AL2

3,4-DIHYDRO-4-HYDROXY-2-(4-METHOXYPHENYL)-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE

Created:1999-07-08
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count38
Chiral Atom Count1
Bond Count40
Aromatic Bond Count11
2D diagram of AL2

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Chemical Component Summary

Name3,4-DIHYDRO-4-HYDROXY-2-(4-METHOXYPHENYL)-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE
SynonymsAL5424
Systematic Name (OpenEye OEToolkits)(2S,4R)-4-hydroxy-2-(4-methoxyphenyl)-1,1-dioxo-3,4-dihydrothieno[4,5-e][1,2]thiazine-6-sulfonamide
FormulaC13 H14 N2 O6 S3
Molecular Weight390.455
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=S(=O)(c1sc3c(c1)C(O)CN(c2ccc(OC)cc2)S3(=O)=O)N
SMILESCACTVS3.341COc1ccc(cc1)N2C[CH](O)c3cc(sc3[S]2(=O)=O)[S](N)(=O)=O
SMILESOpenEye OEToolkits1.5.0COc1ccc(cc1)N2CC(c3cc(sc3S2(=O)=O)S(=O)(=O)N)O
Canonical SMILESCACTVS3.341 COc1ccc(cc1)N2C[C@H](O)c3cc(sc3[S]2(=O)=O)[S](N)(=O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 COc1ccc(cc1)[N@@]2C[C@@H](c3cc(sc3S2(=O)=O)S(=O)(=O)N)O
InChIInChI1.03 InChI=1S/C13H14N2O6S3/c1-21-9-4-2-8(3-5-9)15-7-11(16)10-6-12(23(14,17)18)22-13(10)24(15,19)20/h2-6,11,16H,7H2,1H3,(H2,14,17,18)/t11-/m0/s1
InChIKeyInChI1.03 ZWTSOJQGEWPWGO-NSHDSACASA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB01964 
NameAL5424
Groups experimental
SynonymsAL5424

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
NameTarget SequencePharmacological ActionActions
Carbonic anhydrase 2MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVS...unknowninhibitor
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 444612