BioLiP

PDB

BioLiP

PDB CCD ID:

NSN

Number of entries in BioLiP:

Chemical formula:

C7 H11 N3 O4

InChI:

InChI=1S/C7H11N3O4/c1-3(6(8)13)10-4(7(9)14)2-5(11)12/h4H,2H2,1H3,(H2,8,13)(H2,9,14)(H,11,12)/b10-3+/t4-/m0/s1

InChIKey:

YZKQNDLOQTXCHV-BNTYAIEMSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC(=[NH+][CH](CC([O-])=O)C(N)=O)C(N)=O
ACDLabs 10.04	[O-]C(=O)CC(/[NH+]=C(/C(=O)N)C)C(=O)N
OpenEye OEToolkits 1.5.0	CC(=[NH+]C(CC(=O)[O-])C(=O)N)C(=O)N
CACTVS 3.341	CC(=[NH+][C@@H](CC([O-])=O)C(N)=O)C(N)=O
OpenEye OEToolkits 1.5.0	CC(=[NH+][C@@H](CC(=O)[O-])C(=O)N)C(=O)N

Name:

N~2~-(2-AMINO-1-METHYL-2-OXOETHYLIDENE)ASPARAGINATE

ZINC:

ZINC000058638732

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).