SEQ2FUN

BioLiP

PDB CCD ID: L03
Number of entries in BioLiP: 1
Chemical formula: C9 H8 Cl N3 S
InChI: InChI=1S/C9H8ClN3S/c1-14-9-11-8(12-13-9)6-2-4-7(10)5-3-6/h2-5H,1H3,(H,11,12,13)
InChIKey: YXVAYMRODBYXIQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CSc1[nH]c(nn1)c2ccc(Cl)cc2
OpenEye OEToolkits 1.5.0CSc1[nH]c(nn1)c2ccc(cc2)Cl
ACDLabs 10.04Clc1ccc(cc1)c2nnc(SC)n2
Name:3-(4-CHLOROPHENYL)-5-(METHYLTHIO)-4H-1,2,4-TRIAZOLE
ChEMBL: CHEMBL225664
DrugBank: DB08062
ZINC: ZINC000018004728
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).