SEQ2FUN

BioLiP

PDB CCD ID: K4L
Number of entries in BioLiP: 4
Chemical formula: C18 H16 N2 O
InChI: InChI=1S/C18H16N2O/c21-18-16(7-6-14-4-2-1-3-5-14)12-17(13-20-18)15-8-10-19-11-9-15/h1-5,8-13H,6-7H2,(H,20,21)
InChIKey: YWGNHYQXOBLFSI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52O=C1NC=C(C=C1CCc1ccccc1)c1ccncc1
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)CCC2=CC(=CNC2=O)c3ccncc3
CACTVS 3.385O=C1NC=C(C=C1CCc2ccccc2)c3ccncc3
Name:5-(2-phenylethyl)[3,4'-bipyridin]-6(1H)-one
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).