data_JKJ
# 
_chem_comp.id                                    JKJ 
_chem_comp.name                                  "(1R,3R,4S)-3-(methoxymethyl)-2-(methylsulfonyl)-2-azabicyclo[2.2.2]octan-4-ol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H19 N O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-09-11 
_chem_comp.pdbx_modified_date                    2018-10-05 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        249.327 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JKJ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        5QG7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
JKJ C01  C1  C 0 1 N N N -66.380 21.371 11.932 -2.314 2.910  -0.384 C01  JKJ 1  
JKJ O02  O1  O 0 1 N N N -66.190 20.846 13.263 -1.567 1.861  0.235  O02  JKJ 2  
JKJ C03  C2  C 0 1 N N N -64.919 21.215 13.856 -0.193 1.817  -0.156 C03  JKJ 3  
JKJ C04  C3  C 0 1 N N R -64.920 20.505 15.233 0.506  0.662  0.564  C04  JKJ 4  
JKJ N05  N1  N 0 1 N N N -65.255 18.999 15.037 -0.016 -0.629 0.073  N05  JKJ 5  
JKJ C06  C4  C 0 1 N N N -64.078 18.146 15.386 0.974  -1.525 -0.559 C06  JKJ 6  
JKJ C07  C5  C 0 1 N N N -63.674 18.377 16.862 2.073  -1.816 0.470  C07  JKJ 7  
JKJ C08  C6  C 0 1 N N N -63.380 19.850 17.175 2.681  -0.500 0.956  C08  JKJ 8  
JKJ C09  C7  C 0 1 N N N -63.482 20.702 15.901 2.010  0.680  0.249  C09  JKJ 9  
JKJ O10  O2  O 0 1 N N N -63.264 22.104 16.185 2.579  1.913  0.693  O10  JKJ 10 
JKJ C11  C8  C 0 1 N N N -62.461 20.109 14.902 2.204  0.537  -1.263 C11  JKJ 11 
JKJ C12  C9  C 0 1 N N N -62.839 18.637 14.580 1.597  -0.780 -1.746 C12  JKJ 12 
JKJ S13  S1  S 0 1 N N N -66.890 18.499 14.836 -1.612 -1.046 0.221  S13  JKJ 13 
JKJ O14  O3  O 0 1 N N N -67.009 17.189 15.380 -1.602 -2.467 0.236  O14  JKJ 14 
JKJ O15  O4  O 0 1 N N N -67.271 18.542 13.475 -2.064 -0.305 1.346  O15  JKJ 15 
JKJ C16  C10 C 0 1 N N N -67.932 19.557 15.734 -2.384 -0.430 -1.300 C16  JKJ 16 
JKJ H013 H1  H 0 0 N N N -67.360 21.052 11.548 -1.875 3.872  -0.123 H013 JKJ 17 
JKJ H011 H2  H 0 0 N N N -66.338 22.470 11.962 -2.292 2.782  -1.466 H011 JKJ 18 
JKJ H012 H3  H 0 0 N N N -65.586 20.991 11.272 -3.346 2.875  -0.035 H012 JKJ 19 
JKJ H031 H4  H 0 0 N N N -64.082 20.862 13.236 -0.127 1.667  -1.234 H031 JKJ 20 
JKJ H032 H5  H 0 0 N N N -64.849 22.306 13.980 0.290  2.757  0.110  H032 JKJ 21 
JKJ H041 H6  H 0 0 N N N -65.679 20.966 15.882 0.349  0.745  1.639  H041 JKJ 22 
JKJ H061 H7  H 0 0 N N N -64.274 17.081 15.193 0.499  -2.451 -0.884 H061 JKJ 23 
JKJ H072 H8  H 0 0 N N N -64.497 18.038 17.509 1.645  -2.353 1.316  H072 JKJ 24 
JKJ H071 H9  H 0 0 N N N -62.772 17.785 17.076 2.849  -2.426 0.009  H071 JKJ 25 
JKJ H082 H10 H 0 0 N N N -62.364 19.936 17.588 2.533  -0.408 2.032  H082 JKJ 26 
JKJ H081 H11 H 0 0 N N N -64.108 20.215 17.914 3.749  -0.491 0.736  H081 JKJ 27 
JKJ H101 H12 H 0 0 N N N -63.920 22.408 16.802 3.529  1.990  0.525  H101 JKJ 28 
JKJ H112 H13 H 0 0 N N N -61.455 20.140 15.346 1.716  1.369  -1.770 H112 JKJ 29 
JKJ H111 H14 H 0 0 N N N -62.471 20.700 13.975 3.270  0.548  -1.492 H111 JKJ 30 
