BioLiP

PDB

BioLiP

PDB CCD ID:

A1ABK

Number of entries in BioLiP:

Chemical formula:

C13 H17 N O5 S

InChI:

InChI=1S/C13H17NO5S/c1-3-10-13(16)9-6-4-5-7-11(9)20(17,18)14(10)8-12(15)19-2/h4-7,10,13,16H,3,8H2,1-2H3/t10-,13+/m1/s1

InChIKey:

UMEAPODGVBXJKU-MFKMUULPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC1C(c2ccccc2S(=O)(=O)N1CC(=O)OC)O
OpenEye OEToolkits 2.0.7	CC[C@@H]1[C@H](c2ccccc2S(=O)(=O)N1CC(=O)OC)O
CACTVS 3.385	CC[CH]1[CH](O)c2ccccc2[S](=O)(=O)N1CC(=O)OC
CACTVS 3.385	CC[C@@H]1[C@@H](O)c2ccccc2[S](=O)(=O)N1CC(=O)OC
ACDLabs 12.01	O=C(OC)CN1C(CC)C(O)c2ccccc2S1(=O)=O

Name:

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

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).