BioLiP

PDB

BioLiP

PDB CCD ID:

WQE

Number of entries in BioLiP:

Chemical formula:

C15 H17 Br Cl F N2 O3 S

InChI:

InChI=1S/C15H17BrClFN2O3S/c16-12-3-2-11(6-13(12)18)24(22,23)20-5-1-4-15(10-20)8-19(9-15)14(21)7-17/h2-3,6H,1,4-5,7-10H2

InChIKey:

UASFTGYOOMVYPB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1cc(ccc1Br)[S](=O)(=O)N2CCCC3(CN(C3)C(=O)CCl)C2
OpenEye OEToolkits 2.0.7	c1cc(c(cc1S(=O)(=O)N2CCCC3(C2)CN(C3)C(=O)CCl)F)Br

Name:

1-[8-(4-bromanyl-3-fluoranyl-phenyl)sulfonyl-2,8-diazaspiro[3.5]nonan-2-yl]-2-chloranyl-ethanone

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).