BioLiP

PDB

BioLiP

PDB CCD ID:

T71

Number of entries in BioLiP:

Chemical formula:

C14 H20 N2 O3 S

InChI:

InChI=1S/C14H20N2O3S/c1-11-4-5-12(2)14(10-11)20(18,19)16-8-6-15(7-9-16)13(3)17/h4-5,10H,6-9H2,1-3H3

InChIKey:

ISTPGRLEOGSGGV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)N1CCN(CC1)[S](=O)(=O)c2cc(C)ccc2C
OpenEye OEToolkits 2.0.7	Cc1ccc(c(c1)S(=O)(=O)N2CCN(CC2)C(=O)C)C
ACDLabs 12.01	N2(CCN(S(c1c(ccc(c1)C)C)(=O)=O)CC2)C(C)=O

Name:

1-{4-[(2,5-dimethylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one

ZINC:

ZINC000005120545

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).