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

XQ7

Summary
Name:(1R)-3-amino-1-{3-[(4,4-difluorocyclohexyl)methoxy]phenyl}propan-1-ol
Synonyms:gem-difluoro-(R)-emixustat
Formula:C16 H23 F2 N O2
Formal charge:0
Formula weight:299.356 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(1R)-3-amino-1-{3-[(4,4-difluorocyclohexyl)methoxy]phenyl}propan-1-ol
OpenEye OEToolkits2.0.7(1~{R})-3-azanyl-1-[3-[[4,4-bis(fluoranyl)cyclohexyl]methoxy]phenyl]propan-1-ol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC1(CCC(CC1)COc2cccc(c2)C(O)CCN)F
InChIInChI1.03InChI=1S/C16H23F2NO2/c17-16(18)7-4-12(5-8-16)11-21-14-3-1-2-13(10-14)15(20)6-9-19/h1-3,10,12,15,20H,4-9,11,19H2/t15-/m1/s1
InChIKeyInChI1.03SXUQDOSXLJQVRA-OAHLLOKOSA-N
SMILES_CANONICALCACTVS3.385NCC[C@@H](O)c1cccc(OCC2CCC(F)(F)CC2)c1
SMILESCACTVS3.385NCC[CH](O)c1cccc(OCC2CCC(F)(F)CC2)c1
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(cc(c1)OCC2CCC(CC2)(F)F)[C@@H](CCN)O
SMILESOpenEye OEToolkits2.0.7c1cc(cc(c1)OCC2CCC(CC2)(F)F)C(CCN)O

222415

数据于2024-07-10公开中

PDB statisticsPDBj update infoContact PDBjnumon