BioLiP

PDB

BioLiP

PDB CCD ID:

4MM

Number of entries in BioLiP:

Chemical formula:

C8 H18 N O2 S

InChI:

InChI=1S/C8H17NO2S/c1-9(2,3)7(8(10)11)5-6-12-4/h7H,5-6H2,1-4H3/p+1/t7-/m0/s1

InChIKey:

LIOVZIQCHLSVBO-ZETCQYMHSA-O

SMILES:

Software	SMILES
CACTVS 3.385	CSCC[CH](C(O)=O)[N+](C)(C)C
OpenEye OEToolkits 1.7.6	C[N+](C)(C)C(CCSC)C(=O)O
CACTVS 3.385	CSCC[C@@H](C(O)=O)[N+](C)(C)C
OpenEye OEToolkits 1.7.6	C[N+](C)(C)[C@@H](CCSC)C(=O)O
ACDLabs 12.01	CSCCC([N+](C)(C)C)C(=O)O

Name:

N,N,N-trimethylmethionine;
(1S)-1-carboxy-N,N,N-trimethyl-3-(methylsulfanyl)propan-1-aminium

ZINC:

ZINC000058638577

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).