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A1ENY

Summary
Name:7-[1-[~{N}-(2-fluoranylethyl)carbamimidoyl]azetidin-3-yl]oxy-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
Formula:C15 H19 B F N3 O5
Formal charge:0
Formula weight:351.138 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.77-[1-[~{N}-(2-fluoranylethyl)carbamimidoyl]azetidin-3-yl]oxy-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C15H19BFN3O5/c17-5-6-19-15(18)20-7-10(8-20)24-11-2-1-9-3-4-16(23)25-13(9)12(11)14(21)22/h1-2,10,23H,3-8H2,(H2,18,19)(H,21,22)
InChIKeyInChI1.06GBFZBMDALAIOHB-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385OB1CCc2ccc(OC3CN(C3)C(=N)NCCF)c(C(O)=O)c2O1
SMILESCACTVS3.385OB1CCc2ccc(OC3CN(C3)C(=N)NCCF)c(C(O)=O)c2O1
SMILES_CANONICALOpenEye OEToolkits2.0.7[H]/N=C(\NCCF)/N1CC(C1)Oc2ccc3c(c2C(=O)O)OB(CC3)O
SMILESOpenEye OEToolkits2.0.7B1(CCc2ccc(c(c2O1)C(=O)O)OC3CN(C3)C(=N)NCCF)O

251801

PDB entries from 2026-04-08

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