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A1AQW

Summary
Name:(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)glycine
Formula:C10 H13 N2 O7 P
Formal charge:0
Formula weight:304.193 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)glycine
OpenEye OEToolkits2.0.72-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]ethanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Oc1c(/C=N/CC(=O)O)c(cnc1C)COP(=O)(O)O
InChIInChI1.06InChI=1S/C10H13N2O7P/c1-6-10(15)8(3-11-4-9(13)14)7(2-12-6)5-19-20(16,17)18/h2-3,15H,4-5H2,1H3,(H,13,14)(H2,16,17,18)/b11-3+
InChIKeyInChI1.06HQEMYVORUPOKEX-QDEBKDIKSA-N
SMILES_CANONICALCACTVS3.385Cc1ncc(CO[P](O)(O)=O)c(C=NCC(O)=O)c1O
SMILESCACTVS3.385Cc1ncc(CO[P](O)(O)=O)c(C=NCC(O)=O)c1O
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/CC(=O)O)O
SMILESOpenEye OEToolkits2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)C=NCC(=O)O)O

224201

PDB entries from 2024-08-28

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