PGU

N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-glutamic acid

Created:	1999-07-08
Last modified:	2024-09-27

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9 entries where PGU is found as a standalone ligand1 entries where PGU is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	1
Bond Count	44
Aromatic Bond Count	6

2D diagram of PGU

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Chemical Component Summary
Name	N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-glutamic acid
Systematic Name (OpenEye OEToolkits)	(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]pentanedioic acid
Formula	C₁₃ H₁₉ N₂ O₉ P
Molecular Weight	378.272
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CCC(=O)O
SMILES	CACTVS	3.341	Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CCC(O)=O)C(O)=O)c1O
SMILES	OpenEye OEToolkits	1.5.0	Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CCC(=O)O)C(=O)O)O
Canonical SMILES	CACTVS	3.341	Cc1ncc(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(cn1)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)/t10-/m0/s1
InChIKey	InChI	1.03	JMRKOGDJNHPMHS-JTQLQIEISA-N

Related Resource References

Resource Name	Reference
PubChem	444293

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