BioLiP

PDB

BioLiP

PDB CCD ID:

NV8

Number of entries in BioLiP:

Chemical formula:

C21 H23 N3 O3 S

InChI:

InChI=1S/C21H23N3O3S/c25-28(26,17-7-2-1-3-8-17)24-14-6-11-21(24)12-15-23(16-13-21)20-22-18-9-4-5-10-19(18)27-20/h1-5,7-10H,6,11-16H2

InChIKey:

KIKWLYIDCILHAP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)S(=O)(=O)N2CCCC23CCN(CC3)c4nc5ccccc5o4
CACTVS 3.385	O=[S](=O)(N1CCCC12CCN(CC2)c3oc4ccccc4n3)c5ccccc5

Name:

2-[1-(phenylsulfonyl)-1,8-diazaspiro[4.5]decan-8-yl]-1,3-benzoxazole

ChEMBL:

CHEMBL4590386

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).