BioLiP

PDB

BioLiP

PDB CCD ID:

K4L

Number of entries in BioLiP:

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/h1-5,8-13,16H,6-7H2/t16-/m0/s1

InChIKey:

RPEDLFZNHFQEBJ-INIZCTEOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C1N=CC(=C[C@@H]1CCc2ccccc2)c3ccncc3
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CCC2C=C(C=NC2=O)c3ccncc3
ACDLabs 12.01	O=C1N=CC(=CC1CCc1ccccc1)c1ccncc1
CACTVS 3.385	O=C1N=CC(=C[CH]1CCc2ccccc2)c3ccncc3

Name:

(5S)-5-(2-phenylethyl)[3,4'-bipyridin]-6(5H)-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).