BioLiP

PDB

BioLiP

PDB CCD ID:

2AS

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-HRFVKAFMSA-N

SMILES:

Software	SMILES
CACTVS 3.352	C[CH]([C]O)[CH](N)[C](O)(=O)=O
CACTVS 3.352	C[C@H]([C]O)[C@H](N)[C](O)(=O)=O
OpenEye OEToolkits 1.7.0	C[C@H]([C]O)[C@@H](C(=O)(=O)O)N
ACDLabs 10.04	O=C(O)C(C)C(N)C(=O)O
OpenEye OEToolkits 1.7.0	CC([C]O)C(C(=O)(=O)O)N

Name:

(2S,3S)-3-methyl-aspartic acid

ChEMBL:

CHEMBL76739

DrugBank:

DB04538

ZINC:

ZINC000000901781

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).