BioLiP

PDB

BioLiP

PDB CCD ID:

DXG

Number of entries in BioLiP:

Chemical formula:

C6 H8 O7

InChI:

InChI=1S/C6H10O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2-4,7-9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,3-,4+/m0/s1

InChIKey:

WZLURCXZSPTANB-YVZJFKFKSA-L

SMILES:

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

Name:

4-DEOXYGLUCARATE

DrugBank:

DB03212

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).