BioLiP

PDB

BioLiP

PDB CCD ID:

NQM

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/h2H,1H2,(H,9,10)(H,11,12)(H,13,14)/b3-2+

InChIKey:

ODTDYYZJDQGKQT-NSCUHMNNSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)C=C(CC(=O)C(O)=O)C(O)=O
ACDLabs 12.01	O=C(C(CC(=C/C(O)=O)\C(O)=O)=O)O
OpenEye OEToolkits 2.0.7	C(/C(=C\C(=O)O)/C(=O)O)C(=O)C(=O)O
OpenEye OEToolkits 2.0.7	C(C(=CC(=O)O)C(=O)O)C(=O)C(=O)O
CACTVS 3.385	OC(=O)\C=C(CC(=O)C(O)=O)\C(O)=O

Name:

(1E)-4-oxobut-1-ene-1,2,4-tricarboxylic 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).