BioLiP

PDB

BioLiP

PDB CCD ID:

V1A

Number of entries in BioLiP:

Chemical formula:

C8 H15 N2 O3 S2

InChI:

InChI=1S/C8H16N2O3S2/c1-7(2)6(14-15(5,12)13)9-8(3,4)10(7)11/h11H,1-5H3

InChIKey:

GGUBULNJTWFONN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC1(C(=NC(N1[O])(C)C)SS(=O)(=O)C)C
CACTVS 3.370	CC1(C)N=C(S[S](C)(=O)=O)C(C)(C)N1[O]
ACDLabs 12.01	ON1C(C(SS(=O)(=O)C)=NC1(C)C)(C)C

Name:

S-(1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-imidazol-4-yl) methanesulfonothioate

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).