BioLiP

PDB

BioLiP

PDB CCD ID:

HJ7

Number of entries in BioLiP:

Chemical formula:

C7 H6 O7

InChI:

InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,9,10)(H,11,12)(H,13,14)/b3-1-

InChIKey:

POTZSFVTPSBXLW-IWQZZHSRSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)CC(=CC(=O)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6	C(C(=CC(=O)C(=O)O)C(=O)O)C(=O)O
CACTVS 3.385	OC(=O)CC(=C/C(=O)C(O)=O)/C(O)=O
OpenEye OEToolkits 2.0.6	C(/C(=C/C(=O)C(=O)O)/C(=O)O)C(=O)O
ACDLabs 12.01	C(\C=C(\CC(O)=O)C(O)=O)(=O)C(O)=O

Name:

(2Z)-4-oxobut-2-ene-1,2,4-tricarboxylic acid;
(3Z)-2-keto-4-carboxy-3-hexenedioate

ZINC:

ZINC000001530142

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).