BioLiP

PDB

BioLiP

PDB CCD ID:

A1JEO

Number of entries in BioLiP:

Chemical formula:

C12 H17 N O4 S

InChI:

InChI=1S/C12H17NO4S/c1-18(14,15)12-4-2-10(3-5-12)17-11-8-13-6-7-16-9-11/h2-5,11,13H,6-9H2,1H3

InChIKey:

SZSFGBSJCMXRFJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CS(=O)(=O)c1ccc(cc1)OC2CNCCOC2
OpenEye OEToolkits 2.0.7	CS(=O)(=O)c1ccc(cc1)O[C@@H]2CNCCOC2
CACTVS 3.385	C[S](=O)(=O)c1ccc(O[CH]2CNCCOC2)cc1
CACTVS 3.385	C[S](=O)(=O)c1ccc(O[C@@H]2CNCCOC2)cc1

Name:

(6~{R})-6-(4-methylsulfonylphenoxy)-1,4-oxazepane

ChEMBL:

CHEMBL4916673

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).