: N8Z
Number of entries in BioLiP: 2
Chemical formula: C9 H12 Cl N5 S
InChI: InChI=1S/C9H12ClN5S/c1-4-15-8(11-12-9(15)16)7-6(10)5(2)14(3)13-7/h4H2,1-3H3,(H,12,16)
InChIKey: JETJARLUFXKWGL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCn1c(S)nnc1c2nn(C)c(C)c2Cl
OpenEye OEToolkits 2.0.7CCn1c(nnc1S)c2c(c(n(n2)C)C)Cl
Name:5-(4-chloranyl-1,5-dimethyl-pyrazol-3-yl)-4-ethyl-1,2,4-triazole-3-thiol
ChEMBL: CHEMBL1560494
ZINC: ZINC000006519993
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).