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AN7

Summary
Name:(3E)-4-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}-2-oxobut-3-enoic acid
Formula:C11 H12 N O8 P
Formal charge:0
Formula weight:317.189 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(3E)-4-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}-2-oxobut-3-enoic acid
OpenEye OEToolkits1.7.0(E)-4-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]-2-oxo-but-3-enoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)C(=O)\C=C\c1c(cnc(c1O)C)COP(=O)(O)O
SMILES_CANONICALCACTVS3.370Cc1ncc(CO[P](O)(O)=O)c(/C=C/C(=O)C(O)=O)c1O
SMILESCACTVS3.370Cc1ncc(CO[P](O)(O)=O)c(C=CC(=O)C(O)=O)c1O
SMILES_CANONICALOpenEye OEToolkits1.7.0Cc1c(c(c(cn1)COP(=O)(O)O)/C=C/C(=O)C(=O)O)O
SMILESOpenEye OEToolkits1.7.0Cc1c(c(c(cn1)COP(=O)(O)O)C=CC(=O)C(=O)O)O
InChIInChI1.03InChI=1S/C11H12NO8P/c1-6-10(14)8(2-3-9(13)11(15)16)7(4-12-6)5-20-21(17,18)19/h2-4,14H,5H2,1H3,(H,15,16)(H2,17,18,19)/b3-2+
InChIKeyInChI1.03FYMYHYJKCICXRI-NSCUHMNNSA-N

218853

PDB entries from 2024-04-24

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