SEQ2FUN

BioLiP

PDB CCD ID: 3Z8
Number of entries in BioLiP: 1
Chemical formula: C9 H8 Cl N O
InChI: InChI=1S/C9H8ClNO/c10-7-2-1-6-3-4-11-9(12)8(6)5-7/h1-2,5H,3-4H2,(H,11,12)
InChIKey: NMZRTRAYSHQMPR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1ccc2CCNC(=O)c2c1
OpenEye OEToolkits 1.9.2c1cc2c(cc1Cl)C(=O)NCC2
ACDLabs 12.01Clc2ccc1c(C(=O)NCC1)c2
Name:7-chloro-3,4-dihydroisoquinolin-1(2H)-one
ChEMBL: CHEMBL3416132
ZINC: ZINC000036221920
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).