data_6S7 # _chem_comp.id 6S7 _chem_comp.name "2-((5-(3,7-Diazabicyclo[3.3.1]nonan-3-yl)pyridin-3-yl)oxy)-N,N-dimethylethanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H26 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-[5-[(1~{R},5~{S})-3,7-diazabicyclo[3.3.1]nonan-3-yl]pyridin-3-yl]oxy-~{N},~{N}-dimethyl-ethanamine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-13 _chem_comp.pdbx_modified_date 2021-03-13 _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 290.404 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6S7 _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 5KE4 _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 6S7 C17 C1 C 0 1 N N N 2.375 30.245 134.912 5.590 -0.452 -1.469 C17 6S7 1 6S7 N16 N1 N 0 1 N N N 1.669 29.755 133.740 5.191 -1.115 -0.220 N16 6S7 2 6S7 C21 C2 C 0 1 N N N 7.123 25.595 127.507 -3.664 -2.188 0.536 C21 6S7 3 6S7 C14 C3 C 0 1 N N N 2.242 27.675 132.654 3.862 0.789 0.558 C14 6S7 4 6S7 C12 C4 C 0 1 Y N N 3.176 23.275 130.275 -0.751 2.158 -0.244 C12 6S7 5 6S7 N11 N2 N 0 1 Y N N 2.477 23.002 131.390 0.426 2.750 -0.212 N11 6S7 6 6S7 C10 C5 C 0 1 Y N N 2.079 23.977 132.216 1.534 2.082 0.043 C10 6S7 7 6S7 C9 C6 C 0 1 Y N N 2.388 25.309 131.940 1.501 0.716 0.290 C9 6S7 8 6S7 C8 C7 C 0 1 Y N N 3.106 25.631 130.799 0.280 0.054 0.265 C8 6S7 9 6S7 C3 C8 C 0 1 N N S 4.764 24.222 126.484 -4.544 0.457 -0.243 C3 6S7 10 6S7 C7 C9 C 0 1 Y N N 3.497 24.593 129.961 -0.868 0.795 -0.002 C7 6S7 11 6S7 C4 C10 C 0 1 N N N 3.881 23.950 127.688 -3.178 1.143 -0.348 C4 6S7 12 6S7 C2 C11 C 0 1 N N N 4.954 25.724 126.294 -4.593 -0.706 -1.241 C2 6S7 13 6S7 C18 C12 C 0 1 N N N 1.249 30.645 132.660 6.149 -2.166 0.147 C18 6S7 14 6S7 C15 C13 C 0 1 N N N 1.317 28.353 133.660 5.037 -0.140 0.868 C15 6S7 15 6S7 O13 O1 O 0 1 N N N 1.970 26.278 132.810 2.648 0.036 0.551 O13 6S7 16 6S7 N5 N3 N 0 1 N N N 4.186 24.869 128.782 -2.119 0.174 -0.037 N5 6S7 17 6S7 C6 C14 C 0 1 N N N 5.040 26.058 128.762 -2.125 -0.947 -0.986 C6 6S7 18 6S7 C19 C15 C 0 1 N N N 6.099 23.506 126.680 -4.719 -0.099 1.174 C19 6S7 19 6S7 N20 N4 N 0 1 N N N 6.885 24.169 127.695 -3.638 -1.049 1.463 N20 6S7 20 6S7 C1 C16 C 0 1 N N R 5.766 26.284 127.442 -3.464 -1.685 -0.897 C1 6S7 21 6S7 H1 H1 H 0 1 N N N 2.590 29.405 135.589 5.628 -1.186 -2.273 H1 6S7 22 6S7 H2 H2 H 0 1 N N N 3.319 30.716 134.601 4.864 0.322 -1.717 H2 6S7 23 6S7 H3 H3 H 0 1 N N N 1.750 30.985 135.433 6.574 -0.000 -1.342 H3 6S7 24 6S7 H5 H5 H 0 1 N N N 7.674 25.763 126.570 -2.865 -2.884 0.792 H5 6S7 25 6S7 H6 H6 H 0 1 N N N 7.705 25.993 128.351 -4.626 -2.695 0.611 H6 6S7 26 6S7 H7 H7 H 0 1 N N N 3.295 27.895 132.883 3.803 1.567 1.319 H7 6S7 27 6S7 H8 H8 H 0 1 N N N 2.013 28.005 131.630 4.010 1.248 -0.420 H8 6S7 28 6S7 H9 H9 H 0 1 N N N 3.488 22.473 129.623 -1.635 2.740 -0.457 H9 6S7 29 6S7 H10 H10 H 0 1 N N N 1.514 23.731 133.103 2.479 2.604 0.060 H10 6S7 30 6S7 H11 H11 H 0 1 N N N 3.354 26.656 130.568 0.222 -1.008 0.453 H11 6S7 31 6S7 H12 H12 H 0 1 N N N 4.275 23.813 125.587 -5.335 1.177 -0.456 H12 6S7 32 6S7 H13 H13 H 0 1 N N N 2.828 24.075 127.397 -3.039 1.521 -1.360 H13 6S7 33 6S7 H14 H14 H 0 1 N N N 4.047 22.918 128.029 -3.132 1.971 0.359 H14 6S7 34 6S7 H15 H15 H 0 1 N N N 5.483 25.909 125.347 -5.554 -1.214 -1.166 H15 6S7 35 6S7 H16 H16 H 0 1 N N N 