BioLiP

PDB

BioLiP

PDB CCD ID:

WQN

Number of entries in BioLiP:

Chemical formula:

C14 H16 Br Cl N2 O4 S

InChI:

InChI=1S/C14H16BrClN2O4S/c15-11-1-3-12(4-2-11)23(20,21)18-5-6-22-14(10-18)8-17(9-14)13(19)7-16/h1-4H,5-10H2

InChIKey:

JYJPDISSKQJQGN-UHFFFAOYSA-N

SMILES:

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

Name:

1-[8-(4-bromophenyl)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).