BWD

2-AMINO-3-(5-BROMO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PROPIONIC ACID

Created:2002-09-19
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count23
Chiral Atom Count1
Bond Count23
Aromatic Bond Count6
2D diagram of BWD

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Chemical Component Summary

Name2-AMINO-3-(5-BROMO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PROPIONIC ACID
SynonymsBROMO-WILLARDIINE
Systematic Name (OpenEye OEToolkits)(2S)-2-amino-3-(5-bromo-2,4-dioxo-pyrimidin-1-yl)propanoic acid
FormulaC7 H8 Br N3 O4
Molecular Weight278.06
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)C(N)CN1C=C(Br)C(=O)NC1=O
SMILESCACTVS3.341N[CH](CN1C=C(Br)C(=O)NC1=O)C(O)=O
SMILESOpenEye OEToolkits1.5.0C1=C(C(=O)NC(=O)N1CC(C(=O)O)N)Br
Canonical SMILESCACTVS3.341 N[C@@H](CN1C=C(Br)C(=O)NC1=O)C(O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 C1=C(C(=O)NC(=O)N1C[C@@H](C(=O)O)N)Br
InChIInChI1.03 InChI=1S/C7H8BrN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1
InChIKeyInChI1.03 AEKIJKSVXKWGRJ-BYPYZUCNSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB04000 
NameBromo-Willardiine
Groups experimental
SynonymsBromo-Willardiine

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 CHEMBL333964
PubChem 167842
ChEMBL CHEMBL333964