SEQ2FUN

BioLiP

PDB CCD ID: PAK
Number of entries in BioLiP: 0
Chemical formula: C17 H11 N3 O
InChI: InChI=1S/C17H11N3O/c18-9-10-5-6-15-12(7-10)13-8-16(21)19-14-4-2-1-3-11(14)17(13)20-15/h1-7,20H,8H2,(H,19,21)
InChIKey: LBVIZFWUIQSZHP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04N#Cc4cc1c(nc2c1CC(=O)Nc3ccccc23)cc4
CACTVS 3.341O=C1Cc2c([nH]c3ccc(cc23)C#N)c4ccccc4N1
OpenEye OEToolkits 1.5.0c1ccc2c(c1)-c3c(c4cc(ccc4[nH]3)C#N)CC(=O)N2
Name:9-CYANO PAULLONE
ChEMBL: CHEMBL299756
ZINC: ZINC000001863090
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).