data_BS1 # _chem_comp.id BS1 _chem_comp.name "(3-EXO)-3-(10,11-DIHYDRO-5H-DIBENZO[A,D][7]ANNULEN-5-YLOXY)-8,8-DIMETHYL-8-AZONIABICYCLO[3.2.1]OCTANE" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C24 H30 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2009-01-16 _chem_comp.pdbx_modified_date 2011-06-04 _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 348.501 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BS1 _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 2W8F _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 BS1 C17 C17 C 0 1 N N N 46.231 37.979 53.600 4.826 0.440 -0.925 C17 BS1 1 BS1 N1 N1 N 1 1 N N N 45.801 37.018 54.621 3.618 0.337 -0.096 N1 BS1 2 BS1 C16 C16 C 0 1 N N N 46.204 35.647 54.239 3.975 0.120 1.313 C16 BS1 3 BS1 C3 C3 C 0 1 N N S 46.307 37.501 55.920 2.777 1.555 -0.241 C3 BS1 4 BS1 C12 C12 C 0 1 N N N 45.437 38.726 56.201 2.078 1.373 -1.608 C12 BS1 5 BS1 C13 C13 C 0 1 N N N 44.145 38.486 55.399 2.051 -0.152 -1.839 C13 BS1 6 BS1 C2 C2 C 0 1 N N R 44.349 37.104 54.761 2.738 -0.756 -0.587 C2 BS1 7 BS1 C8 C8 C 0 1 N N N 46.091 36.471 57.034 1.696 1.495 0.851 C8 BS1 8 BS1 C6 C6 C 0 1 N N N 44.763 35.678 56.951 0.796 0.283 0.591 C6 BS1 9 BS1 C7 C7 C 0 1 N N N 43.863 35.974 55.689 1.654 -0.983 0.479 C7 BS1 10 BS1 O1 O1 O 0 1 N N N 44.978 34.270 57.125 -0.126 0.137 1.673 O1 BS1 11 BS1 C1 C1 C 0 1 N N S 44.120 33.728 58.150 -1.457 -0.182 1.262 C1 BS1 12 BS1 C5 C5 C 0 1 Y N N 44.844 32.807 59.085 -1.385 -1.508 0.613 C5 BS1 13 BS1 C19 C19 C 0 1 Y N N 44.918 33.112 60.448 -0.925 -2.512 1.491 C19 BS1 14 BS1 C23 C23 C 0 1 Y N N 45.598 32.248 61.318 -0.842 -3.825 1.100 C23 BS1 15 BS1 C26 C26 C 0 1 Y N N 46.207 31.074 60.855 -1.233 -4.162 -0.184 C26 BS1 16 BS1 C21 C21 C 0 1 Y N N 46.134 30.766 59.496 -1.656 -3.173 -1.033 C21 BS1 17 BS1 C9 C9 C 0 1 Y N N 45.456 31.636 58.627 -1.701 -1.815 -0.640 C9 BS1 18 BS1 C15 C15 C 0 1 N N N 45.372 31.303 57.163 -2.049 -0.958 -1.837 C15 BS1 19 BS1 C14 C14 C 0 1 N N N 43.968 30.783 56.865 -3.039 0.131 -1.564 C14 BS1 20 BS1 C10 C10 C 0 1 Y N N 42.846 31.810 56.938 -2.588 1.164 -0.552 C10 BS1 21 BS1 C22 C22 C 0 1 Y N N 41.634 31.374 56.381 -2.908 2.459 -1.020 C22 BS1 22 BS1 C25 C25 C 0 1 Y N N 40.494 32.180 56.370 -2.693 3.579 -0.260 C25 BS1 23 BS1 C24 C24 C 0 1 Y N N 40.559 33.456 56.928 -2.158 3.438 1.008 C24 BS1 24 BS1 C18 C18 C 0 1 Y N N 41.758 33.901 57.494 -1.814 2.184 1.442 C18 BS1 25 BS1 C4 C4 C 0 1 Y N N 42.912 33.101 