BioLiP

PDB

BioLiP

PDB CCD ID:

ITM

Number of entries in BioLiP:

Chemical formula:

C6 H7 Mg O7

InChI:

InChI=1/C6H7O7.Mg.H/c7-3(8)1-2(5(10)11)4(9)6(12)13;;/h2,4H,1H2,(H,7,8)(H,10,11)(H,12,13);;/q-1;+1;/t2-,4+;;/m0../s1/f/h7,10,12H;;/rC6H8MgO7/c7-14-4(6(12)13)2(5(10)11)1-3(8)9/h2,4,7H,1H2,(H,8,9)(H,10,11)(H,12,13)/t2-,4+/m0/s1/f/h8,10,12H

InChIKey:

ZPKZISNKTMHFGE-CRPIMXSRDP

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C([C@@H]([C@H](C(=O)O)O[Mg])C(=O)O)C(=O)O
CACTVS 3.341	OC(=O)C[C@@H]([C@@H](O[Mg])C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0	C(C(C(C(=O)O)O[Mg])C(=O)O)C(=O)O
CACTVS 3.341	OC(=O)C[CH]([CH](O[Mg])C(O)=O)C(O)=O

Name:

ISOCITRIC ACID-MAGNESIUM COMPLEX

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).