BioLiP

PDB

BioLiP

PDB CCD ID:

CJE

Number of entries in BioLiP:

Chemical formula:

C7 H12 O3

InChI:

InChI=1S/C7H12O3/c1-4-10-7(9)5(2)6(3)8/h5H,4H2,1-3H3/t5-/m1/s1

InChIKey:

FNENWZWNOPCZGK-RXMQYKEDSA-N

SMILES:

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

Name:

ethyl (2~{R})-2-methyl-3-oxidanylidene-butanoate

ZINC:

ZINC000002534764

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).