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YR5

Summary
Name:3-fluoro-5-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]benzoic acid
Formula:C15 H16 F N2 O7 P
Formal charge:0
Formula weight:386.269 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-fluoro-5-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]benzoic acid
OpenEye OEToolkits2.0.73-fluoranyl-5-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Oc1c(CNc2cc(cc(F)c2)C(=O)O)c(cnc1C)COP(=O)(O)O
InChIInChI1.06InChI=1S/C15H16FN2O7P/c1-8-14(19)13(10(5-17-8)7-25-26(22,23)24)6-18-12-3-9(15(20)21)2-11(16)4-12/h2-5,18-19H,6-7H2,1H3,(H,20,21)(H2,22,23,24)
InChIKeyInChI1.06RBMMNDMOXOAIQD-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1ncc(CO[P](O)(O)=O)c(CNc2cc(F)cc(c2)C(O)=O)c1O
SMILESCACTVS3.385Cc1ncc(CO[P](O)(O)=O)c(CNc2cc(F)cc(c2)C(O)=O)c1O
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)CNc2cc(cc(c2)F)C(=O)O)O
SMILESOpenEye OEToolkits2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)CNc2cc(cc(c2)F)C(=O)O)O

246704

PDB entries from 2025-12-24

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