BioLiP

PDB

BioLiP

PDB CCD ID:

0GY

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/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/b3-2+,4-1-

InChIKey:

QWLUKZXOQAQUFQ-NAOWAUKJSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)C(\O)=C\C(\C(=O)O)=C/C(=O)O
OpenEye OEToolkits 1.7.6	C(=C(C=C(C(=O)O)O)C(=O)O)C(=O)O
CACTVS 3.370	OC(=O)C=C(C=C(O)C(O)=O)C(O)=O
CACTVS 3.370	OC(=O)\C=C(/C=C(O)/C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6	C(=C(\C=C(\C(=O)O)/O)/C(=O)O)\C(=O)O

Name:

(1E,3Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic acid

ZINC:

ZINC000100085022

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).