BioLiP

PDB

BioLiP

PDB CCD ID:

ACB

Number of entries in BioLiP:

Chemical formula:

C5 H9 N O4

InChI:

InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3+/m0/s1

InChIKey:

LXRUAYBIUSUULX-STHAYSLISA-N

SMILES:

Software	SMILES
CACTVS 3.370	C[C@@H]([C@@H](N)C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.2	CC(C(C(=O)O)N)C(=O)O
CACTVS 3.370	C[CH]([CH](N)C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.2	C[C@@H]([C@H](C(=O)O)N)C(=O)O
ACDLabs 12.01	O=C(O)C(N)C(C(=O)O)C

Name:

3-METHYL-BETA-D-ASPARTIC ACID;
(3S)-3-methyl-D-aspartic acid;
D-METHYL ASPARTIC ACID

DrugBank:

DB04313

ZINC:

ZINC000001677332

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).