BioLiP

PDB

BioLiP

PDB CCD ID:

ICI

Number of entries in BioLiP:

Chemical formula:

C6 H8 O7

InChI:

InChI=1/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4+/m0/s1/f/h7,10,12H

InChIKey:

ODBLHEXUDAPZAU-AORVBZGWDC

SMILES:

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

Name:

ISOCITRIC ACID

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).