BioLiP

PDB

BioLiP

PDB CCD ID:

6EM

Number of entries in BioLiP:

Chemical formula:

C7 H17 N2 O

InChI:

InChI=1S/C7H16N2O/c1-5-6(7(8)10)9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1/t6-/m0/s1

InChIKey:

LPOFDMFKBRMZLU-LURJTMIESA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	CC[C@@H](C(=O)N)[N+](C)(C)C
CACTVS 3.385	CC[C@@H](C(N)=O)[N+](C)(C)C
ACDLabs 12.01 OpenEye OEToolkits 2.0.4	CCC(C(=O)N)[N+](C)(C)C
CACTVS 3.385	CC[CH](C(N)=O)[N+](C)(C)C

Name:

(2S)-1-amino-N,N,N-trimethyl-1-oxobutan-2-aminium

ZINC:

ZINC000584904739

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).