BioLiP

PDB

BioLiP

PDB CCD ID:

A1H5F

Number of entries in BioLiP:

Chemical formula:

C15 H15 Cl F4 N2 O4 S

InChI:

InChI=1S/C15H15ClF4N2O4S/c16-6-13(23)21-7-14(8-21)9-22(3-4-26-14)27(24,25)10-1-2-11(12(17)5-10)15(18,19)20/h1-2,5H,3-4,6-9H2

InChIKey:

ZXALZVBAWGGXDI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(cc1S(=O)(=O)N2CCOC3(C2)CN(C3)C(=O)CCl)F)C(F)(F)F
CACTVS 3.385	Fc1cc(ccc1C(F)(F)F)[S](=O)(=O)N2CCOC3(CN(C3)C(=O)CCl)C2

Name:

2-chloranyl-1-[8-[3-fluoranyl-4-(trifluoromethyl)phenyl]sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]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).