Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
SummaryGeometryRelated PDB entries

E5S

Summary
Name:(3R)-3-({2-benzyl-6-[(3R,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]pyridin-3-yl}ethynyl)-1-azabicyclo[2.2.2]octan-3-ol
Formula:C26 H31 N3 O3
Formal charge:0
Formula weight:433.543 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(3R)-3-({2-benzyl-6-[(3R,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]pyridin-3-yl}ethynyl)-1-azabicyclo[2.2.2]octan-3-ol
OpenEye OEToolkits1.7.6(3R)-3-[2-[6-[(3S,4R)-3-methoxy-4-oxidanyl-pyrrolidin-1-yl]-2-(phenylmethyl)pyridin-3-yl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01OC5(C#Cc1ccc(nc1Cc2ccccc2)N3CC(O)C(OC)C3)C4CCN(CC4)C5
InChIInChI1.03InChI=1S/C26H31N3O3/c1-32-24-17-29(16-23(24)30)25-8-7-20(22(27-25)15-19-5-3-2-4-6-19)9-12-26(31)18-28-13-10-21(26)11-14-28/h2-8,21,23-24,30-31H,10-11,13-18H2,1H3/t23-,24+,26-/m1/s1
InChIKeyInChI1.03NDEOTZXSBKCQLS-RMTZWNOUSA-N
SMILES_CANONICALCACTVS3.370CO[C@H]1CN(C[C@H]1O)c2ccc(C#C[C@@]3(O)CN4CCC3CC4)c(Cc5ccccc5)n2
SMILESCACTVS3.370CO[CH]1CN(C[CH]1O)c2ccc(C#C[C]3(O)CN4CCC3CC4)c(Cc5ccccc5)n2
SMILES_CANONICALOpenEye OEToolkits1.7.6CO[C@H]1CN(C[C@H]1O)c2ccc(c(n2)Cc3ccccc3)C#C[C@]4(CN5CCC4CC5)O
SMILESOpenEye OEToolkits1.7.6COC1CN(CC1O)c2ccc(c(n2)Cc3ccccc3)C#CC4(CN5CCC4CC5)O

225946

PDB entries from 2024-10-09

PDB statisticsPDBj update infoContact PDBjnumon