BioLiP

PDB

BioLiP

PDB CCD ID:

7A2

Number of entries in BioLiP:

Chemical formula:

C6 H8 O8

InChI:

InChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)/t3-,6-/m0/s1

InChIKey:

ZMJBYMUCKBYSCP-DZSWIPIPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C(C(=O)O)C(C(C(=O)O)O)(C(=O)O)O
ACDLabs 12.01	C(CC(C(O)C(O)=O)(C(=O)O)O)(=O)O
CACTVS 3.385	O[CH](C(O)=O)[C](O)(CC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6	C(C(=O)O)[C@]([C@H](C(=O)O)O)(C(=O)O)O
CACTVS 3.385	O[C@@H](C(O)=O)[C@@](O)(CC(O)=O)C(O)=O

Name:

3-C-carboxy-2-deoxy-L-threo-pentaric acid

ZINC:

ZINC000001656424

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).