BioLiP

PDB

BioLiP

PDB CCD ID:

WQ0

Number of entries in BioLiP:

Chemical formula:

C14 H17 Br Cl F N2 O3 S

InChI:

InChI=1S/C14H17BrClFN2O3S/c15-12-2-1-11(7-13(12)17)23(21,22)19-5-3-10(4-6-19)9-18-14(20)8-16/h1-2,7,10H,3-6,8-9H2,(H,18,20)

InChIKey:

SCQFBPIJVIGIAH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(cc1S(=O)(=O)N2CCC(CC2)CNC(=O)CCl)F)Br
CACTVS 3.385	Fc1cc(ccc1Br)[S](=O)(=O)N2CCC(CC2)CNC(=O)CCl

Name:

~{N}-[[1-(4-bromanyl-3-fluoranyl-phenyl)sulfonylpiperidin-4-yl]methyl]-2-chloranyl-ethanamide

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).