BioLiP

PDB

BioLiP

PDB CCD ID:

DAM

Number of entries in BioLiP:

Chemical formula:

C4 H7 N O2

InChI:

InChI=1S/C4H7NO2/c1-3(5-2)4(6)7/h5H,1H2,2H3,(H,6,7)

InChIKey:

FLEYLGCAQDCGHN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CNC(=C)C(O)=O
ACDLabs 12.01	O=C(O)C(=C)/NC
OpenEye OEToolkits 1.7.0	CNC(=C)C(=O)O

Name:

N-METHYL-ALPHA-BETA-DEHYDROALANINE

DrugBank:

DB03920

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).