BioLiP

PDB

BioLiP

PDB CCD ID:

3UI

Number of entries in BioLiP:

Chemical formula:

C21 H23 Cl F3 N3 O4 S

InChI:

InChI=1S/C21H23ClF3N3O4S/c1-2-33(30,31)19-4-3-16(22)9-15(19)13-27-20(29)14-10-17(28-7-5-26-6-8-28)12-18(11-14)32-21(23,24)25/h3-4,9-12,26H,2,5-8,13H2,1H3,(H,27,29)

InChIKey:

FNPFZOPPAGELAN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCS(=O)(=O)c1ccc(cc1CNC(=O)c2cc(cc(c2)OC(F)(F)F)N3CCNCC3)Cl
CACTVS 3.385	CC[S](=O)(=O)c1ccc(Cl)cc1CNC(=O)c2cc(OC(F)(F)F)cc(c2)N3CCNCC3

Name:

N-[(5-chloranyl-2-ethylsulfonyl-phenyl)methyl]-3-piperazin-1-yl-5-(trifluoromethyloxy)benzamide

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).