BioLiP

PDB

BioLiP

PDB CCD ID:

MBH

Number of entries in BioLiP:

Chemical formula:

C10 H15 N2 O2

InChI:

InChI=1S/C10H14N2O2/c1-12(11,8-10(13)14)7-9-5-3-2-4-6-9/h2-6H,7-8,11H2,1H3/p+1/t12-/m1/s1

InChIKey:

NDSXGEJMQJHFMW-GFCCVEGCSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	C[N+](Cc1ccccc1)(CC(=O)O)N
CACTVS 3.370	C[N+](N)(CC(O)=O)Cc1ccccc1
CACTVS 3.370	C[N@+](N)(CC(O)=O)Cc1ccccc1
ACDLabs 12.01	O=C(O)C[N+](N)(Cc1ccccc1)C
OpenEye OEToolkits 1.7.0	C[N@@+](Cc1ccccc1)(CC(=O)O)N

Name:

(1R)-1-benzyl-1-(carboxymethyl)-1-methyldiazanium

ZINC:

ZINC000263620787

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).