BioLiP

PDB

BioLiP

PDB CCD ID:

A1ABV

Number of entries in BioLiP:

Chemical formula:

C11 H15 N O3 S

InChI:

InChI=1S/C11H15NO3S/c1-8(2)12-7-10(13)9-5-3-4-6-11(9)16(12,14)15/h3-6,8,10,13H,7H2,1-2H3/t10-/m1/s1

InChIKey:

POZDFSDLONLUBY-SNVBAGLBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)N1C[C@H](c2ccccc2S1(=O)=O)O
OpenEye OEToolkits 2.0.7	CC(C)N1CC(c2ccccc2S1(=O)=O)O
CACTVS 3.385	CC(C)N1C[CH](O)c2ccccc2[S]1(=O)=O
ACDLabs 12.01	CC(C)N1CC(O)c2ccccc2S1(=O)=O
CACTVS 3.385	CC(C)N1C[C@@H](O)c2ccccc2[S]1(=O)=O

Name:

(4S)-4-hydroxy-2-(propan-2-yl)-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).