BioLiP

PDB

BioLiP

PDB CCD ID:

043

Number of entries in BioLiP:

Chemical formula:

C10 H7 Br O4

InChI:

InChI=1S/C10H7BrO4/c11-7-3-1-2-6(4-7)8(12)5-9(13)10(14)15/h1-4H,5H2,(H,14,15)

InChIKey:

DLBFPLZJXXVHIG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	OC(=O)C(=O)CC(=O)c1cccc(Br)c1
OpenEye OEToolkits 1.7.2	c1cc(cc(c1)Br)C(=O)CC(=O)C(=O)O
ACDLabs 12.01	O=C(c1cc(Br)ccc1)CC(=O)C(=O)O

Name:

4-(3-bromophenyl)-2,4-dioxobutanoic acid

ZINC:

ZINC000013475017

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).