SEQ2FUN

BioLiP

PDB CCD ID: 05R
Number of entries in BioLiP: 1
Chemical formula: C8 H6 Cl2 O2
InChI: InChI=1S/C8H6Cl2O2/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3H,4H2,(H,11,12)
InChIKey: ZOUPGSMSNQLUNW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(c(cc1CC(=O)O)Cl)Cl
ACDLabs 12.01Clc1ccc(cc1Cl)CC(=O)O
CACTVS 3.385OC(=O)Cc1ccc(Cl)c(Cl)c1
Name:2-(3,4-dichlorophenyl)ethanoic acid
ChEMBL: CHEMBL3116309
ZINC: ZINC000000156509
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).