2LM

?

Summary

Name:(2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-4-(methylsulfanyl)butanoic acid
Formula:C13 H19 N2 O7 P S
Formal charge:0
Molecular weight:378.338 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-4-(methylsulfanyl)butanoic acid
OpenEye OEToolkits1.7.0(2E)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylimino]-4-methylsulfanyl-butanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)/C(=N/Cc1c(cnc(c1O)C)COP(=O)(O)O)CCSC
SMILES_CANONICALCACTVS3.370CSCCC(=NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
SMILESCACTVS3.370CSCCC(=NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.7.0Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C(\CCSC)/C(=O)O)O
SMILESOpenEye OEToolkits1.7.0Cc1c(c(c(cn1)COP(=O)(O)O)CN=C(CCSC)C(=O)O)O
InChIInChI1.03InChI=1S/C13H19N2O7PS/c1-8-12(16)10(6-15-11(13(17)18)3-4-24-2)9(5-14-8)7-22-23(19,20)21/h5,16H,3-4,6-7H2,1-2H3,(H,17,18)(H2,19,20,21)/b15-11+
InChIKeyInChI1.03RNHGWTJOZCEIDD-RVDMUPIBSA-N
167518
PDB entries from 2020-08-12