BioLiP

PDB

BioLiP

PDB CCD ID:

INQ

Number of entries in BioLiP:

Chemical formula:

C17 H19 N3 O6 S3

InChI:

InChI=1S/C17H19N3O6S3/c18-28(22,23)16-9-12-8-14(11-19-4-6-26-7-5-19)20(29(24,25)17(12)27-16)13-2-1-3-15(21)10-13/h1-3,8-10,21H,4-7,11H2,(H2,18,22,23)

InChIKey:

PZLYYZPXSSNGJS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	N[S](=O)(=O)c1sc2c(C=C(CN3CCOCC3)N(c4cccc(O)c4)[S]2(=O)=O)c1
ACDLabs 10.04	O=S(=O)(c1sc3c(c1)C=C(N(c2cccc(O)c2)S3(=O)=O)CN4CCOCC4)N
OpenEye OEToolkits 1.5.0	c1cc(cc(c1)O)N2C(=Cc3cc(sc3S2(=O)=O)S(=O)(=O)N)CN4CCOCC4

Name:

6-[N-(3-HYDROXY-PHENYL)-3-(MORPHOLIN-4-YLMETHYL)-2H-THIENO[3,2-E]-1,2-THIAZINE-1,1,-DIOXIDE]-SULFONAMIDE;
AL-6619;
[2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE;
2-(3-HYDROXYPHENYL)-3-(4-MORPHOLINYL)-;
1,1-DIOXIDE]

ChEMBL:

CHEMBL353861

DrugBank:

DB03262

ZINC:

ZINC000012503368

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).