SEQ2FUN

BioLiP

PDB CCD ID: QIQ
Number of entries in BioLiP: 2
Chemical formula: C16 H12 Cl N3 O
InChI: InChI=1S/C16H12ClN3O/c17-13-5-11(7-18-9-13)6-16(21)20-15-10-19-8-12-3-1-2-4-14(12)15/h1-5,7-10H,6H2,(H,20,21)
InChIKey: LPKOUSTWJUXVBF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)Cc3cc(cnc3)Cl
CACTVS 3.385Clc1cncc(CC(=O)Nc2cncc3ccccc23)c1
ACDLabs 12.01Clc1cc(CC(=O)Nc2cncc3ccccc32)cnc1
Name:2-(5-chloropyridin-3-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).