JKJ H122 H15 H 0 0 N N N -63.064 18.558 13.506 2.376  -1.397 -2.193 H122 JKJ 31 
JKJ H121 H16 H 0 0 N N N -61.982 17.992 14.824 0.827  -0.574 -2.489 H121 JKJ 32 
JKJ H162 H17 H 0 0 N N N -67.649 19.536 16.797 -1.918 -0.906 -2.162 H162 JKJ 33 
JKJ H163 H18 H 0 0 N N N -67.833 20.583 15.349 -3.449 -0.664 -1.287 H163 JKJ 34 
JKJ H161 H19 H 0 0 N N N -68.975 19.224 15.625 -2.250 0.650  -1.364 H161 JKJ 35 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
JKJ C01 O02  SING N N 1  
JKJ O02 C03  SING N N 2  
JKJ O15 S13  DOUB N N 3  
JKJ C03 C04  SING N N 4  
JKJ C12 C11  SING N N 5  
JKJ C12 C06  SING N N 6  
JKJ S13 N05  SING N N 7  
JKJ S13 O14  DOUB N N 8  
JKJ S13 C16  SING N N 9  
JKJ C11 C09  SING N N 10 
JKJ N05 C04  SING N N 11 
JKJ N05 C06  SING N N 12 
JKJ C04 C09  SING N N 13 
JKJ C06 C07  SING N N 14 
JKJ C09 O10  SING N N 15 
JKJ C09 C08  SING N N 16 
JKJ C07 C08  SING N N 17 
JKJ C01 H013 SING N N 18 
JKJ C01 H011 SING N N 19 
JKJ C01 H012 SING N N 20 
JKJ C03 H031 SING N N 21 
JKJ C03 H032 SING N N 22 
JKJ C04 H041 SING N N 23 
JKJ C06 H061 SING N N 24 
JKJ C07 H072 SING N N 25 
JKJ C07 H071 SING N N 26 
JKJ C08 H082 SING N N 27 
JKJ C08 H081 SING N N 28 
JKJ O10 H101 SING N N 29 
JKJ C11 H112 SING N N 30 
JKJ C11 H111 SING N N 31 
JKJ C12 H122 SING N N 32 
JKJ C12 H121 SING N N 33 
JKJ C16 H162 SING N N 34 
JKJ C16 H163 SING N N 35 
JKJ C16 H161 SING N N 36 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
JKJ SMILES           ACDLabs              12.01 "COCC1C2(CCC(N1S(=O)(C)=O)CC2)O"                                                                         
JKJ InChI            InChI                1.03  "InChI=1S/C10H19NO4S/c1-15-7-9-10(12)5-3-8(4-6-10)11(9)16(2,13)14/h8-9,12H,3-7H2,1-2H3/t8-,9-,10-/m1/s1" 
JKJ InChIKey         InChI                1.03  OGRJIDMQZAADCN-OPRDCNLKSA-N                                                                              
JKJ SMILES_CANONICAL CACTVS               3.385 "COC[C@H]1N(C2CCC1(O)CC2)[S](C)(=O)=O"                                                                   
JKJ SMILES           CACTVS               3.385 "COC[CH]1N(C2CCC1(O)CC2)[S](C)(=O)=O"                                                                    
JKJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COC[C@@H]1C2(CCC(N1S(=O)(=O)C)CC2)O"                                                                    
JKJ SMILES           "OpenEye OEToolkits" 2.0.6 "COCC1C2(CCC(N1S(=O)(=O)C)CC2)O"                                                                         
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
JKJ "SYSTEMATIC NAME" ACDLabs              12.01 "(1R,3R,4S)-3-(methoxymethyl)-2-(methylsulfonyl)-2-azabicyclo[2.2.2]octan-4-ol" 
JKJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{R})-3-(methoxymethyl)-2-methylsulfonyl-2-azabicyclo[2.2.2]octan-4-ol"      
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JKJ "Create component" 2018-09-11 RCSB 
JKJ "Initial release"  2018-10-10 RCSB 
# 
