BioLiP

PDB

BioLiP

PDB CCD ID:

7CC

Number of entries in BioLiP:

Chemical formula:

C8 H16 N2 O3

InChI:

InChI=1S/C8H16N2O3/c1-3-10(4-2)7(11)5-6(9)8(12)13/h6H,3-5,9H2,1-2H3,(H,12,13)/t6-/m0/s1

InChIKey:

OJVQWQDVWYYNQG-LURJTMIESA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN(CC)C(=O)C[C@H](N)C(O)=O
OpenEye OEToolkits 2.0.6	CCN(CC)C(=O)C[C@@H](C(=O)O)N
CACTVS 3.385	CCN(CC)C(=O)C[CH](N)C(O)=O
OpenEye OEToolkits 2.0.6	CCN(CC)C(=O)CC(C(=O)O)N
ACDLabs 12.01	O=C(O)C(CC(N(CC)CC)=O)N

Name:

N,N-diethyl-L-asparagine

ZINC:

ZINC000258753870

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).