57.517 -2.000 1.041 0.635 C4 BS1 26 BS1 H171 H171 H 0 0 N N N 46.339 38.975 54.055 5.409 -0.476 -0.834 H171 BS1 27 BS1 H172 H172 H 0 0 N N N 47.197 37.661 53.181 4.540 0.587 -1.967 H172 BS1 28 BS1 H173 H173 H 0 0 N N N 45.480 38.022 52.798 5.425 1.287 -0.590 H173 BS1 29 BS1 H161 H161 H 0 0 N N N 46.304 35.585 53.145 4.587 0.950 1.664 H161 BS1 30 BS1 H162 H162 H 0 0 N N N 47.168 35.404 54.710 3.067 0.058 1.912 H162 BS1 31 BS1 H163 H163 H 0 0 N N N 45.439 34.933 54.578 4.536 -0.810 1.406 H163 BS1 32 BS1 H3 H3 H 0 1 N N N 47.388 37.704 55.889 3.366 2.470 -0.198 H3 BS1 33 BS1 H2 H2 H 0 1 N N N 43.792 36.994 53.819 3.296 -1.664 -0.817 H2 BS1 34 BS1 H121 H121 H 0 0 N N N 45.223 38.820 57.276 1.064 1.769 -1.571 H121 BS1 35 BS1 H122 H122 H 0 0 N N N 45.936 39.662 55.909 2.650 1.865 -2.395 H122 BS1 36 BS1 H81C H81C H 0 0 N N N 46.916 35.745 56.980 2.170 1.396 1.828 H81C BS1 37 BS1 H82C H82C H 0 0 N N N 46.053 37.038 57.976 1.099 2.406 0.823 H82C BS1 38 BS1 H131 H131 H 0 0 N N N 43.261 38.497 56.054 1.023 -0.506 -1.915 H131 BS1 39 BS1 H132 H132 H 0 0 N N N 43.965 39.271 54.650 2.610 -0.410 -2.738 H132 BS1 40 BS1 H71C H71C H 0 0 N N N 42.866 36.258 56.057 1.027 -1.826 0.189 H71C BS1 41 BS1 H72C H72C H 0 0 N N N 43.887 35.057 55.082 2.125 -1.191 1.440 H72C BS1 42 BS1 H6 H6 H 0 1 N N N 44.172 36.059 57.797 0.245 0.433 -0.337 H6 BS1 43 BS1 H1 H1 H 0 1 N N N 43.776 34.554 58.790 -2.019 -0.324 2.186 H1 BS1 44 BS1 H19 H19 H 0 1 N N N 44.453 34.009 60.829 -0.630 -2.241 2.494 H19 BS1 45 BS1 H23 H23 H 0 1 N N N 45.654 32.493 62.368 -0.481 -4.581 1.782 H23 BS1 46 BS1 H26 H26 H 0 1 N N N 46.725 30.418 61.539 -1.204 -5.190 -0.512 H26 BS1 47 BS1 H21 H21 H 0 1 N N N 46.595 29.866 59.116 -1.965 -3.439 -2.033 H21 BS1 48 BS1 H151 H151 H 0 0 N N N 45.571 32.204 56.564 -1.133 -0.504 -2.214 H151 BS1 49 BS1 H152 H152 H 0 0 N N N 46.119 30.537 56.907 -2.454 -1.604 -2.616 H152 BS1 50 BS1 H141 H141 H 0 0 N N N 43.978 30.380 55.841 -3.256 0.641 -2.503 H141 BS1 51 BS1 H142 H142 H 0 0 N N N 43.749 30.043 57.649 -3.961 -0.324 -1.204 H142 BS1 52 BS1 H22 H22 H 0 1 N N N 41.582 30.386 55.948 -3.334 2.569 -2.006 H22 BS1 53 BS1 H25 H25 H 0 1 N N N 39.574 31.820 55.935 -2.938 4.558 -0.646 H25 BS1 54 BS1 H24 H24 H 0 1 N N N 39.689 34.096 56.923 -2.014 4.299 1.643 H24 BS1 55 BS1 H18 H18 H 0 1 N N N 41.798 34.890 57.926 -1.390 2.067 2.429 H18 BS1 56 # 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 BS1 C17 N1 SING N N 1 BS1 N1 C16 