SEQ2FUN

BioLiP

PDB CCD ID: U4K
Number of entries in BioLiP: 1
Chemical formula: C11 H9 N O2 S
InChI: InChI=1S/C11H9NO2S/c13-10(14)7-15-11-9-4-2-1-3-8(9)5-6-12-11/h1-6H,7H2,(H,13,14)
InChIKey: PISYQRRSPUEVQL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)CSc1nccc2ccccc12
OpenEye OEToolkits 2.0.7c1ccc2c(c1)ccnc2SCC(=O)O
Name:2-isoquinolin-1-ylsulfanylethanoic acid;
(Isoquinolin-1-ylsulfanyl)-acetic acid;
2-(Isoquinolin-1-ylthio)acetic acid
ChEMBL: CHEMBL1727684
ZINC: ZINC000000851327
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).