BioLiP

PDB

BioLiP

PDB CCD ID:

3MM

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-/m1/s1

InChIKey:

LIOVZIQCHLSVBO-SSDOTTSWSA-O

SMILES:

Software	SMILES
CACTVS 3.341	CSCC[CH](C(O)=O)[N+](C)(C)C
OpenEye OEToolkits 1.5.0	C[N+](C)(C)C(CCSC)C(=O)O
OpenEye OEToolkits 1.5.0	C[N+](C)(C)[C@H](CCSC)C(=O)O
ACDLabs 10.04	O=C(O)C([N+](C)(C)C)CCSC
CACTVS 3.341	CSCC[C@H](C(O)=O)[N+](C)(C)C

Name:

(1R)-1-CARBOXY-N,N,N-TRIMETHYL-3-(METHYLSULFANYL)PROPAN-1-AMINIUM;
N,N,N-TRIMETHYL-L-METHIONINE

ZINC:

ZINC000058638399

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).