BioLiP

PDB

BioLiP

PDB CCD ID:

T8D

Number of entries in BioLiP:

Chemical formula:

C10 H13 Cl N2 O3 S2

InChI:

InChI=1S/C10H13ClN2O3S2/c1-8(14)12-4-6-13(7-5-12)18(15,16)10-3-2-9(11)17-10/h2-3H,4-7H2,1H3

InChIKey:

LFGOPTUHDODAIB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)N1CCN(CC1)S(=O)(=O)c2ccc(s2)Cl
CACTVS 3.385	CC(=O)N1CCN(CC1)[S](=O)(=O)c2sc(Cl)cc2
ACDLabs 12.01	N1(CCN(CC1)C(C)=O)S(c2ccc(s2)Cl)(=O)=O

Name:

1-{4-[(5-chlorothiophen-2-yl)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).