data_JO7 # _chem_comp.id JO7 _chem_comp.name "(1R,4R,5R,6R)-4-methoxy-2-(methylsulfonyl)-2-azabicyclo[3.3.1]nonan-6-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 JO7 _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 5QFU _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 JO7 C01 C1 C 0 1 N N N -65.488 22.971 14.329 0.369 3.732 0.226 C01 JO7 1 JO7 O02 O1 O 0 1 N N N -64.611 22.490 15.293 0.591 2.493 -0.451 O02 JO7 2 JO7 C03 C2 C 0 1 N N R -64.648 21.128 15.597 1.084 1.446 0.396 C03 JO7 3 JO7 C04 C3 C 0 1 N N N -65.708 20.383 14.759 -0.090 0.704 1.017 C04 JO7 4 JO7 N05 N1 N 0 1 N N N -65.649 19.004 14.924 -0.673 -0.287 0.112 N05 JO7 5 JO7 C06 C4 C 0 1 N N R -64.347 18.540 15.234 0.174 -1.112 -0.756 C06 JO7 6 JO7 C07 C5 C 0 1 N N N -64.120 18.577 16.716 0.929 -2.154 0.068 C07 JO7 7 JO7 C08 C6 C 0 1 N N N -62.763 19.057 17.090 1.826 -1.485 1.105 C08 JO7 8 JO7 C09 C7 C 0 1 N N R -62.471 20.410 16.464 2.746 -0.449 0.473 C09 JO7 9 JO7 O10 O2 O 0 1 N N N -61.216 20.346 15.957 3.750 -1.115 -0.301 O10 JO7 10 JO7 C11 C8 C 0 1 N N R -63.240 20.689 15.258 1.994 0.533 -0.414 C11 JO7 11 JO7 C12 C9 C 0 1 N N N -63.287 19.406 14.531 1.184 -0.213 -1.474 C12 JO7 12 JO7 S13 S1 S 0 1 N N N -66.911 18.134 14.835 -2.326 -0.481 0.065 S13 JO7 13 JO7 O14 O3 O 0 1 N N N -66.621 16.840 14.920 -2.509 -1.822 -0.368 O14 JO7 14 JO7 O15 O4 O 0 1 N N N -67.552 18.486 13.716 -2.764 -0.060 1.350 O15 JO7 15 JO7 C16 C10 C 0 1 N N N -67.840 18.512 16.114 -2.883 0.683 -1.210 C16 JO7 16 JO7 H012 H1 H 0 0 N N N -65.338 24.053 14.203 -0.003 4.471 -0.484 H012 JO7 17 JO7 H013 H2 H 0 0 N N N -65.297 22.461 13.373 -0.365 3.586 1.018 H013 JO7 18 JO7 H011 H3 H 0 0 N N N -66.523 22.779 14.647 1.306 4.083 0.658 H011 JO7 19 JO7 H031 H4 H 0 0 N N N -64.843 20.959 16.666 1.675 1.911 1.196 H031 JO7 20 JO7 H041 H5 H 0 0 N N N -65.546 20.618 13.697 0.199 0.245 1.960 H041 JO7 21 JO7 H042 H6 H 0 0 N N N -66.706 20.732 15.063 -0.875 1.444 1.259 H042 JO7 22 JO7 H061 H7 H 0 0 N N N -64.228 17.503 14.886 -0.454 -1.620 -1.501 H061 JO7 23 JO7 H072 H8 H 0 0 N N N -64.865 19.249 17.167 0.211 -2.804 0.576 H072 JO7 24 JO7 H071 H9 H 0 0 N N N -64.254 17.561 17.115 1.540 -2.770 -0.598 H071 JO7 25 JO7 H082 H10 H 0 0 N N N -62.015 18.330 16.740 1.233 -1.045 1.900 H082 JO7 26 JO7 H081 H11 H 0 0 N N N -62.702 19.147 18.185 2.455 -2.265 1.567 H081 JO7 27 JO7 H091 H12 H 0 0 N N N -62.593 21.210 17.209 3.248 0.112 1.272 H091 JO7 28 JO7 H101 H13 H 0 0 N N N -60.600 20.165 