BioLiP

PDB

BioLiP

PDB CCD ID:

33X

Number of entries in BioLiP:

Chemical formula:

C4 H9 N O2

InChI:

InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m1/s1

InChIKey:

GDFAOVXKHJXLEI-GSVOUGTGSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN[C@H](C)C(O)=O
OpenEye OEToolkits 1.7.6	C[C@H](C(=O)O)NC
ACDLabs 12.01	O=C(O)C(NC)C
CACTVS 3.385	CN[CH](C)C(O)=O
OpenEye OEToolkits 1.7.6	CC(C(=O)O)NC

Name:

N-methyl-D-alanine

ChEMBL:

CHEMBL5170064

ZINC:

ZINC000003874422

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).