BioLiP

PDB

BioLiP

PDB CCD ID:

0A6

Number of entries in BioLiP:

Chemical formula:

C6 H10 O5

InChI:

InChI=1S/C6H10O5/c1-2-11-6(10)4(7)3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)/t4-/m1/s1

InChIKey:

FHHFKGGCXNOIAY-SCSAIBSYSA-N

SMILES:

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

Name:

(3R)-4-ethoxy-3-hydroxy-4-oxobutanoic 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).