7TS

(5-hydroxy-6-methyl-4-{[(3-oxo-2,3-dihydro-1,2-oxazol-4-yl)amino]methyl}pyridin-3-yl)methyl dihydrogen phosphate

Created: 2016-12-06
Last modified:  2017-03-22

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Chemical Details

Formal Charge0
Atom Count36
Chiral Atom Count0
Bond Count37
Aromatic Bond Count6
2D diagram of 7TS
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Chemical Component Summary

Name(5-hydroxy-6-methyl-4-{[(3-oxo-2,3-dihydro-1,2-oxazol-4-yl)amino]methyl}pyridin-3-yl)methyl dihydrogen phosphate
Systematic Name (OpenEye OEToolkits)[6-methyl-5-oxidanyl-4-[[(3-oxidanylidene-1,2-oxazol-4-yl)amino]methyl]pyridin-3-yl]methyl dihydrogen phosphate
FormulaC11 H14 N3 O7 P
Molecular Weight331.219
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01n2c(C)c(O)c(CNC=1C(=O)NOC=1)c(c2)COP(O)(O)=O
SMILESCACTVS3.385Cc1ncc(CO[P](O)(O)=O)c(CNC2=CONC2=O)c1O
SMILESOpenEye OEToolkits2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=CONC2=O)O
Canonical SMILESCACTVS3.385 Cc1ncc(CO[P](O)(O)=O)c(CNC2=CONC2=O)c1O
Canonical SMILESOpenEye OEToolkits2.0.6 Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=CONC2=O)O
InChIInChI1.03 InChI=1S/C11H14N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,5,13,15H,3-4H2,1H3,(H,14,16)(H2,17,18,19)
InChIKeyInChI1.03 PXWFNGNWQUPGPJ-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB03097 
NamePMP-hydroxyisoxazole, pyridoxamine-5-phosphate-hydroxyisoxazole
Groups experimental
SynonymsPMP-hydroxyisoxazole, pyridoxamine-5-phosphate-hydroxyisoxazole

Drug Targets

NameTarget SequencePharmacological ActionActions
Alanine racemaseMNDFHRDTWAEVDLDAIYDNVENLRRLLPDDTHIMAVVKANAYGHGDVQV...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 445008