BioLiP

PDB

BioLiP

PDB CCD ID:

K8Y

Number of entries in BioLiP:

Chemical formula:

C12 H11 N O7

InChI:

InChI=1S/C12H11NO7/c14-9(3-4-10(15)16)13-6-1-2-7(11(17)18)8(5-6)12(19)20/h1-2,5H,3-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)

InChIKey:

JVZSGTXFIVTSIN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)CCC(=O)Nc1ccc(C(O)=O)c(c1)C(O)=O
ACDLabs 12.01	c1c(cc(C(O)=O)c(C(O)=O)c1)NC(CCC(O)=O)=O
OpenEye OEToolkits 2.0.6	c1cc(c(cc1NC(=O)CCC(=O)O)C(=O)O)C(=O)O

Name:

4-[(3-carboxypropanoyl)amino]benzene-1,2-dicarboxylic acid

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).