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1D0

Summary
Name:(2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-3-[(2-hydroxyphenyl)amino]propanoic acid
Formula:C17 H20 N3 O8 P
Formal charge:0
Formula weight:425.33 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-3-[(2-hydroxyphenyl)amino]propanoic acid
OpenEye OEToolkits1.7.6(2E)-3-[(2-hydroxyphenyl)amino]-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylimino]propanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)/C(=N/Cc1c(cnc(c1O)C)COP(=O)(O)O)CNc2ccccc2O
InChIInChI1.03InChI=1S/C17H20N3O8P/c1-10-16(22)12(11(6-18-10)9-28-29(25,26)27)7-19-14(17(23)24)8-20-13-4-2-3-5-15(13)21/h2-6,20-22H,7-9H2,1H3,(H,23,24)(H2,25,26,27)/b19-14+
InChIKeyInChI1.03MKNJFLJOSVXALN-XMHGGMMESA-N
SMILES_CANONICALCACTVS3.370Cc1ncc(CO[P](O)(O)=O)c(CN=C(CNc2ccccc2O)C(O)=O)c1O
SMILESCACTVS3.370Cc1ncc(CO[P](O)(O)=O)c(CN=C(CNc2ccccc2O)C(O)=O)c1O
SMILES_CANONICALOpenEye OEToolkits1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C(\CNc2ccccc2O)/C(=O)O)O
SMILESOpenEye OEToolkits1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)CN=C(CNc2ccccc2O)C(=O)O)O

221716

PDB entries from 2024-06-26

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