BioLiP

PDB

BioLiP

PDB CCD ID:

ATH

Number of entries in BioLiP:

Chemical formula:

C6 H3 O7

InChI:

InChI=1S/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h1,4,9H,(H,7,8)(H,10,11)(H,12,13)/p-3/b2-1+/t4-/m1/s1

InChIKey:

WUUVSJBKHXDKBS-ROFOPDMZSA-K

SMILES:

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

Name:

4-HYDROXY-ACONITATE ION

DrugBank:

DB03964

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).