16.657 4.306 -1.718 0.211 H101 JO7 29 JO7 H111 H14 H 0 0 N N N -62.744 21.459 14.649 2.734 1.160 -0.935 H111 JO7 30 JO7 H121 H15 H 0 0 N N N -62.305 18.911 14.571 1.850 -0.822 -2.085 H121 JO7 31 JO7 H122 H16 H 0 0 N N N -63.570 19.575 13.482 0.659 0.500 -2.107 H122 JO7 32 JO7 H163 H17 H 0 0 N N N -67.322 18.226 17.041 -3.966 0.622 -1.309 H163 JO7 33 JO7 H161 H18 H 0 0 N N N -68.032 19.595 16.120 -2.600 1.696 -0.925 H161 JO7 34 JO7 H162 H19 H 0 0 N N N -68.795 17.971 16.046 -2.416 0.429 -2.162 H162 JO7 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 JO7 O15 S13 DOUB N N 1 JO7 C01 O02 SING N N 2 JO7 C12 C06 SING N N 3 JO7 C12 C11 SING N N 4 JO7 C04 N05 SING N N 5 JO7 C04 C03 SING N N 6 JO7 S13 O14 DOUB N N 7 JO7 S13 N05 SING N N 8 JO7 S13 C16 SING N N 9 JO7 N05 C06 SING N N 10 JO7 C06 C07 SING N N 11 JO7 C11 C03 SING N N 12 JO7 C11 C09 SING N N 13 JO7 O02 C03 SING N N 14 JO7 O10 C09 SING N N 15 JO7 C09 C08 SING N N 16 JO7 C07 C08 SING N N 17 JO7 C01 H012 SING N N 18 JO7 C01 H013 SING N N 19 JO7 C01 H011 SING N N 20 JO7 C03 H031 SING N N 21 JO7 C04 H041 SING N N 22 JO7 C04 H042 SING N N 23 JO7 C06 H061 SING N N 24 JO7 C07 H072 SING N N 25 JO7 C07 H071 SING N N 26 JO7 C08 H082 SING N N 27 JO7 C08 H081 SING N N 28 JO7 C09 H091 SING N N 29 JO7 O10 H101 SING N N 30 JO7 C11 H111 SING N N 31 JO7 C12 H121 SING N N 32 JO7 C12 H122 SING N N 33 JO7 C16 H163 SING N N 34 JO7 C16 H161 SING N N 35 JO7 C16 H162 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 JO7 SMILES ACDLabs 12.01 "COC1CN(C2CCC(O)C1C2)S(=O)(C)=O" JO7 InChI InChI 1.03 "InChI=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" JO7 InChIKey InChI 1.03 JFMNJHCRCCEEHH-KYXWUPHJSA-N JO7 SMILES_CANONICAL CACTVS 3.385 "CO[C@H]1CN([C@@H]2CC[C@@H](O)[C@H]1C2)[S](C)(=O)=O" JO7 SMILES CACTVS 3.385 "CO[CH]1CN([CH]2CC[CH](O)[CH]1C2)[S](C)(=O)=O" JO7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CO[C@H]1CN([C@@H]2CC[C@H]([C@H]1C2)O)S(=O)(=O)C" JO7 SMILES "OpenEye OEToolkits" 2.0.6 "COC1CN(C2CCC(C1C2)O)S(=O)(=O)C" # 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 JO7 "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,4R,5R,6R)-4-methoxy-2-(methylsulfonyl)-2-azabicyclo[3.3.1]nonan-6-ol" JO7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{R},4~{R},5~{R},6~{R})-4-methoxy-2-methylsulfonyl-2-azabicyclo[3.3.1]nonan-6-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 JO7 "Create component" 2018-09-11 RCSB JO7 "Initial release" 2018-10-10 RCSB #