BioLiP

PDB

BioLiP

PDB CCD ID:

EAA

Number of entries in BioLiP:

Chemical formula:

C13 H12 Cl2 O4

InChI:

InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)

InChIKey:

AVOLMBLBETYQHX-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	Clc1c(C(=O)\C(=C)CC)ccc(OCC(=O)O)c1Cl
CACTVS 3.341	CCC(=C)C(=O)c1ccc(OCC(O)=O)c(Cl)c1Cl
OpenEye OEToolkits 1.5.0	CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)O

Name:

ETHACRYNIC ACID

ChEMBL:

CHEMBL456

DrugBank:

DB00903

ZINC:

ZINC000000001382

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).