PPE

4-[(1,3-DICARBOXY-PROPYLAMINO)-METHYL]-3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDINIUM

Created:	1999-07-08
Last modified:	2020-06-05

Find Related PDB Entry
4 entries where PPE is found as a standalone ligand

Help Find related ligands:
Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Help

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	1
Atom Count	45
Chiral Atom Count	1
Bond Count	45
Aromatic Bond Count	6

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	4-[(1,3-DICARBOXY-PROPYLAMINO)-METHYL]-3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDINIUM
Synonyms	PYRIDOXYL-GLUTAMIC ACID-5'-MONOPHOSPHATE
Systematic Name (OpenEye OEToolkits)	(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-1-ium-4-yl]methylamino]pentanedioic acid
Formula	C₁₃ H₂₀ N₂ O₉ P
Molecular Weight	379.28
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(NCc1c(c[nH+]c(c1O)C)COP(=O)(O)O)CCC(=O)O
SMILES	CACTVS	3.341	Cc1[nH+]cc(CO[P](O)(O)=O)c(CN[CH](CCC(O)=O)C(O)=O)c1O
SMILES	OpenEye OEToolkits	1.5.0	Cc1c(c(c(c[nH+]1)COP(=O)(O)O)CNC(CCC(=O)O)C(=O)O)O
Canonical SMILES	CACTVS	3.341	Cc1[nH+]cc(CO[P](O)(O)=O)c(CN[C@@H](CCC(O)=O)C(O)=O)c1O
Canonical SMILES	OpenEye OEToolkits	1.5.0	Cc1c(c(c(c[nH+]1)COP(=O)(O)O)CN[C@@H](CCC(=O)O)C(=O)O)O
InChI	InChI	1.03	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)/p+1/t10-/m0/s1
InChIKey	InChI	1.03	JMRKOGDJNHPMHS-JTQLQIEISA-O

Drug Info: DrugBank

DrugBank ID	DB01813
Name	Pyridoxyl-Glutamic Acid-5'-Monophosphate
Groups	experimental
Synonyms	Pyridoxyl-Glutamic Acid-5'-Monophosphate

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Histidinol-phosphate aminotransferase	MSTVTITDLARENVRNLTPYQSARRLGGNGDVWLNANEYPTAVEFQLTQQ...	unknown
Branched-chain-amino-acid aminotransferase	MTTKKADYIWFNGEMVRWEDAKVHVMSHALHYGTSVFEGIRCYDSHKGPV...	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