data_BS2 # _chem_comp.id BS2 _chem_comp.name "(3-ENDO,8-ANTI)-8-BENZYL-3-(10,11-DIHYDRO-5H-DIBENZO[A,D][7]ANNULEN-5-YLOXY)-8-AZONIABICYCLO[3.2.1]OCTANE" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C29 H32 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 410.570 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BS2 _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 2W8G _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 BS2 CAY CAY C 0 1 Y N N 53.564 -26.900 4.375 -2.273 1.563 -0.496 CAY BS2 1 BS2 CAL CAL C 0 1 Y N N 53.062 -25.828 5.080 -1.499 2.400 -1.328 CAL BS2 2 BS2 CAF CAF C 0 1 Y N N 52.232 -24.929 4.445 -1.431 3.755 -1.120 CAF BS2 3 BS2 CAD CAD C 0 1 Y N N 51.910 -25.092 3.110 -2.142 4.301 -0.067 CAD BS2 4 BS2 CAJ CAJ C 0 1 Y N N 52.426 -26.155 2.393 -2.869 3.474 0.747 CAJ BS2 5 BS2 CAW CAW C 0 1 Y N N 53.227 -27.071 3.059 -2.916 2.073 0.546 CAW BS2 6 BS2 CAN CAN C 0 1 N N N 53.764 -28.200 2.193 -3.696 1.434 1.674 CAN BS2 7 BS2 CAO CAO C 0 1 N N N 55.207 -27.771 1.866 -4.669 0.381 1.243 CAO BS2 8 BS2 CAX CAX C 0 1 Y N N 56.132 -28.132 3.045 -4.046 -0.814 0.555 CAX BS2 9 BS2 CAK CAK C 0 1 Y N N 57.396 -28.480 2.538 -4.603 -2.003 1.082 CAK BS2 10 BS2 CAE CAE C 0 1 Y N N 58.405 -28.868 3.415 -4.266 -3.240 0.599 CAE BS2 11 BS2 CAG CAG C 0 1 Y N N 58.128 -28.891 4.785 -3.364 -3.332 -0.445 CAG BS2 12 BS2 CAM CAM C 0 1 Y N N 56.856 -28.554 5.285 -2.809 -2.178 -0.939 CAM BS2 13 BS2 CAZ CAZ C 0 1 Y N N 55.826 -28.175 4.424 -3.132 -0.913 -0.404 CAZ BS2 14 BS2 CBD CBD C 0 1 N N N 54.485 -27.820 5.211 -2.293 0.163 -0.977 CBD BS2 15 BS2 OAU OAU O 0 1 N N N 53.662 -28.896 5.817 -0.944 -0.303 -0.913 OAU BS2 16 BS2 CBA CBA C 0 1 N N N 52.382 -28.509 6.433 -0.417 -0.380 0.413 CBA BS2 17 BS2 CAT CAT C 0 1 N N N 52.514 -28.147 7.922 0.728 0.626 0.565 CAT BS2 18 BS2 CAS CAS C 0 1 N N N 51.375 -29.657 6.332 0.102 -1.796 0.674 CAS BS2 19 BS2 CBB CBB C 0 1 N N R 51.836 -30.816 7.238 1.308 -2.061 -0.242 CBB BS2 20 BS2 CAP CAP C 0 1 N N N 53.347 -31.072 7.014 0.923 -1.617 -1.672 CAP BS2 21 BS2 CAQ CAQ C 0 1 N N N 54.024 -30.107 8.029 1.308 -0.124 -1.739 CAQ BS2 22 BS2 CBC CBC C 0 1 N N S 52.870 -29.397 8.733 1.891 0.197 -0.343 CBC BS2 23 BS2 NBE NBE N 1 1 N N N 51.792 -30.410 8.662 2.382 -1.114 0.159 NBE BS2 24 BS2 CAR CAR C 0 1 N N N 52.222 -31.495 9.572 3.653 -1.471 -0.485 CAR BS2 25 BS2 CAV CAV C 0 1 Y N N 51.741 -32.918 9.254 4.748 -0.573 0.032 CAV BS2 26 BS2 CAH CAH C 0 1 Y N N 50.480 -33.168 8.729 5.475 -0.942 1.148 CAH BS2 27 BS2 CAB CAB C 0 1 Y N N 50.057 -34.469 8.478 6.479 -0.118 1.622 CAB BS2 28 BS2 CAA CAA C 0 1 Y N N 50.897 -35.520 8.774 6.755 1.074 0.980 CAA BS2 29 BS2 CAC CAC C 0 1 Y N N 52.143 -35.286 9.318 6.029 1.442 -0.137 CAC BS2 30 BS2 CAI CAI C 0 1 Y N N 52.575 -33.991 9.558 5.028 0.617 -0.614 CAI BS2 31 BS2 HAL HAL H 0 1 N N N 53.316 -25.693 6.121 -0.947 1.964 -2.147 HAL BS2 32 BS2 HBD HBD H 0 1 N N N 54.920 -27.323 6.091 -2.535 0.207 -2.039 HBD BS2 33 BS2 HAF HAF H 0 1 N N N 51.830 -24.091 4.995 -0.833 4.382 -1.766 HAF BS2 34 BS2 HAD HAD H 0 1 N N N 51.252 -24.385 2.625 -2.124 5.366 0.111 HAD BS2 35 BS2 HAJ HAJ H 0 1 N N N 52.211 -26.270 1.341 -3.424 3.904 1.569 HAJ BS2 36 BS2 HAN1 HAN1 H 0 0 N N N 53.745 -29.159 2.731 -2.989 0.985 2.371 HAN1 BS2 37 BS2 HAN2 HAN2 H 0 0 N N N 53.159 -28.359 1.288 -4.244 2.215 2.201 HAN2 BS2 38 BS2 HAO1 HAO1 H 0 0 N N N 55.548 -28.293 0.960 -5.208 0.030 2.123 HAO1 BS2 39 BS2 HAO2 HAO2 H 0 0 N N N 55.236 -26.684 1.697 -5.389 0.835 0.562 HAO2 BS2 40 BS2 HAK HAK H 0 1 N N N 57.583 -28.447 1.475 -5.316 -1.934 1.890 HAK BS2 41 BS2 HAE HAE H 0 1 N N N 59.381 -29.145 3.045 -4.699 -4.132 1.028 HAE BS2 42 BS2 HAG HAG H 0 1 N N N 58.908 -29.174 5.476 -3.101 -4.292 -0.863 HAG BS2 43 BS2 HAM HAM H 0 1 N N N 56.675 -28.589 6.349 -2.108 -2.240 -1.759 HAM BS2 44 BS2 HBA HBA H 0 1 N N N 52.042 -27.621 5.880 -1.204 -0.145 1.130 HBA BS2 45 BS2 HAT1 HAT1 H 0 0 N N N 53.307 -27.395 8.045 0.384 1.618 0.273 HAT1 BS2 46 BS2 HAT2 HAT2 H 0 0 N N N 51.557 -27.742 8.283 1.062 0.645 1.602 HAT2 BS2 47 BS2 HAS1 HAS1 H 0 0 N N N 50.384 -29.307 6.657 0.408 -1.887 1.716 HAS1 BS2 48 BS2 HAS2 HAS2 H 0 0 N N N 51.314 -30.004 5.290 -0.686 -2.519 0.458 HAS2 BS2 49 BS2 HBC HBC H 0 1 N N N 53.073 -29.067 9.762 2.677 0.952 -0.389 HBC BS2 50 BS2 HBB HBB H 0 1 N N N 51.190 -31.676 7.009 1.629 -3.102 -0.207 HBB BS2 51 BS2 HAP1 HAP1 H 0 0 N N N 53.614 -32.121 7.211 1.485 -2.187 -2.411 HAP1 BS2 52 BS2 HAP2 HAP2 H 0 0 N N N 53.663 -30.894 5.976 -0.149 -1.739 -1.832 HAP2 BS2 53 BS2 HAQ1 HAQ1 H 0 0 N N N 54.642 -30.664 8.749 2.060 0.039 -2.511 HAQ1 BS2 54 BS2 HAQ2 HAQ2 H 0 0 N N N 54.700 -29.397 7.531 0.426 0.487 -1.931 HAQ2 BS2 55 BS2 HAR1 HAR1 H 0 0 N N N 53.322 -31.516 9.547 3.897 -2.509 -0.257 HAR1 BS2 56 BS2 HAR2 HAR2 H 0 0 N N N 51.767 -31.250 10.543 3.561 -1.348 -1.564 HAR2 BS2 57 BS2 HAH HAH H 0 1 N N N 49.819 -32.342 8.513 5.259 -1.874 1.650 HAH BS2 58 BS2 HAI HAI H 0 1 N N N 53.554 -33.815 9.979 4.462 0.903 -1.488 HAI BS2 59 BS2 HAB HAB H 0 1 N N N 49.080 -34.653 8.056 7.047 -0.406 2.494 HAB BS2 60 BS2 HAA HAA H 0 1 N N N 50.578 -36.533 8.579 7.539 1.718 1.350 HAA BS2 61 BS2 HAC HAC H 0 1 N N N 52.787 -36.119 9.559 6.245 2.374 -0.639 HAC BS2 62 BS2 HBE HBE H 0 1 N N N 50.870 -30.126 8.925 2.483 -1.095 1.162 HBE BS2 63 # 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 BS2 CAY CAL SING Y N 1 BS2 CAY