BioLiP

PDB

BioLiP

PDB CCD ID:

8GB

Number of entries in BioLiP:

Chemical formula:

C9 H8 Cl2 O2

InChI:

InChI=1S/C9H8Cl2O2/c1-5(12)8-3-7(11)2-6(4-10)9(8)13/h2-3,13H,4H2,1H3

InChIKey:

WWNJCGKNKZXVIS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(=O)c1cc(cc(c1O)CCl)Cl
CACTVS 3.385	CC(=O)c1cc(Cl)cc(CCl)c1O

Name:

1-[5-chloranyl-3-(chloromethyl)-2-oxidanyl-phenyl]ethanone

ZINC:

ZINC000003267981

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).