BioLiP

PDB

BioLiP

PDB CCD ID:

3JM

Number of entries in BioLiP:

Chemical formula:

C11 H10 O6

InChI:

InChI=1S/C11H10O6/c12-8(13)5-4-6-2-1-3-7(10(14)15)9(6)11(16)17/h1-3H,4-5H2,(H,12,13)(H,14,15)(H,16,17)

InChIKey:

KVTUASDNLLIPPQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)c1cccc(c1C(=O)O)CCC(=O)O
OpenEye OEToolkits 1.7.6	c1cc(c(c(c1)C(=O)O)C(=O)O)CCC(=O)O
CACTVS 3.385	OC(=O)CCc1cccc(C(O)=O)c1C(O)=O

Name:

3-(2-carboxyethyl)benzene-1,2-dicarboxylic acid;
3-carboxy-ethyl-phthalic acid

ZINC:

ZINC000219657871

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).