BioLiP

PDB

BioLiP

PDB CCD ID:

N81

Number of entries in BioLiP:

Chemical formula:

C6 H8 O7

InChI:

InChI=1S/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

InChIKey:

ODBLHEXUDAPZAU-OKKQSCSOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	C([C@@H]([C@@H](C(=O)O)O)C(=O)O)C(=O)O
ACDLabs 12.01	OC(C(CC(O)=O)C(O)=O)C(O)=O
CACTVS 3.385	O[C@@H]([C@H](CC(O)=O)C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6	C(C(C(C(=O)O)O)C(=O)O)C(=O)O
CACTVS 3.385	O[CH]([CH](CC(O)=O)C(O)=O)C(O)=O

Name:

3-carboxy-2,3-dideoxy-D-erythro-pentaric acid

DrugBank:

DB01727

ZINC:

ZINC000000895175

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).