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4LM

Summary
Name:(2E)-2-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}but-2-enoic acid
Formula:C12 H15 N2 O7 P
Formal charge:0
Formula weight:330.23 Da
Component type:NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=P(O)(O)OCc1cnc(c(O)c1/C=N/C(=C/C)C(=O)O)C
SMILES_CANONICALCACTVS3.370C\C=C(N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)/C(O)=O
SMILESCACTVS3.370CC=C(N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.7.0C/C=C(\C(=O)O)/N=C/c1c(cnc(c1O)C)COP(=O)(O)O
SMILESOpenEye OEToolkits1.7.0CC=C(C(=O)O)N=Cc1c(cnc(c1O)C)COP(=O)(O)O
InChIInChI1.03InChI=1S/C12H15N2O7P/c1-3-10(12(16)17)14-5-9-8(6-21-22(18,19)20)4-13-7(2)11(9)15/h3-5,15H,6H2,1-2H3,(H,16,17)(H2,18,19,20)/b10-3+,14-5+
InChIKeyInChI1.03BBYSOXSBJOWRNU-VMTXVVAMSA-N

223166

PDB entries from 2024-07-31

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