BioLiP

PDB

BioLiP

PDB CCD ID:

ICA

Number of entries in BioLiP:

Chemical formula:

C6 H7 Ca O7

InChI:

InChI=1S/C6H7O7.Ca.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

InChIKey:

AHEGTOWQUJMCIO-YCWPWOODSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)C[CH]([CH](O[Ca])C(O)=O)C(O)=O
CACTVS 3.385	OC(=O)C[C@@H]([C@@H](O[Ca])C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7	C(C(C(C(=O)O)O[Ca])C(=O)O)C(=O)O
OpenEye OEToolkits 2.0.7	C([C@@H]([C@H](C(=O)O)O[Ca])C(=O)O)C(=O)O

Name:

ISOCITRATE CALCIUM 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).