SEQ2FUN

BioLiP

PDB CCD ID: KUF
Number of entries in BioLiP: 4
Chemical formula: C10 H9 N O
InChI: InChI=1S/C10H9NO/c1-7-2-3-8-4-5-11-10(12)9(8)6-7/h2-6H,1H3,(H,11,12)
InChIKey: ZLTCEYHTNOZGIS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1ccc2c(c1)C(=O)NC=C2
CACTVS 3.385Cc1ccc2C=CNC(=O)c2c1
Name:7-METHYL-2H-ISOQUINOLIN-1-ONE
ZINC: ZINC000034628558
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).