BioLiP

PDB

BioLiP

PDB CCD ID:

T3G

Number of entries in BioLiP:

Chemical formula:

C12 H14 F2 N2 O3 S

InChI:

InChI=1S/C12H14F2N2O3S/c1-9(17)15-5-7-16(8-6-15)20(18,19)12-10(13)3-2-4-11(12)14/h2-4H,5-8H2,1H3

InChIKey:

IQKBRWMUAKOXSG-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N2(CCN(S(c1c(cccc1F)F)(=O)=O)CC2)C(=O)C
CACTVS 3.385	CC(=O)N1CCN(CC1)[S](=O)(=O)c2c(F)cccc2F
OpenEye OEToolkits 2.0.7	CC(=O)N1CCN(CC1)S(=O)(=O)c2c(cccc2F)F

Name:

1-{4-[(2,6-difluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one

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).