Loading
PDBj
MenuPDBj@FacebookPDBj@X(formerly Twitter)PDBj@BlueSkyPDBj@YouTubewwPDB FoundationwwPDBDonate
RCSB PDBPDBeBMRBAdv. SearchSearch help

A1B98

Summary
Name:(1R)-3-amino-1-{3-[(E)-(2,6-difluorophenyl)diazenyl]-4-fluorophenyl}propan-1-ol
Formula:C15 H14 F3 N3 O
Formal charge:0
Formula weight:309.286 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52(1R)-3-amino-1-{3-[(E)-(2,6-difluorophenyl)diazenyl]-4-fluorophenyl}propan-1-ol
OpenEye OEToolkits3.1.0.0(1~{R})-3-azanyl-1-[3-[(~{E})-[2,6-bis(fluoranyl)phenyl]diazenyl]-4-fluoranyl-phenyl]propan-1-ol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52NCCC(O)c1cc(/N=N/c2c(F)cccc2F)c(F)cc1
InChIInChI1.06InChI=1S/C15H14F3N3O/c16-10-5-4-9(14(22)6-7-19)8-13(10)20-21-15-11(17)2-1-3-12(15)18/h1-5,8,14,22H,6-7,19H2/b21-20+
InChIKeyInChI1.06HAVCTQQBPMHKET-QZQOTICOSA-N
SMILES_CANONICALCACTVS3.385NCC[C@@H](O)c1ccc(F)c(c1)N=Nc2c(F)cccc2F
SMILESCACTVS3.385NCC[CH](O)c1ccc(F)c(c1)N=Nc2c(F)cccc2F
SMILES_CANONICALOpenEye OEToolkits3.1.0.0c1cc(c(c(c1)F)/N=N/c2cc(ccc2F)[C@@H](CCN)O)F
SMILESOpenEye OEToolkits3.1.0.0c1cc(c(c(c1)F)N=Nc2cc(ccc2F)C(CCN)O)F

254917

PDB entries from 2026-06-10

PDB statisticsPDBj update infoContact PDBjnumon