P28

3',5'-DINITRO-N-ACETYL-L-THYRONINE

Created: 1999-07-08
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count44
Chiral Atom Count1
Bond Count45
Aromatic Bond Count12
2D diagram of P28
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Chemical Component Summary

Name3',5'-DINITRO-N-ACETYL-L-THYRONINE
Systematic Name (OpenEye OEToolkits)(2S)-2-acetamido-3-[4-(4-hydroxy-3,5-dinitro-phenoxy)phenyl]propanoic acid
FormulaC17 H15 N3 O9
Molecular Weight405.316
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=[N+]([O-])c2cc(Oc1ccc(cc1)CC(C(=O)O)NC(=O)C)cc([N+]([O-])=O)c2O
SMILESCACTVS3.341CC(=O)N[CH](Cc1ccc(Oc2cc(c(O)c(c2)[N+]([O-])=O)[N+]([O-])=O)cc1)C(O)=O
SMILESOpenEye OEToolkits1.5.0CC(=O)NC(Cc1ccc(cc1)Oc2cc(c(c(c2)[N+](=O)[O-])O)[N+](=O)[O-])C(=O)O
Canonical SMILESCACTVS3.341 CC(=O)N[C@@H](Cc1ccc(Oc2cc(c(O)c(c2)[N+]([O-])=O)[N+]([O-])=O)cc1)C(O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 CC(=O)N[C@@H](Cc1ccc(cc1)Oc2cc(c(c(c2)[N+](=O)[O-])O)[N+](=O)[O-])C(=O)O
InChIInChI1.03 InChI=1S/C17H15N3O9/c1-9(21)18-13(17(23)24)6-10-2-4-11(5-3-10)29-12-7-14(19(25)26)16(22)15(8-12)20(27)28/h2-5,7-8,13,22H,6H2,1H3,(H,18,21)(H,23,24)/t13-/m0/s1
InChIKeyInChI1.03 VZSQTOXQXPKQJX-ZDUSSCGKSA-N

Drug Info: DrugBank

DrugBank IDDB03239 
Name3',5'-Dinitro-N-Acetyl-L-Thyronine
Groups experimental
Synonyms3',5'-Dinitro-N-Acetyl-L-Thyronine

Drug Targets

NameTarget SequencePharmacological ActionActions
TransthyretinMASHRLLLLCLAGLVFVSEAGPTGTGESKCPLMVKVLDAVRGSPAINVAV...unknown
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 449394