SEQ2FUN

BioLiP

PDB CCD ID: OIE
Number of entries in BioLiP: 1
Chemical formula: C16 H12 Cl N3 O
InChI: InChI=1S/C16H12ClN3O/c17-12-5-6-19-13(7-12)8-16(21)20-15-10-18-9-11-3-1-2-4-14(11)15/h1-7,9-10H,8H2,(H,20,21)
InChIKey: WBAYRCXMIZFJCT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1ccnc(CC(=O)Nc2cncc3ccccc23)c1
ACDLabs 12.01O=C(Cc1cc(Cl)ccn1)Nc1cncc2ccccc21
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)Cc3cc(ccn3)Cl
Name:2-(4-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).