SEQ2FUN

BioLiP

PDB CCD ID: BQ2
Number of entries in BioLiP: 1
Chemical formula: C11 H13 N O2
InChI: InChI=1S/C11H13NO2/c13-8-11(14)12-6-5-9-3-1-2-4-10(9)7-12/h1-4,13H,5-8H2
InChIKey: GAWPDYDIDUAIGZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc2c(c1)CCN(C2)C(=O)CO
CACTVS 3.385OCC(=O)N1CCc2ccccc2C1
Name:1-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-ethanone
ZINC: ZINC000011638836
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).