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 #