BioLiP

PDB

BioLiP

PDB CCD ID:

5QD

Number of entries in BioLiP:

Chemical formula:

C9 H9 Cl2 N O

InChI:

InChI=1S/C9H9Cl2NO/c1-6(13)12-5-7-8(10)3-2-4-9(7)11/h2-4H,5H2,1H3,(H,12,13)

InChIKey:

MDSIORNLJCVXLC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)NCc1c(Cl)cccc1Cl
OpenEye OEToolkits 2.0.4	CC(=O)NCc1c(cccc1Cl)Cl

Name:

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

ZINC:

ZINC000000139679

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).