BioLiP

PDB

BioLiP

PDB CCD ID:

HJV

Number of entries in BioLiP:

Chemical formula:

C6 H12 N2 O3

InChI:

InChI=1S/C6H12N2O3/c1-8-4(6(10)11)2-3-5(7)9/h4,8H,2-3H2,1H3,(H2,7,9)(H,10,11)/t4-/m1/s1

InChIKey:

KSZFSNZOGAXEGH-SCSAIBSYSA-N

SMILES:

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

Name:

N~2~-methyl-D-glutamine

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).