BioLiP

PDB

BioLiP

PDB CCD ID:

TRA

Number of entries in BioLiP:

Chemical formula:

C6 H3 O6

InChI:

InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1+

InChIKey:

GTZCVFVGUGFEME-HNQUOIGGSA-K

SMILES:

Software	SMILES
CACTVS 3.341	[O-]C(=O)CC(=CC([O-])=O)C([O-])=O
CACTVS 3.341	[O-]C(=O)C\C(=C/C([O-])=O)C([O-])=O
ACDLabs 10.04	[O-]C(=O)CC(=C\C([O-])=O)/C(=O)[O-]
OpenEye OEToolkits 1.5.0	C(/C(=C\C(=O)[O-])/C(=O)[O-])C(=O)[O-]
OpenEye OEToolkits 1.5.0	C(C(=CC(=O)[O-])C(=O)[O-])C(=O)[O-]

Name:

ACONITATE ION

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).