BioLiP

PDB

BioLiP

PDB CCD ID:

VMN

Number of entries in BioLiP:

Chemical formula:

C12 H10 Cl N O2

InChI:

InChI=1S/C12H10ClNO2/c13-10-3-1-9(2-4-10)8-14-6-5-11(15)7-12(14)16/h1-7,15H,8H2

InChIKey:

BQQOYSQBBQLOAB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC1=CC(=O)N(Cc2ccc(Cl)cc2)C=C1
ACDLabs 12.01	Clc1ccc(cc1)CN1C=CC(O)=CC1=O
OpenEye OEToolkits 2.0.7	c1cc(ccc1CN2C=CC(=CC2=O)O)Cl

Name:

1-[(4-chlorophenyl)methyl]-4-hydroxypyridin-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).