PLA

2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL)-AMINO]-2-METHYL-SUCCINIC ACID

Created: 1999-07-08
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 PLA
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Chemical Component Summary

Name2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL)-AMINO]-2-METHYL-SUCCINIC ACID
SynonymsN-PYRIDOXYL-2-METHYLASPARTIC ACID-5-MONOPHOSPHATE
Systematic Name (OpenEye OEToolkits)(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-2-methyl-butanedioic 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)(C)CC(=O)O
SMILESCACTVS3.341Cc1ncc(CO[P](O)(O)=O)c(CN[C](C)(CC(O)=O)C(O)=O)c1O
SMILESOpenEye OEToolkits1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C)(CC(=O)O)C(=O)O)O
Canonical SMILESCACTVS3.341 Cc1ncc(CO[P](O)(O)=O)c(CN[C@@](C)(CC(O)=O)C(O)=O)c1O
Canonical SMILESOpenEye OEToolkits1.5.0 Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@](C)(CC(=O)O)C(=O)O)O
InChIInChI1.03 InChI=1S/C13H19N2O9P/c1-7-11(18)9(8(4-14-7)6-24-25(21,22)23)5-15-13(2,12(19)20)3-10(16)17/h4,15,18H,3,5-6H2,1-2H3,(H,16,17)(H,19,20)(H2,21,22,23)/t13-/m0/s1
InChIKeyInChI1.03 ZFKRUCNEKPIDBK-ZDUSSCGKSA-N

Related Resource References

Resource NameReference
PubChem 444286