BioLiP

PDB

BioLiP

PDB CCD ID:

MTN

Number of entries in BioLiP:

Chemical formula:

C10 H18 N O3 S2

InChI:

InChI=1S/C10H19NO3S2/c1-9(2)6-8(7-15-16(5,13)14)10(3,4)11(9)12/h6,12H,7H2,1-5H3

InChIKey:

MXZPGYFBZHBAQM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CC1(C)C=C(CS[S](C)(=O)=O)C(C)(C)N1[O]
OpenEye OEToolkits 1.7.2	CC1(C=C(C(N1[O])(C)C)CSS(=O)(=O)C)C
ACDLabs 12.01	ON1C(C=C(CSS(=O)(=O)C)C1(C)C)(C)C

Name:

S-[(1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate;
MTSL

DrugBank:

DB08217

ZINC:

ZINC000002569540

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).