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0JO

Summary
Name:2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid
Formula:C11 H13 N2 O7 P
Formal charge:0
Formula weight:316.204 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid
OpenEye OEToolkits1.7.62-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]prop-2-enoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=P(O)(O)OCc1cnc(c(O)c1/C=N/C(=C)C(=O)O)C
InChIInChI1.03InChI=1S/C11H13N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3-4,14H,2,5H2,1H3,(H,15,16)(H2,17,18,19)/b13-4+
InChIKeyInChI1.03BHIGINKEEFZJGX-YIXHJXPBSA-N
SMILES_CANONICALCACTVS3.370Cc1ncc(CO[P](O)(O)=O)c(C=NC(=C)C(O)=O)c1O
SMILESCACTVS3.370Cc1ncc(CO[P](O)(O)=O)c(C=NC(=C)C(O)=O)c1O
SMILES_CANONICALOpenEye OEToolkits1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/C(=C)C(=O)O)O
SMILESOpenEye OEToolkits1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(=C)C(=O)O)O

221716

PDB entries from 2024-06-26

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