PDG

N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)-D-GLUTAMIC ACID

Created: 2005-04-25
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count44
Chiral Atom Count1
Bond Count44
Aromatic Bond Count6
2D diagram of PDG
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Chemical Component Summary

NameN-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)-D-GLUTAMIC ACID
SynonymsN-PYRIDOXYL-D-GLUTAMIC ACID-5'-MONOPHOSPHATE
Systematic Name (OpenEye OEToolkits)(2R)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]pentanedioic acid
FormulaC13 H19 N2 O9 P
Molecular Weight378.272
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CCC(=O)O
SMILESCACTVS3.341Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CCC(O)=O)C(O)=O)c1O
SMILESOpenEye OEToolkits1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CCC(=O)O)C(=O)O)O
Canonical SMILESCACTVS3.341 Cc1ncc(CO[P](O)(O)=O)c(CN[C@H](CCC(O)=O)C(O)=O)c1O
Canonical SMILESOpenEye OEToolkits1.5.0 Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@H](CCC(=O)O)C(=O)O)O
InChIInChI1.03 InChI=1S/C13H19N2O9P/c1-7-12(18)9(8(4-14-7)6-24-25(21,22)23)5-15-10(13(19)20)2-3-11(16)17/h4,10,15,18H,2-3,5-6H2,1H3,(H,16,17)(H,19,20)(H2,21,22,23)/t10-/m1/s1
InChIKeyInChI1.03 JMRKOGDJNHPMHS-SNVBAGLBSA-N

Drug Info: DrugBank

DrugBank IDDB04762 
NameN-PYRIDOXYL-D-GLUTAMIC ACID-5'-MONOPHOSPHATE
Groups experimental
SynonymsN-PYRIDOXYL-D-GLUTAMIC ACID-5'-MONOPHOSPHATE

Drug Targets

NameTarget SequencePharmacological ActionActions
Aspartate aminotransferaseMFENITAAPADPILGLADLFRADERPGKINLGIGVYKDETGKTPVLTSVK...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 4369489