BioLiP

PDB

BioLiP

PDB CCD ID:

U1A

Number of entries in BioLiP:

Chemical formula:

C13 H18 N2 O3 S

InChI:

InChI=1S/C13H18N2O3S/c1-11-3-5-13(6-4-11)19(17,18)15-9-7-14(8-10-15)12(2)16/h3-6H,7-10H2,1-2H3

InChIKey:

RSIVSBAWSQRGLN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)C
CACTVS 3.385	CC(=O)N1CCN(CC1)[S](=O)(=O)c2ccc(C)cc2
ACDLabs 12.01	N1(CCN(CC1)S(c2ccc(cc2)C)(=O)=O)C(=O)C

Name:

1-{4-[(4-methylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one

ZINC:

ZINC000000453311

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).