SEQ2FUN

BioLiP

PDB CCD ID: QX9
Number of entries in BioLiP: 1
Chemical formula: C18 H15 Cl N2 O
InChI: InChI=1S/C18H15ClN2O/c1-12-5-6-14-10-20-11-17(16(14)7-12)21-18(22)9-13-3-2-4-15(19)8-13/h2-8,10-11H,9H2,1H3,(H,21,22)
InChIKey: BSUXNZPXAUGDQM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1
OpenEye OEToolkits 2.0.7Cc1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl
ACDLabs 12.01Clc1cccc(c1)CC(=O)Nc1cncc2ccc(C)cc21
Name:2-(3-chlorophenyl)-N-(6-methylisoquinolin-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).