data_JOA # _chem_comp.id JOA _chem_comp.name "(1R,4R,5R,6R)-4,6-dimethoxy-2-(methylsulfonyl)-2-azabicyclo[3.3.1]nonane" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H21 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 2018-09-12 _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 263.354 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JOA _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 5QFG _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 JOA C10 C1 C 0 1 N N N 28.451 -12.664 -1.674 0.427 -0.750 0.981 C10 JOA 1 JOA C15 C2 C 0 1 N N N 27.244 -9.758 -1.611 2.796 1.918 1.159 C15 JOA 2 JOA C17 C3 C 0 1 N N N 29.518 -14.855 0.368 0.215 -3.845 0.281 C17 JOA 3 JOA C01 C4 C 0 1 N N N 32.626 -14.881 -1.395 -4.729 0.997 0.365 C01 JOA 4 JOA O02 O1 O 0 1 N N N 32.766 -13.817 -2.145 -3.555 0.676 -0.383 O02 JOA 5 JOA C03 C5 C 0 1 N N R 31.597 -13.519 -2.597 -2.490 0.133 0.407 C03 JOA 6 JOA C04 C6 C 0 1 N N N 31.630 -12.865 -3.913 -1.662 1.272 0.986 C04 JOA 7 JOA C05 C7 C 0 1 N N N 30.263 -12.381 -4.275 -0.828 1.969 -0.084 C05 JOA 8 JOA C06 C8 C 0 1 N N R 29.677 -11.387 -3.243 0.012 0.961 -0.867 C06 JOA 9 JOA C07 C9 C 0 1 N N N 30.629 -11.243 -2.107 -0.921 -0.048 -1.542 C07 JOA 10 JOA C08 C10 C 0 1 N N R 30.969 -12.630 -1.584 -1.662 -0.816 -0.447 C08 JOA 11 JOA C09 C11 C 0 1 N N R 29.760 -13.384 -1.312 -0.674 -1.619 0.388 C09 JOA 12 JOA N11 N1 N 0 1 N N N 28.405 -11.780 -2.753 0.925 0.246 0.031 N11 JOA 13 JOA S12 S1 S 0 1 N N N 27.245 -10.743 -2.946 2.556 0.572 -0.033 S12 JOA 14 JOA O13 O2 O 0 1 N N N 27.610 -9.936 -3.982 2.769 1.036 -1.359 O13 JOA 15 JOA O14 O3 O 0 1 N N N 25.999 -11.295 -3.000 3.171 -0.622 0.433 O14 JOA 16 JOA O16 O4 O 0 1 N N N 29.886 -13.602 -0.005 -0.087 -2.641 -0.426 O16 JOA 17 JOA H102 H1 H 0 0 N N N 28.149 -12.092 -0.784 0.093 -0.277 1.901 H102 JOA 18 JOA H101 H2 H 0 0 N N N 27.706 -13.447 -1.876 1.272 -1.407 1.256 H101 JOA 19 JOA H151 H3 H 0 0 N N N 26.956 -10.342 -0.724 2.485 1.585 2.150 H151 JOA 20 JOA H152 H4 H 0 0 N N N 28.250 -9.339 -1.464 3.848 2.199 1.184 H152 JOA 21 JOA H153 H5 H 0 0 N N N 26.525 -8.939 -1.760 2.197 2.778 0.861 H153 JOA 22 JOA H172 H6 H 0 0 N N N 29.646 -14.967 1.455 -0.700 -4.258 0.705 H172 JOA 23 JOA H173 H7 H 0 0 N N N 28.463 -15.021 0.104 0.656 -4.569 -0.405 H173 JOA 24 JOA H171 H8 H 0 0 N N N 30.147 -15.592 -0.153 0.921 -3.628 1.083 H171 JOA 25 JOA H013 H9 H 0 0 N N N 33.604 -15.173 -0.986 -5.112 0.096 0.844 H013 JOA 26 JOA H011 H10 H 0 0 N N N 31.935 -14.659 -0.569 -4.484 1.737 1.126 H011 JOA 27 JOA H012 H11 H 0 0 N N N 32.221 -15.705 -2.000 -5.487 1.402 -0.305 H012 JOA 28 JOA H031 H12 H 0 0 N N N 30.974 -14.422 -2.683 -2.937 -0.435 1.233 H031 JOA 29 JOA H041 H13 H 0 0 N N N 31.974 -13.585 -4.670 -2.356 2.015 