3.971 26.217 126.267 -4.455 -0.327 -2.253 H16 6S7 36 6S7 H17 H17 H 0 1 N N N 1.593 31.668 132.872 7.120 -1.717 0.354 H17 6S7 37 6S7 H18 H18 H 0 1 N N N 1.685 30.301 131.711 5.794 -2.687 1.036 H18 6S7 38 6S7 H19 H19 H 0 1 N N N 0.152 30.636 132.584 6.244 -2.875 -0.675 H19 6S7 39 6S7 H20 H20 H 0 1 N N N 0.273 28.251 133.330 4.847 -0.666 1.804 H20 6S7 40 6S7 H21 H21 H 0 1 N N N 1.437 27.884 134.648 5.951 0.448 0.961 H21 6S7 41 6S7 H22 H22 H 0 1 N N N 5.794 25.955 129.557 -1.986 -0.567 -1.998 H22 6S7 42 6S7 H23 H23 H 0 1 N N N 4.411 26.938 128.965 -1.314 -1.633 -0.741 H23 6S7 43 6S7 H24 H24 H 0 1 N N N 5.911 22.467 126.989 -4.684 0.720 1.892 H24 6S7 44 6S7 H25 H25 H 0 1 N N N 6.655 23.511 125.731 -5.680 -0.608 1.249 H25 6S7 45 6S7 H26 H26 H 0 1 N N N 6.413 24.053 128.569 -2.739 -0.591 1.447 H26 6S7 46 6S7 H28 H28 H 0 1 N N N 5.915 27.363 127.291 -3.483 -2.527 -1.589 H28 6S7 47 # # 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 6S7 C2 C3 SING N N 1 6S7 C2 C1 SING N N 2 6S7 C3 C19 SING N N 3 6S7 C3 C4 SING N N 4 6S7 C19 N20 SING N N 5 6S7 C1 C21 SING N N 6 6S7 C1 C6 SING N N 7 6S7 C21 N20 SING N N 8 6S7 C4 N5 SING N N 9 6S7 C6 N5 SING N N 10 6S7 N5 C7 SING N N 11 6S7 C7 C12 DOUB Y N 12 6S7 C7 C8 SING Y N 13 6S7 C12 N11 SING Y N 14 6S7 C8 C9 DOUB Y N 15 6S7 N11 C10 DOUB Y N 16 6S7 C9 C10 SING Y N 17 6S7 C9 O13 SING N N 18 6S7 C14 O13 SING N N 19 6S7 C14 C15 SING N N 20 6S7 C18 N16 SING N N 21 6S7 C15 N16 SING N N 22 6S7 N16 C17 SING N N 23 6S7 C17 H1 SING N N 24 6S7 C17 H2 SING N N 25 6S7 C17 H3 SING N N 26 6S7 C21 H5 SING N N 27 6S7 C21 H6 SING N N 28 6S7 C14 H7 SING N N 29 6S7 C14 H8 SING N N 30 6S7 C12 H9 SING N N 31 6S7 C10 H10 SING N N 32 6S7 C8 H11 SING N N 33 6S7 C3 H12 SING N N 34 6S7 C4 H13 SING N N 35 6S7 C4 H14 SING N N 36 6S7 C2 H15 SING N N 37 6S7 C2 H16 SING N N 38 6S7 C18 H17 SING N N 39 6S7 C18 H18 SING N N 40 6S7 C18 H19 SING N N 41 6S7 C15 H20 SING N N 42 6S7 C15 H21 SING N N 43 6S7 C6 H22 SING N N 44 6S7 C6 H23 SING N N 45 6S7 C19 H24 SING N N 46 6S7 C19 H25 SING N N 47 6S7 N20 H26 SING N N 48 6S7 C1 H28 SING N N 49 # # 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 6S7 InChI InChI 1.03 "InChI=1S/C16H26N4O/c1-19(2)3-4-21-16-6-15(9-18-10-16)20-11-13-5-14(12-20)8-17-7-13/h6,9-10,13-14,17H,3-5,7-8,11-12H2,1-2H3/t13-,14+" 6S7 InChIKey InChI 1.03 YXMGPQOPWMCEQM-OKILXGFUSA-N 6S7 SMILES_CANONICAL CACTVS 3.385 "CN(C)CCOc1cncc(c1)N2C[C@H]3CNC[C@H](C3)C2" 6S7 SMILES CACTVS 3.385 "CN(C)CCOc1cncc(c1)N2C[CH]3CNC[CH](C3)C2" 6S7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CN(C)CCOc1cc(cnc1)N2C[C@@H]3C[C@H](C2)CNC3" 6S7 SMILES "OpenEye OEToolkits" 2.0.5 "CN(C)CCOc1cc(cnc1)N2CC3CC(C2)CNC3" # _pdbx_chem_comp_identifier.comp_id 6S7 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.5 _pdbx_chem_comp_identifier.identifier "2-[5-[(1~{R},5~{S})-3,7-diazabicyclo[3.3.1]nonan-3-yl]pyridin-3-yl]oxy-~{N},~{N}-dimethyl-ethanamine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6S7 "Create component" 2016-06-13 RCSB 6S7 "Initial release" 2016-07-06 RCSB 6S7 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 6S7 _pdbx_chem_comp_synonyms.name "2-[5-[(1~{R},5~{S})-3,7-diazabicyclo[3.3.1]nonan-3-yl]pyridin-3-yl]oxy-~{N},~{N}-dimethyl-ethanamine" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##