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

JO7

Summary
Name:(1R,4R,5R,6R)-4-methoxy-2-(methylsulfonyl)-2-azabicyclo[3.3.1]nonan-6-ol
Formula:C10 H19 N O4 S
Formal charge:0
Formula weight:249.327 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(1R,4R,5R,6R)-4-methoxy-2-(methylsulfonyl)-2-azabicyclo[3.3.1]nonan-6-ol
OpenEye OEToolkits2.0.6(1~{R},4~{R},5~{R},6~{R})-4-methoxy-2-methylsulfonyl-2-azabicyclo[3.3.1]nonan-6-ol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01COC1CN(C2CCC(O)C1C2)S(=O)(C)=O
InChIInChI1.03InChI=1S/C10H19NO4S/c1-15-10-6-11(16(2,13)14)7-3-4-9(12)8(10)5-7/h7-10,12H,3-6H2,1-2H3/t7-,8-,9-,10+/m1/s1
InChIKeyInChI1.03JFMNJHCRCCEEHH-KYXWUPHJSA-N
SMILES_CANONICALCACTVS3.385CO[C@H]1CN([C@@H]2CC[C@@H](O)[C@H]1C2)[S](C)(=O)=O
SMILESCACTVS3.385CO[CH]1CN([CH]2CC[CH](O)[CH]1C2)[S](C)(=O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.6CO[C@H]1CN([C@@H]2CC[C@H]([C@H]1C2)O)S(=O)(=O)C
SMILESOpenEye OEToolkits2.0.6COC1CN(C2CCC(C1C2)O)S(=O)(=O)C

218196

PDB entries from 2024-04-10

PDB statisticsPDBj update infoContact PDBjnumon