1.416 H041 JOA 30 JOA H042 H14 H 0 0 N N N 32.322 -12.011 -3.878 -1.033 0.923 1.798 H042 JOA 31 JOA H051 H15 H 0 0 N N N 30.317 -11.879 -5.253 -1.490 2.502 -0.772 H051 JOA 32 JOA H052 H16 H 0 0 N N N 29.591 -13.249 -4.345 -0.166 2.700 0.391 H052 JOA 33 JOA H061 H17 H 0 0 N N N 29.586 -10.410 -3.740 0.594 1.487 -1.635 H061 JOA 34 JOA H072 H18 H 0 0 N N N 31.545 -10.742 -2.452 -1.638 0.478 -2.172 H072 JOA 35 JOA H071 H19 H 0 0 N N N 30.165 -10.648 -1.307 -0.340 -0.740 -2.149 H071 JOA 36 JOA H081 H20 H 0 0 N N N 31.602 -12.554 -0.687 -2.349 -1.523 -0.938 H081 JOA 37 JOA H091 H21 H 0 0 N N N 29.793 -14.330 -1.872 -1.220 -2.108 1.206 H091 JOA 38 # 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 JOA C05 C04 SING N N 1 JOA C05 C06 SING N N 2 JOA O13 S12 DOUB N N 3 JOA C04 C03 SING N N 4 JOA C06 N11 SING N N 5 JOA C06 C07 SING N N 6 JOA O14 S12 DOUB N N 7 JOA S12 N11 SING N N 8 JOA S12 C15 SING N N 9 JOA N11 C10 SING N N 10 JOA C03 O02 SING N N 11 JOA C03 C08 SING N N 12 JOA O02 C01 SING N N 13 JOA C07 C08 SING N N 14 JOA C10 C09 SING N N 15 JOA C08 C09 SING N N 16 JOA C09 O16 SING N N 17 JOA O16 C17 SING N N 18 JOA C10 H102 SING N N 19 JOA C10 H101 SING N N 20 JOA C15 H151 SING N N 21 JOA C15 H152 SING N N 22 JOA C15 H153 SING N N 23 JOA C17 H172 SING N N 24 JOA C17 H173 SING N N 25 JOA C17 H171 SING N N 26 JOA C01 H013 SING N N 27 JOA C01 H011 SING N N 28 JOA C01 H012 SING N N 29 JOA C03 H031 SING N N 30 JOA C04 H041 SING N N 31 JOA C04 H042 SING N N 32 JOA C05 H051 SING N N 33 JOA C05 H052 SING N N 34 JOA C06 H061 SING N N 35 JOA C07 H072 SING N N 36 JOA C07 H071 SING N N 37 JOA C08 H081 SING N N 38 JOA C09 H091 SING N N 39 # 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 JOA SMILES ACDLabs 12.01 "C1C(C2C(OC)CCC(N1S(C)(=O)=O)C2)OC" JOA InChI InChI 1.03 "InChI=1S/C11H21NO4S/c1-15-10-5-4-8-6-9(10)11(16-2)7-12(8)17(3,13)14/h8-11H,4-7H2,1-3H3/t8-,9-,10-,11+/m1/s1" JOA InChIKey InChI 1.03 KAAQHBAJQWLEIG-DBIOUOCHSA-N JOA SMILES_CANONICAL CACTVS 3.385 "CO[C@@H]1CC[C@@H]2C[C@H]1[C@H](CN2[S](C)(=O)=O)OC" JOA SMILES CACTVS 3.385 "CO[CH]1CC[CH]2C[CH]1[CH](CN2[S](C)(=O)=O)OC" JOA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CO[C@@H]1CC[C@@H]2C[C@H]1[C@H](CN2S(=O)(=O)C)OC" JOA SMILES "OpenEye OEToolkits" 2.0.6 "COC1CCC2CC1C(CN2S(=O)(=O)C)OC" # 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 JOA "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,4R,5R,6R)-4,6-dimethoxy-2-(methylsulfonyl)-2-azabicyclo[3.3.1]nonane" JOA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{R},4~{R},5~{R},6~{R})-4,6-dimethoxy-2-methylsulfonyl-2-azabicyclo[3.3.1]nonane" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JOA "Create component" 2018-09-12 RCSB JOA "Initial release" 2018-10-10 RCSB #