SEQ2FUN

BioLiP

PDB CCD ID: GXD
Number of entries in BioLiP: 1
Chemical formula: C10 H6 Cl2 O4
InChI: InChI=1S/C10H6Cl2O4/c11-5-2-1-3-6(12)9(5)7(13)4-8(14)10(15)16/h1-3H,4H2,(H,15,16)
InChIKey: JNJNEAZUJSUZGZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)C(=O)CC(=O)c1c(Cl)cccc1Cl
ACDLabs 12.01c1(cccc(Cl)c1C(CC(C(O)=O)=O)=O)Cl
OpenEye OEToolkits 2.0.6c1cc(c(c(c1)Cl)C(=O)CC(=O)C(=O)O)Cl
Name:4-(2,6-dichlorophenyl)-2,4-dioxobutanoic acid
ChEMBL: CHEMBL185070
ZINC: ZINC000028370558
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).