BioLiP

PDB

BioLiP

PDB CCD ID:

A1ABX

Number of entries in BioLiP:

Chemical formula:

C11 H15 N O4 S

InChI:

InChI=1S/C11H15NO4S/c1-16-10-8-12(6-7-13)17(14,15)11-5-3-2-4-9(10)11/h2-5,10,13H,6-8H2,1H3/t10-/m0/s1

InChIKey:

FONIBLSHTNENTL-JTQLQIEISA-N

SMILES:

Software	SMILES
ACDLabs 12.01	COC1CN(CCO)S(=O)(=O)c2ccccc21
CACTVS 3.385	CO[CH]1CN(CCO)[S](=O)(=O)c2ccccc12
CACTVS 3.385	CO[C@H]1CN(CCO)[S](=O)(=O)c2ccccc12
OpenEye OEToolkits 2.0.7	COC1CN(S(=O)(=O)c2c1cccc2)CCO
OpenEye OEToolkits 2.0.7	CO[C@H]1CN(S(=O)(=O)c2c1cccc2)CCO

Name:

(4R)-2-(2-hydroxyethyl)-4-methoxy-3,4-dihydro-1lambda~6~,2-benzothiazine-1,1(2H)-dione

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).