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P1T

Summary
Name:2-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]ACRYLIC ACID
Formula:C11 H15 N2 O7 P
Formal charge:0
Formula weight:318.22 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.042-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]prop-2-enoic acid
OpenEye OEToolkits1.5.02-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]prop-2-enoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=P(O)(O)OCc1cnc(c(O)c1CNC(=C)/C(=O)O)C
SMILES_CANONICALCACTVS3.341Cc1ncc(CO[P](O)(O)=O)c(CNC(=C)C(O)=O)c1O
SMILESCACTVS3.341Cc1ncc(CO[P](O)(O)=O)c(CNC(=C)C(O)=O)c1O
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNC(=C)C(=O)O)O
SMILESOpenEye OEToolkits1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNC(=C)C(=O)O)O
InChIInChI1.03InChI=1S/C11H15N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,13-14H,2,4-5H2,1H3,(H,15,16)(H2,17,18,19)
InChIKeyInChI1.03BXUDKFHCAMQSRX-UHFFFAOYSA-N

221051

PDB entries from 2024-06-12

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