BioLiP

PDB

BioLiP

PDB CCD ID:

R1B

Number of entries in BioLiP:

Chemical formula:

C11 H20 N O3 S2

InChI:

InChI=1S/C11H21NO3S2/c1-8-9(7-16-17(6,14)15)11(4,5)12(13)10(8,2)3/h13H,7H2,1-6H3

InChIKey:

MMNQHAFLTLSLNX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC1=C(C(N(C1(C)C)[O])(C)C)CSS(=O)(=O)C
CACTVS 3.370	CC1=C(CS[S](C)(=O)=O)C(C)(C)N([O])C1(C)C
ACDLabs 12.01	ON1C(C(=C(CSS(=O)(=O)C)C1(C)C)C)(C)C

Name:

S-[(1-oxyl-2,2,4,5,5-pentamethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate

ZINC:

ZINC000065748364

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).