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BioLiP

PDB CCD ID: EAA
Number of entries in BioLiP: 21
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:
SoftwareSMILES
ACDLabs 10.04Clc1c(C(=O)\C(=C)CC)ccc(OCC(=O)O)c1Cl
CACTVS 3.341CCC(=C)C(=O)c1ccc(OCC(O)=O)c(Cl)c1Cl
OpenEye OEToolkits 1.5.0CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)O
Name:ETHACRYNIC ACID
ChEMBL: CHEMBL456
DrugBank: DB00903
ZINC: ZINC000000001382
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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