BioLiP

PDB

BioLiP

PDB CCD ID:

WQT

Number of entries in BioLiP:

Chemical formula:

C14 H16 Cl I N2 O4 S

InChI:

InChI=1S/C14H16ClIN2O4S/c15-7-13(19)17-8-14(9-17)10-18(5-6-22-14)23(20,21)12-3-1-11(16)2-4-12/h1-4H,5-10H2

InChIKey:

GCSBMYJFFNJXJZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	ClCC(=O)N1CC2(C1)CN(CCO2)[S](=O)(=O)c3ccc(I)cc3
OpenEye OEToolkits 2.0.7	c1cc(ccc1S(=O)(=O)N2CCOC3(C2)CN(C3)C(=O)CCl)I

Name:

2-chloranyl-1-[8-(4-iodophenyl)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).