SEQ2FUN

BioLiP

PDB CCD ID: 4YS
Number of entries in BioLiP: 2
Chemical formula: C9 H7 N O
InChI: InChI=1S/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11)
InChIKey: VDBNYAPERZTOOF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc2c(c1)C=CNC2=O
ACDLabs 12.01c1cccc2c1C=CNC2=O
CACTVS 3.385O=C1NC=Cc2ccccc12
Name:isoquinolin-1(2H)-one
ChEMBL: CHEMBL339695
ZINC: ZINC000000332651
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).