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1W9

Summary
Name:(2R)-2-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-oxidanyl-propanoic acid
Formula:C11 H15 N2 O8 P
Formal charge:0
Formula weight:334.219 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-D-serine
OpenEye OEToolkits1.9.2(2R)-2-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-oxidanyl-propanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)C(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)CO
InChIInChI1.03InChI=1S/C11H15N2O8P/c1-6-10(15)8(3-13-9(4-14)11(16)17)7(2-12-6)5-21-22(18,19)20/h2-3,9,14-15H,4-5H2,1H3,(H,16,17)(H2,18,19,20)/b13-3+/t9-/m1/s1
InChIKeyInChI1.03ZTQZHYMXYBDMIL-RZTFRGLUSA-N
SMILES_CANONICALCACTVS3.385Cc1ncc(CO[P](O)(O)=O)c(C=N[C@H](CO)C(O)=O)c1O
SMILESCACTVS3.385Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](CO)C(O)=O)c1O
SMILES_CANONICALOpenEye OEToolkits1.9.2Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@H](CO)C(=O)O)O
SMILESOpenEye OEToolkits1.9.2Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CO)C(=O)O)O

223532

PDB entries from 2024-08-07

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