BioLiP

PDB

BioLiP

PDB CCD ID:

A1ABJ

Number of entries in BioLiP:

Chemical formula:

C10 H13 N O4 S

InChI:

InChI=1S/C10H13NO4S/c12-6-5-11-7-9(13)8-3-1-2-4-10(8)16(11,14)15/h1-4,9,12-13H,5-7H2/t9-/m0/s1

InChIKey:

JXKGNMMMIUVTPS-VIFPVBQESA-N

SMILES:

Software	SMILES
ACDLabs 12.01	OC1CN(CCO)S(=O)(=O)c2ccccc21
CACTVS 3.385	OCCN1C[C@H](O)c2ccccc2[S]1(=O)=O
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)C(CN(S2(=O)=O)CCO)O
CACTVS 3.385	OCCN1C[CH](O)c2ccccc2[S]1(=O)=O
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)[C@H](CN(S2(=O)=O)CCO)O

Name:

(4R)-4-hydroxy-2-(2-hydroxyethyl)-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).