SEQ2FUN

BioLiP

PDB CCD ID: XO9
Number of entries in BioLiP: 1
Chemical formula: C7 H5 N S2
InChI: InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
InChIKey: YXIWHUQXZSMYRE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)NC(=S)S2
ACDLabs 12.01
CACTVS 3.385		S=C1Nc2ccccc2S1
Name:1,3-benzothiazole-2(3H)-thione;
2-mercaptobenzothiazole, thione tautomer
ChEMBL: CHEMBL111654
DrugBank: DB11496
ZINC: ZINC000018098783
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).