BioLiP

PDB

BioLiP

PDB CCD ID:

A1I8R

Number of entries in BioLiP:

Chemical formula:

C4 H9 N O2

InChI:

InChI=1S/C4H9NO2/c1-5-3-2-4(6)7/h5H,2-3H2,1H3,(H,6,7)

InChIKey:

VDIPNVCWMXZNFY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNCCC(O)=O
OpenEye OEToolkits 2.0.7	CNCCC(=O)O

Name:

N-methyl-beta-alanine

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).