SEQ2FUN

BioLiP

PDB CCD ID: CDJ
Number of entries in BioLiP: 2
Chemical formula: C15 H11 Cl N2 O
InChI: InChI=1S/C15H11ClN2O/c16-10-6-4-9(5-7-10)14-8-12-11(15(19)18-14)2-1-3-13(12)17/h1-8H,17H2,(H,18,19)
InChIKey: WCRSKGPVBGETES-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc3ccc(C2=Cc1c(cccc1N)C(=O)N2)cc3
OpenEye OEToolkits 1.7.6c1cc2c(c(c1)N)C=C(NC2=O)c3ccc(cc3)Cl
CACTVS 3.385Nc1cccc2C(=O)NC(=Cc12)c3ccc(Cl)cc3
Name:5-amino-3-(4-chlorophenyl)isoquinolin-1(2H)-one
ChEMBL: CHEMBL2414046
ZINC: ZINC000096282481
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).