BioLiP

PDB

BioLiP

PDB CCD ID:

8TY

Number of entries in BioLiP:

Chemical formula:

C7 H14 N2 O3 S

InChI:

InChI=1S/C7H14N2O3S/c1-7(10)8-3-5-9(6-4-8)13(2,11)12/h3-6H2,1-2H3

InChIKey:

WGERBPBMMIAXAM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(=O)N1CCN(CC1)S(=O)(=O)C
CACTVS 3.385	CC(=O)N1CCN(CC1)[S](C)(=O)=O
ACDLabs 12.01	N1(C(C)=O)CCN(CC1)S(C)(=O)=O

Name:

1-[4-(methylsulfonyl)piperazin-1-yl]ethan-1-one

ZINC:

ZINC000041864328

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).