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Summary

Name:(2R,3E)-2-hydroxy-3-imino-2,3-dihydrooxepine-4-carboxylic acid
Formula:C7 H7 N O4
Formal charge:0
Molecular weight:169.135 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2R,3E)-2-hydroxy-3-imino-2,3-dihydrooxepine-4-carboxylic acid
OpenEye OEToolkits2.0.6(2~{R})-3-azanylidene-2-oxidanyl-oxepine-4-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01[N@H]=C1C(C(O)=O)=CC=COC1O
InChIInChI1.03InChI=1S/C7H7NO4/c8-5-4(6(9)10)2-1-3-12-7(5)11/h1-3,7-8,11H,(H,9,10)/b8-5+/t7-/m1/s1
InChIKeyInChI1.03UYPQDLOIVBUHNZ-KBUNYLKBSA-N
SMILES_CANONICALCACTVS3.385O[C@@H]1OC=CC=C(C(O)=O)C1=N
SMILESCACTVS3.385O[CH]1OC=CC=C(C(O)=O)C1=N
SMILES_CANONICALOpenEye OEToolkits2.0.6[H]/N=C\1/[C@@H](OC=CC=C1C(=O)O)O
SMILESOpenEye OEToolkits2.0.6C1=COC(C(=N)C(=C1)C(=O)O)O
167518
PDB entries from 2020-08-12