Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

DJL

Summary
Name:(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propan-1-aminium
Formula:C15 H16 Cl F N O
Formal charge:1
Formula weight:280.745 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propan-1-aminium
OpenEye OEToolkits1.7.6[(1R)-1-(4-chloranyl-2-fluoranyl-3-phenoxy-phenyl)propyl]azanium

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc2ccc(c(F)c2Oc1ccccc1)C([NH3+])CC
InChIInChI1.03InChI=1S/C15H15ClFNO/c1-2-13(18)11-8-9-12(16)15(14(11)17)19-10-6-4-3-5-7-10/h3-9,13H,2,18H2,1H3/p+1/t13-/m1/s1
InChIKeyInChI1.03QGNCSBUPDDCXSH-CYBMUJFWSA-O
SMILES_CANONICALCACTVS3.370CC[C@@H]([NH3+])c1ccc(Cl)c(Oc2ccccc2)c1F
SMILESCACTVS3.370CC[CH]([NH3+])c1ccc(Cl)c(Oc2ccccc2)c1F
SMILES_CANONICALOpenEye OEToolkits1.7.6CC[C@H](c1ccc(c(c1F)Oc2ccccc2)Cl)[NH3+]
SMILESOpenEye OEToolkits1.7.6CCC(c1ccc(c(c1F)Oc2ccccc2)Cl)[NH3+]

220113

PDB entries from 2024-05-22

PDB statisticsPDBj update infoContact PDBjnumon