BioLiP

PDB

BioLiP

PDB CCD ID:

T1Y

Number of entries in BioLiP:

Chemical formula:

C12 H15 F N2 O3 S

InChI:

InChI=1S/C12H15FN2O3S/c1-10(16)14-5-7-15(8-6-14)19(17,18)12-4-2-3-11(13)9-12/h2-4,9H,5-8H2,1H3

InChIKey:

XHJTYTNVOUGFFA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)N1CCN(CC1)S(=O)(=O)c2cccc(c2)F
CACTVS 3.385	CC(=O)N1CCN(CC1)[S](=O)(=O)c2cccc(F)c2
ACDLabs 12.01	N2(CCN(S(c1cccc(c1)F)(=O)=O)CC2)C(=O)C

Name:

1-{4-[(3-fluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one

ZINC:

ZINC000012899778

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).