SEQ2FUN

BioLiP

PDB CCD ID: XLP
Number of entries in BioLiP: 2
Chemical formula: C8 H5 N O2 S
InChI: InChI=1S/C8H5NO2S/c10-8(11)5-1-2-6-7(3-5)12-4-9-6/h1-4H,(H,10,11)
InChIKey: DMPZJACLHDWUFS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1ccc2ncsc2c1
ACDLabs 12.01n1csc2cc(C(O)=O)ccc12
OpenEye OEToolkits 2.0.7c1cc2c(cc1C(=O)O)scn2
Name:1,3-benzothiazole-6-carboxylic acid
ChEMBL: CHEMBL1579917
ZINC: ZINC000000158619
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).