BioLiP

PDB

BioLiP

PDB CCD ID:

3JN

Number of entries in BioLiP:

Chemical formula:

C12 H10 O6

InChI:

InChI=1S/C12H10O6/c13-9(14)6-2-4-7-3-1-5-8(11(15)16)10(7)12(17)18/h1-5H,6H2,(H,13,14)(H,15,16)(H,17,18)/b4-2+

InChIKey:

IVICCMHKRTYMTD-DUXPYHPUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)C\C=C\c1cccc(C(O)=O)c1C(O)=O
CACTVS 3.385	OC(=O)CC=Cc1cccc(C(O)=O)c1C(O)=O
OpenEye OEToolkits 1.7.6	c1cc(c(c(c1)C(=O)O)C(=O)O)C=CCC(=O)O
OpenEye OEToolkits 1.7.6	c1cc(c(c(c1)C(=O)O)C(=O)O)/C=C/CC(=O)O
ACDLabs 12.01	O=C(O)C/C=C/c1cccc(C(=O)O)c1C(=O)O

Name:

3-[(1E)-3-carboxyprop-1-en-1-yl]benzene-1,2-dicarboxylic acid;
3-carboxy-propenyl-phthalic acid

ZINC:

ZINC000204184464

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).