BioLiP

PDB

BioLiP

PDB CCD ID:

O9U

Number of entries in BioLiP:

Chemical formula:

C18 H16 Cl N O2

InChI:

InChI=1S/C18H16ClNO2/c19-15-7-6-14(12-20-9-8-16(21)11-18(20)22)17(10-15)13-4-2-1-3-5-13/h1-7,10-11,21H,8-9,12H2

InChIKey:

KDZNNGBVIZWMEE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC1=CC(=O)N(CC1)Cc2ccc(Cl)cc2c3ccccc3
ACDLabs 12.01	Clc1ccc(CN2CCC(O)=CC2=O)c(c1)c1ccccc1
OpenEye OEToolkits 2.0.7	c1ccc(cc1)c2cc(ccc2CN3CCC(=CC3=O)O)Cl

Name:

1-[(5-chloro[1,1'-biphenyl]-2-yl)methyl]-4-hydroxy-5,6-dihydropyridin-2(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).