U1K

(S)-2-AMINO-3-(3-HYDROXY-5-TERT-BUTYLISOTHIAZOL-4-YL) PROPRIONIC ACID

Created:2003-08-05
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count32
Chiral Atom Count1
Bond Count32
Aromatic Bond Count5
2D diagram of U1K

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Chemical Component Summary

Name(S)-2-AMINO-3-(3-HYDROXY-5-TERT-BUTYLISOTHIAZOL-4-YL) PROPRIONIC ACID
SynonymsTHIO-ATPA
Systematic Name (OpenEye OEToolkits)4-[(2S)-2-azaniumyl-3-hydroxy-3-oxo-propyl]-5-tert-butyl-1,2-thiazol-3-olate
FormulaC10 H16 N2 O3 S
Molecular Weight244.311
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04[O-]c1nsc(c1CC(C(=O)O)[NH3+])C(C)(C)C
SMILESCACTVS3.341CC(C)(C)c1snc([O-])c1C[CH]([NH3+])C(O)=O
SMILESOpenEye OEToolkits1.5.0CC(C)(C)c1c(c(ns1)[O-])CC(C(=O)O)[NH3+]
Canonical SMILESCACTVS3.341 CC(C)(C)c1snc([O-])c1C[C@H]([NH3+])C(O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 CC(C)(C)c1c(c(ns1)[O-])C[C@@H](C(=O)O)[NH3+]
InChIInChI1.03 InChI=1S/C10H16N2O3S/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)/t6-/m0/s1
InChIKeyInChI1.03 FHWOAQCPEFTDOQ-LURJTMIESA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB04798 
NameTHIO-ATPA
Groups experimental
SynonymsTHIO-ATPA
Categories
  • Amino Acids
  • Amino Acids, Peptides, and Proteins
  • Sulfur Compounds

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
NameTarget SequencePharmacological ActionActions
Glutamate receptor 2MQKIMHISVLLSPVLWGLIFGVSSNSIQIGGLFPRGADQEYSAFRVGMVQ...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
Pharos CHEMBL29024
PubChem 5289518, 5289517
ChEMBL CHEMBL29024
CCDC/CSD HUKGAV