SEQ2FUN

BioLiP

PDB CCD ID: OZX
Number of entries in BioLiP: 3
Chemical formula: C16 H12 Cl N3 O
InChI: InChI=1S/C16H12ClN3O/c17-15-7-3-5-12(19-15)8-16(21)20-14-10-18-9-11-4-1-2-6-13(11)14/h1-7,9-10H,8H2,(H,20,21)
InChIKey: YZQKBSHQXMHNSJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1cccc(CC(=O)Nc2cncc3ccccc23)n1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)Cc3cccc(n3)Cl
ACDLabs 12.01Clc1cccc(CC(=O)Nc2cncc3ccccc32)n1
Name:2-(6-chloropyridin-2-yl)-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).