BioLiP

PDB

BioLiP

PDB CCD ID:

O3D

Number of entries in BioLiP:

Chemical formula:

C9 H13 N O3 S

InChI:

InChI=1S/C9H13NO3S/c11-14(12)6-3-10(4-7-14)8-9-2-1-5-13-9/h1-2,5H,3-4,6-8H2

InChIKey:

AEOGPIJVSQTAII-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(oc1)CN2CCS(=O)(=O)CC2
ACDLabs 12.01	N1(CCS(CC1)(=O)=O)Cc2ccco2
CACTVS 3.385	O=[S]1(=O)CCN(CC1)Cc2occc2

Name:

4-[(furan-2-yl)methyl]-1lambda~6~,4-thiazinane-1,1-dione

ZINC:

ZINC000019851827

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).