BioLiP

PDB

BioLiP

PDB CCD ID:

L6L

Number of entries in BioLiP:

Chemical formula:

C19 H27 F3 N2 O2 S2

InChI:

InChI=1S/C19H27F3N2O2S2/c1-23(2)11-13-28-27-12-6-17(25)24-9-7-18(26,8-10-24)15-4-3-5-16(14-15)19(20,21)22/h3-5,14,26H,6-13H2,1-2H3

InChIKey:

ODOXOFKRBGHUGR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CN(C)CCSSCCC(=O)N1CCC(CC1)(c2cccc(c2)C(F)(F)F)O
CACTVS 3.385	CN(C)CCSSCCC(=O)N1CCC(O)(CC1)c2cccc(c2)C(F)(F)F

Name:

3-[2-(dimethylamino)ethyldisulfanyl]-1-[4-oxidanyl-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one

ZINC:

ZINC000618007762

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).