SEQ2FUN

BioLiP

PDB CCD ID: L13
Number of entries in BioLiP: 2
Chemical formula: C9 H10 N4 S
InChI: InChI=1S/C9H10N4S/c1-6-4-2-3-5-7(6)8-11-12-9(14)13(8)10/h2-5H,10H2,1H3,(H,12,14)
InChIKey: CUEYNOAJNUCBAP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0
Cc1ccccc1C2=NNC(=S)N2N
ACDLabs 10.04S=C1N(N)C(=NN1)c2c(cccc2)C
Name:4-AMINO-5-(2-METHYLPHENYL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOLE-3-THIONE
DrugBank: DB08069
ZINC: ZINC000006812656

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).