BioLiP

PDB

BioLiP

PDB CCD ID:

5QA

Number of entries in BioLiP:

Chemical formula:

C9 H9 Cl2 N O2

InChI:

InChI=1S/C9H9Cl2NO2/c10-7-2-1-3-8(11)6(7)4-12-9(14)5-13/h1-3,13H,4-5H2,(H,12,14)

InChIKey:

OANNQEVHRXLEDB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	c1cc(c(c(c1)Cl)CNC(=O)CO)Cl
CACTVS 3.385	OCC(=O)NCc1c(Cl)cccc1Cl

Name:

~{N}-[[2,6-bis(chloranyl)phenyl]methyl]-2-oxidanyl-ethanamide

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).