BioLiP

PDB

BioLiP

PDB CCD ID:

WQX

Number of entries in BioLiP:

Chemical formula:

C14 H15 Br Cl F N2 O4 S

InChI:

InChI=1S/C14H15BrClFN2O4S/c15-11-2-1-10(5-12(11)17)24(21,22)19-3-4-23-14(9-19)7-18(8-14)13(20)6-16/h1-2,5H,3-4,6-9H2

InChIKey:

NJOPCZWCJOLIMN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1cc(ccc1Br)[S](=O)(=O)N2CCOC3(CN(C3)C(=O)CCl)C2
OpenEye OEToolkits 2.0.7	c1cc(c(cc1S(=O)(=O)N2CCOC3(C2)CN(C3)C(=O)CCl)F)Br

Name:

1-[8-(4-bromanyl-3-fluoranyl-phenyl)sulfonyl-5-oxa-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).