BioLiP

PDB

BioLiP

PDB CCD ID:

5F0

Number of entries in BioLiP:

Chemical formula:

C5 H9 N O4

InChI:

InChI=1S/C5H9NO4/c1-10-5(9)3(6)2-4(7)8/h3H,2,6H2,1H3,(H,7,8)/t3-/m0/s1

InChIKey:

SWWBMHIMADRNIK-VKHMYHEASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COC(=O)C(CC(=O)O)N
CACTVS 3.385	COC(=O)[CH](N)CC(O)=O
OpenEye OEToolkits 2.0.7	COC(=O)[C@H](CC(=O)O)N
CACTVS 3.385	COC(=O)[C@@H](N)CC(O)=O

Name:

(3~{S})-3-azanyl-4-methoxy-4-oxidanylidene-butanoic acid;
1-methyl isoaspartic acid

ZINC:

ZINC000001709620

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).