SEQ2FUN

BioLiP

PDB CCD ID: Z26
Number of entries in BioLiP: 2
Chemical formula: C18 H15 Cl N2 O2
InChI: InChI=1S/C18H15ClN2O2/c1-23-17-7-6-14(19)8-13(17)9-18(22)21-16-11-20-10-12-4-2-3-5-15(12)16/h2-8,10-11H,9H2,1H3,(H,21,22)
InChIKey: UFUGOWGYSILVPI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1cc(CC(=O)Nc2cncc3ccccc32)c(OC)cc1
CACTVS 3.385COc1ccc(Cl)cc1CC(=O)Nc2cncc3ccccc23
OpenEye OEToolkits 2.0.7COc1ccc(cc1CC(=O)Nc2cncc3c2cccc3)Cl
Name:2-(5-chloro-2-methoxyphenyl)-N-(isoquinolin-4-yl)acetamide
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).