PL4

(2S,6S)-2-amino-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]heptanedioic acid

Created: 2008-09-22
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count52
Chiral Atom Count2
Bond Count52
Aromatic Bond Count6
2D diagram of PL4
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Chemical Component Summary

Name(2S,6S)-2-amino-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]heptanedioic acid
Systematic Name (OpenEye OEToolkits)(2S,6S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]heptanedioic acid
FormulaC15 H24 N3 O9 P
Molecular Weight421.34
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(O)C(N)CCCC(C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O
SMILESCACTVS3.341Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CCC[CH](N)C(O)=O)C(O)=O)c1O
SMILESOpenEye OEToolkits1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CCCC(C(=O)O)N)C(=O)O)O
Canonical SMILESCACTVS3.341 Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](CCC[C@H](N)C(O)=O)C(O)=O)c1O
Canonical SMILESOpenEye OEToolkits1.5.0 Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CCC[C@@H](C(=O)O)N)C(=O)O)O
InChIInChI1.03 InChI=1S/C15H24N3O9P/c1-8-13(19)10(9(5-17-8)7-27-28(24,25)26)6-18-12(15(22)23)4-2-3-11(16)14(20)21/h5,11-12,18-19H,2-4,6-7,16H2,1H3,(H,20,21)(H,22,23)(H2,24,25,26)/t11-,12-/m0/s1
InChIKeyInChI1.03 AEPLLCAFHXWECU-RYUDHWBXSA-N

Related Resource References

Resource NameReference
PubChem 24963050