SING N N 2 BS1 N1 C3 SING N N 3 BS1 N1 C2 SING N N 4 BS1 C3 C12 SING N N 5 BS1 C3 C8 SING N N 6 BS1 C12 C13 SING N N 7 BS1 C13 C2 SING N N 8 BS1 C2 C7 SING N N 9 BS1 C8 C6 SING N N 10 BS1 C6 C7 SING N N 11 BS1 C6 O1 SING N N 12 BS1 O1 C1 SING N N 13 BS1 C1 C5 SING N N 14 BS1 C1 C4 SING N N 15 BS1 C5 C19 SING Y N 16 BS1 C5 C9 DOUB Y N 17 BS1 C19 C23 DOUB Y N 18 BS1 C23 C26 SING Y N 19 BS1 C26 C21 DOUB Y N 20 BS1 C21 C9 SING Y N 21 BS1 C9 C15 SING N N 22 BS1 C15 C14 SING N N 23 BS1 C14 C10 SING N N 24 BS1 C10 C22 DOUB Y N 25 BS1 C10 C4 SING Y N 26 BS1 C22 C25 SING Y N 27 BS1 C25 C24 DOUB Y N 28 BS1 C24 C18 SING Y N 29 BS1 C18 C4 DOUB Y N 30 BS1 C17 H171 SING N N 31 BS1 C17 H172 SING N N 32 BS1 C17 H173 SING N N 33 BS1 C16 H161 SING N N 34 BS1 C16 H162 SING N N 35 BS1 C16 H163 SING N N 36 BS1 C3 H3 SING N N 37 BS1 C2 H2 SING N N 38 BS1 C12 H121 SING N N 39 BS1 C12 H122 SING N N 40 BS1 C8 H81C SING N N 41 BS1 C8 H82C SING N N 42 BS1 C13 H131 SING N N 43 BS1 C13 H132 SING N N 44 BS1 C7 H71C SING N N 45 BS1 C7 H72C SING N N 46 BS1 C6 H6 SING N N 47 BS1 C1 H1 SING N N 48 BS1 C19 H19 SING N N 49 BS1 C23 H23 SING N N 50 BS1 C26 H26 SING N N 51 BS1 C21 H21 SING N N 52 BS1 C15 H151 SING N N 53 BS1 C15 H152 SING N N 54 BS1 C14 H141 SING N N 55 BS1 C14 H142 SING N N 56 BS1 C22 H22 SING N N 57 BS1 C25 H25 SING N N 58 BS1 C24 H24 SING N N 59 BS1 C18 H18 SING N N 60 # 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 BS1 SMILES ACDLabs 10.04 "O(C3c1ccccc1CCc2ccccc23)C5CC4[N+](C)(C(CC4)C5)C" BS1 SMILES_CANONICAL CACTVS 3.352 "C[N+]1(C)[C@H]2CC[C@@H]1CC(C2)O[C@@H]3c4ccccc4CCc5ccccc35" BS1 SMILES CACTVS 3.352 "C[N+]1(C)[CH]2CC[CH]1CC(C2)O[CH]3c4ccccc4CCc5ccccc35" BS1 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C[N+]1([C@H]2CC[C@@H]1CC(C2)OC3c4ccccc4CCc5c3cccc5)C" BS1 SMILES "OpenEye OEToolkits" 1.6.1 "C[N+]1(C2CCC1CC(C2)OC3c4ccccc4CCc5c3cccc5)C" BS1 InChI InChI 1.03 "InChI=1S/C24H30NO/c1-25(2)19-13-14-20(25)16-21(15-19)26-24-22-9-5-3-7-17(22)11-12-18-8-4-6-10-23(18)24/h3-10,19-21,24H,11-16H2,1-2H3/q+1/t19-,20+,21-" BS1 InChIKey InChI 1.03 BADPXOSJBUEVTR-WKCHPHFGSA-N # 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 BS1 "SYSTEMATIC NAME" ACDLabs 10.04 "(3-exo)-3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yloxy)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BS1 "Create component" 2009-01-16 EBI BS1 "Modify aromatic_flag" 2011-06-04 RCSB BS1 "Modify descriptor" 2011-06-04 RCSB #