BioLiP

PDB

BioLiP

PDB CCD ID:

JQ7

Number of entries in BioLiP:

Chemical formula:

C10 H12 N2 O4 S

InChI:

InChI=1S/C10H12N2O4S/c11-10(14)6-12-5-8(13)7-3-1-2-4-9(7)17(12,15)16/h1-4,8,13H,5-6H2,(H2,11,14)/t8-/m0/s1

InChIKey:

BCYNBASAOBNZAN-QMMMGPOBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=O)CN1C[C@H](O)c2ccccc2[S]1(=O)=O
ACDLabs 12.01	c1cccc2c1C(CN(CC(N)=O)S2(=O)=O)O
CACTVS 3.385	NC(=O)CN1C[CH](O)c2ccccc2[S]1(=O)=O
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)[C@H](CN(S2(=O)=O)CC(=O)N)O
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)C(CN(S2(=O)=O)CC(=O)N)O

Name:

2-[(4R)-4-hydroxy-1,1-dioxo-3,4-dihydro-1lambda~6~,2-benzothiazin-2(1H)-yl]acetamide

ZINC:

ZINC000299850190

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).