BioLiP

PDB

BioLiP

PDB CCD ID:

I93

Number of entries in BioLiP:

Chemical formula:

C11 H8 Cl F O4

InChI:

InChI=1S/C11H8ClFO4/c1-5-2-3-6(13)9(10(5)12)7(14)4-8(15)11(16)17/h2-3H,4H2,1H3,(H,16,17)

InChIKey:

ZIEFMRIMKUUCBZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Fc1c(C(=O)CC(=O)C(=O)O)c(Cl)c(cc1)C
OpenEye OEToolkits 1.7.2	Cc1ccc(c(c1Cl)C(=O)CC(=O)C(=O)O)F
CACTVS 3.370	Cc1ccc(F)c(c1Cl)C(=O)CC(=O)C(O)=O

Name:

4-(2-chloro-6-fluoro-3-methylphenyl)-2,4-dioxobutanoic acid

ZINC:

ZINC000095921118

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).