BioLiP

PDB

BioLiP

PDB CCD ID:

5OO

Number of entries in BioLiP:

Chemical formula:

C9 H6 Cl2 O2

InChI:

InChI=1S/C9H6Cl2O2/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+

InChIKey:

MEBWABJHRAYGFW-DUXPYHPUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	c1cc(c(cc1Cl)Cl)/C=C/C(=O)O
OpenEye OEToolkits 2.0.4	c1cc(c(cc1Cl)Cl)C=CC(=O)O
CACTVS 3.385	OC(=O)C=Cc1ccc(Cl)cc1Cl
CACTVS 3.385	OC(=O)/C=C/c1ccc(Cl)cc1Cl

Name:

(~{E})-3-(2,4-dichlorophenyl)prop-2-enoic acid

ZINC:

ZINC000000056451

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).