SEQ2FUN

BioLiP

PDB CCD ID: NYJ
Number of entries in BioLiP: 2
Chemical formula: C17 H15 N O
InChI: InChI=1S/C17H15NO/c1-11-7-6-10-14-15(11)12(2)16(18-17(14)19)13-8-4-3-5-9-13/h3-10H,1-2H3,(H,18,19)
InChIKey: GRSACGLQNOTJPL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C2c3cccc(c3C(=C(c1ccccc1)N2)C)C
CACTVS 3.385Cc1cccc2C(=O)NC(=C(C)c12)c3ccccc3
OpenEye OEToolkits 1.7.6Cc1cccc2c1C(=C(NC2=O)c3ccccc3)C
Name:4,5-dimethyl-3-phenylisoquinolin-1(2H)-one
ZINC: ZINC000146075228
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).