3QP

(E)-N-{2-hydroxy-3-methyl-6-[(phosphonooxy)methyl]benzylidene}-L-aspartic acid

Created:2011-02-15
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count40
Chiral Atom Count1
Bond Count40
Aromatic Bond Count6
2D diagram of 3QP

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Chemical Component Summary

Name(E)-N-{2-hydroxy-3-methyl-6-[(phosphonooxy)methyl]benzylidene}-L-aspartic acid
Systematic Name (OpenEye OEToolkits)(2S)-2-[(E)-[2-hydroxy-3-methyl-6-(phosphonooxymethyl)phenyl]methylideneamino]butanedioic acid
FormulaC13 H16 N O9 P
Molecular Weight361.241
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)C(/N=C/c1c(ccc(c1O)C)COP(=O)(O)O)CC(=O)O
SMILESCACTVS3.370Cc1ccc(CO[P](O)(O)=O)c(C=N[CH](CC(O)=O)C(O)=O)c1O
SMILESOpenEye OEToolkits1.7.0Cc1ccc(c(c1O)C=NC(CC(=O)O)C(=O)O)COP(=O)(O)O
Canonical SMILESCACTVS3.370 Cc1ccc(CO[P](O)(O)=O)c(C=N[C@@H](CC(O)=O)C(O)=O)c1O
Canonical SMILESOpenEye OEToolkits1.7.0 Cc1ccc(c(c1O)/C=N/[C@@H](CC(=O)O)C(=O)O)COP(=O)(O)O
InChIInChI1.03 InChI=1S/C13H16NO9P/c1-7-2-3-8(6-23-24(20,21)22)9(12(7)17)5-14-10(13(18)19)4-11(15)16/h2-3,5,10,17H,4,6H2,1H3,(H,15,16)(H,18,19)(H2,20,21,22)/b14-5+/t10-/m0/s1
InChIKeyInChI1.03 CMDDKMGWJXISQE-ZFGNZVLRSA-N