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BioLiP

PDB CCD ID: INQ
Number of entries in BioLiP: 1
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:
SoftwareSMILES
CACTVS 3.341N[S](=O)(=O)c1sc2c(C=C(CN3CCOCC3)N(c4cccc(O)c4)[S]2(=O)=O)c1
ACDLabs 10.04O=S(=O)(c1sc3c(c1)C=C(N(c2cccc(O)c2)S3(=O)=O)CN4CCOCC4)N
OpenEye OEToolkits 1.5.0c1cc(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, Peter L 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).

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