SEQ2FUN

BioLiP

PDB CCD ID: 1OI
Number of entries in BioLiP: 3
Chemical formula: C12 H9 N O2 S
InChI: InChI=1S/C12H9NO2S/c1-15-7-2-3-8-10(6-7)9-4-5-16-12(9)13-11(8)14/h2-6H,1H3,(H,13,14)
InChIKey: HTTRFYNWHOXUPE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc2c(c1)-c3ccsc3NC2=O
CACTVS 3.385COc1ccc2C(=O)Nc3sccc3c2c1
Name:8-methoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one
ChEMBL: CHEMBL5084343
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).