BioLiP

PDB

BioLiP

PDB CCD ID:

3EE

Number of entries in BioLiP:

Chemical formula:

C10 H9 N O4

InChI:

InChI=1S/C10H9NO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5,11H2,(H,14,15)

InChIKey:

CAOVWYZQMPNAFJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(c1ccccc1N)CC(=O)C(=O)O
CACTVS 3.385	Nc1ccccc1C(=O)CC(=O)C(O)=O
OpenEye OEToolkits 1.7.6	c1ccc(c(c1)C(=O)CC(=O)C(=O)O)N

Name:

4-(2-aminophenyl)-2,4-dioxobutanoic acid

ZINC:

ZINC000030724120

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).