PL5

(2S,6S)-2-amino-6-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}heptanedioic acid

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

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count2
Bond Count50
Aromatic Bond Count6
2D diagram of PL5
Toggle HydrogenToggle Labels

Chemical Component Summary

Name(2S,6S)-2-amino-6-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}heptanedioic acid
Systematic Name (OpenEye OEToolkits)(2S,6S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]heptanedioic acid
FormulaC15 H22 N3 O9 P
Molecular Weight419.324
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(O)C(N)CCCC(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)C(=O)O
SMILESCACTVS3.341Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](CCC[CH](N)C(O)=O)C(O)=O)c1O
SMILESOpenEye OEToolkits1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CCCC(C(=O)O)N)C(=O)O)O
Canonical SMILESCACTVS3.341 Cc1ncc(CO[P](O)(O)=O)c(C=N[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)\C=N\[C@@H](CCC[C@@H](C(=O)O)N)C(=O)O)O
InChIInChI1.03 InChI=1S/C15H22N3O9P/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/h5-6,11-12,19H,2-4,7,16H2,1H3,(H,20,21)(H,22,23)(H2,24,25,26)/b18-6+/t11-,12-/m0/s1
InChIKeyInChI1.03 VHNMKXLQZMEZSG-NTQSYZAISA-N