BioLiP

PDB

BioLiP

PDB CCD ID:

R1G

Number of entries in BioLiP:

Chemical formula:

C14 H17 F3 N2 O3 S

InChI:

InChI=1S/C14H17F3N2O3S/c1-2-23(20,21)19-9-7-18(8-10-19)11-12-3-5-13(6-4-12)22-14(15,16)17/h2-6H,1,7-11H2

InChIKey:

GHSHTESCNBFZCN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C=CS(=O)(=O)N1CCN(CC1)Cc2ccc(cc2)OC(F)(F)F
ACDLabs 12.01	C(c1ccc(OC(F)(F)F)cc1)N2CCN(CC2)S([C@H]=C)(=O)=O
CACTVS 3.385	FC(F)(F)Oc1ccc(CN2CCN(CC2)[S](=O)(=O)C=C)cc1

Name:

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

ZINC:

ZINC000618017142

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).