BioLiP

PDB

BioLiP

PDB CCD ID:

S4I

Number of entries in BioLiP:

Chemical formula:

C11 H10 Cl N O3

InChI:

InChI=1S/C11H10ClNO3/c12-8-3-1-7(2-4-8)5-13-6-9(14)10(15)11(13)16/h1-4,14-15H,5-6H2

InChIKey:

OOPDMUUQOKZZDG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC1=C(O)C(=O)N(C1)Cc2ccc(Cl)cc2
OpenEye OEToolkits 3.1.0.0	c1cc(ccc1CN2CC(=C(C2=O)O)O)Cl
ACDLabs 14.52	Clc1ccc(CN2CC(O)=C(O)C2=O)cc1

Name:

1-[(4-chlorophenyl)methyl]-3,4-dihydroxy-1,5-dihydro-2H-pyrrol-2-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).