F0G

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Summary

Name:(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-alanine
Synonyms:PLP-Ala
Formula:C11 H15 N2 O7 P
Formal charge:0
Molecular weight:318.22 Da
Component type:L-peptide linking

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-alanine
OpenEye OEToolkits2.0.6(2~{S})-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]propanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01n1c(c(O)c(\C=N\C(C(O)=O)C)c(COP(O)(O)=O)c1)C
InChIInChI1.03InChI=1S/C11H15N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3-4,7,14H,5H2,1-2H3,(H,15,16)(H2,17,18,19)/b13-4+/t7-/m0/s1
InChIKeyInChI1.03UPOKXKNJCNHZTH-ASMSWWRESA-N
SMILES_CANONICALCACTVS3.385C[C@H](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
SMILESCACTVS3.385C[CH](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H](C)C(=O)O)O
SMILESOpenEye OEToolkits2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(C)C(=O)O)O