BioLiP

PDB

BioLiP

PDB CCD ID:

R1M

Number of entries in BioLiP:

Chemical formula:

C14 H16 F4 N2 O3 S

InChI:

InChI=1S/C14H16F4N2O3S/c1-2-24(21,22)20-7-5-19(6-8-20)10-11-3-4-13(12(15)9-11)23-14(16,17)18/h2-4,9H,1,5-8,10H2

InChIKey:

WHVCBNZSLXXMMA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1cc(CN2CCN(CC2)[S](=O)(=O)C=C)ccc1OC(F)(F)F
OpenEye OEToolkits 2.0.7	C=CS(=O)(=O)N1CCN(CC1)Cc2ccc(c(c2)F)OC(F)(F)F
ACDLabs 12.01	C1N(CCN(C1)S(/C=C)(=O)=O)Cc2ccc(c(c2)F)OC(F)(F)F

Name:

1-(ethenylsulfonyl)-4-{[3-fluoro-4-(trifluoromethoxy)phenyl]methyl}piperazine

ZINC:

ZINC000618020273

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).