SEQ2FUN

BioLiP

PDB CCD ID: W8L
Number of entries in BioLiP: 2
Chemical formula: C16 H12 Cl N O
InChI: InChI=1S/C16H12ClNO/c1-10-3-2-4-13-14(10)9-15(18-16(13)19)11-5-7-12(17)8-6-11/h2-9H,1H3,(H,18,19)
InChIKey: CWBRRAZUVHYFCO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cccc2C(=O)NC(=Cc12)c3ccc(Cl)cc3
ACDLabs 12.01Clc3ccc(C2=Cc1c(cccc1C)C(=O)N2)cc3
OpenEye OEToolkits 1.7.6Cc1cccc2c1C=C(NC2=O)c3ccc(cc3)Cl
Name:3-(4-chlorophenyl)-5-methylisoquinolin-1(2H)-one
ZINC: ZINC000146258078
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).