SEQ2FUN

BioLiP

PDB CCD ID: JOZ
Number of entries in BioLiP: 1
Chemical formula: C9 H9 N O
InChI: InChI=1S/C9H9NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-4H,5-6H2,(H,10,11)
InChIKey: YWPMKTWUFVOFPL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C2c1c(cccc1)CCN2
CACTVS 3.370O=C1NCCc2ccccc12
OpenEye OEToolkits 1.7.0c1ccc2c(c1)CCNC2=O
Name:3,4-dihydroisoquinolin-1(2H)-one
ChEMBL: CHEMBL1688212
ZINC: ZINC000005603571
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).