BioLiP

PDB

BioLiP

PDB CCD ID:

IBU

Number of entries in BioLiP:

Chemical formula:

C5 H10 O3

InChI:

InChI=1S/C5H10O3/c1-4(2)3-8-5(6)7/h4H,3H2,1-2H3,(H,6,7)

InChIKey:

QRAFJHXNLQTXQW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC(C)COC(O)=O
OpenEye OEToolkits 1.5.0	CC(C)COC(=O)O
ACDLabs 10.04	O=C(O)OCC(C)C

Name:

2-methylpropyl hydrogen carbonate

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).