PLK

(3R)-3-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]-5-METHYLHEXANOIC ACID

Created:2011-05-30
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count1
Bond Count50
Aromatic Bond Count6
2D diagram of PLK
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Chemical Component Summary

Name(3R)-3-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]-5-METHYLHEXANOIC ACID
SynonymsR-3-amino-5-methylhexanoicacid-pyridoxal-5p-phosphate
Systematic Name (OpenEye OEToolkits)(3R)-5-methyl-3-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]hexanoic acid
FormulaC15 H25 N2 O7 P
Molecular Weight376.342
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)CC(NCc1c(cnc(c1O)C)COP(=O)(O)O)CC(C)C
SMILESCACTVS3.370CC(C)C[CH](CC(O)=O)NCc1c(O)c(C)ncc1CO[P](O)(O)=O
SMILESOpenEye OEToolkits1.7.2Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CC(C)C)CC(=O)O)O
Canonical SMILESCACTVS3.370 CC(C)C[C@H](CC(O)=O)NCc1c(O)c(C)ncc1CO[P](O)(O)=O
Canonical SMILESOpenEye OEToolkits1.7.2 Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@H](CC(C)C)CC(=O)O)O
InChIInChI1.03 InChI=1S/C15H25N2O7P/c1-9(2)4-12(5-14(18)19)17-7-13-11(8-24-25(21,22)23)6-16-10(3)15(13)20/h6,9,12,17,20H,4-5,7-8H2,1-3H3,(H,18,19)(H2,21,22,23)/t12-/m1/s1
InChIKeyInChI1.03 YMKBKDGGJWGJOL-GFCCVEGCSA-N

Related Resource References

Resource NameReference
PubChem 56973533