CAW DOUB Y N 2 BS2 CAY CBD SING N N 3 BS2 CAL CAF DOUB Y N 4 BS2 CAF CAD SING Y N 5 BS2 CAD CAJ DOUB Y N 6 BS2 CAJ CAW SING Y N 7 BS2 CAW CAN SING N N 8 BS2 CAN CAO SING N N 9 BS2 CAO CAX SING N N 10 BS2 CAX CAK SING Y N 11 BS2 CAX CAZ DOUB Y N 12 BS2 CAK CAE DOUB Y N 13 BS2 CAE CAG SING Y N 14 BS2 CAG CAM DOUB Y N 15 BS2 CAM CAZ SING Y N 16 BS2 CAZ CBD SING N N 17 BS2 CBD OAU SING N N 18 BS2 OAU CBA SING N N 19 BS2 CBA CAT SING N N 20 BS2 CBA CAS SING N N 21 BS2 CAT CBC SING N N 22 BS2 CAS CBB SING N N 23 BS2 CBB CAP SING N N 24 BS2 CBB NBE SING N N 25 BS2 CAP CAQ SING N N 26 BS2 CAQ CBC SING N N 27 BS2 CBC NBE SING N N 28 BS2 NBE CAR SING N N 29 BS2 CAR CAV SING N N 30 BS2 CAV CAH SING Y N 31 BS2 CAV CAI DOUB Y N 32 BS2 CAH CAB DOUB Y N 33 BS2 CAB CAA SING Y N 34 BS2 CAA CAC DOUB Y N 35 BS2 CAC CAI SING Y N 36 BS2 CAL HAL SING N N 37 BS2 CBD HBD SING N N 38 BS2 CAF HAF SING N N 39 BS2 CAD HAD SING N N 40 BS2 CAJ HAJ SING N N 41 BS2 CAN HAN1 SING N N 42 BS2 CAN HAN2 SING N N 43 BS2 CAO HAO1 SING N N 44 BS2 CAO HAO2 SING N N 45 BS2 CAK HAK SING N N 46 BS2 CAE HAE SING N N 47 BS2 CAG HAG SING N N 48 BS2 CAM HAM SING N N 49 BS2 CBA HBA SING N N 50 BS2 CAT HAT1 SING N N 51 BS2 CAT HAT2 SING N N 52 BS2 CAS HAS1 SING N N 53 BS2 CAS HAS2 SING N N 54 BS2 CBC HBC SING N N 55 BS2 CBB HBB SING N N 56 BS2 CAP HAP1 SING N N 57 BS2 CAP HAP2 SING N N 58 BS2 CAQ HAQ1 SING N N 59 BS2 CAQ HAQ2 SING N N 60 BS2 CAR HAR1 SING N N 61 BS2 CAR HAR2 SING N N 62 BS2 CAH HAH SING N N 63 BS2 CAI HAI SING N N 64 BS2 CAB HAB SING N N 65 BS2 CAA HAA SING N N 66 BS2 CAC HAC SING N N 67 BS2 NBE HBE SING N N 68 # 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 BS2 SMILES ACDLabs 10.04 "O(C3c1ccccc1CCc2ccccc23)C6CC5[NH+](Cc4ccccc4)C(CC5)C6" BS2 SMILES_CANONICAL CACTVS 3.352 "C1C[C@H]2CC(C[C@@H]1[NH+]2Cc3ccccc3)OC4c5ccccc5CCc6ccccc46" BS2 SMILES CACTVS 3.352 "C1C[CH]2CC(C[CH]1[NH+]2Cc3ccccc3)OC4c5ccccc5CCc6ccccc46" BS2 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1ccc(cc1)C[NH+]2[C@@H]3CC[C@H]2CC(C3)OC4c5ccccc5CCc6c4cccc6" BS2 SMILES "OpenEye OEToolkits" 1.6.1 "c1ccc(cc1)C[NH+]2C3CCC2CC(C3)OC4c5ccccc5CCc6c4cccc6" BS2 InChI InChI 1.03 "InChI=1S/C29H31NO/c1-2-8-21(9-3-1)20-30-24-16-17-25(30)19-26(18-24)31-29-27-12-6-4-10-22(27)14-15-23-11-5-7-13-28(23)29/h1-13,24-26,29H,14-20H2/p+1/t24-,25+,26+" BS2 InChIKey InChI 1.03 DZOFIEFQFCWGIY-GPOLMCQNSA-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 BS2 "SYSTEMATIC NAME" ACDLabs 10.04 "(3-endo,8-anti)-8-benzyl-3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yloxy)-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 BS2 "Create component" 2009-01-16 EBI BS2 "Modify aromatic_flag" 2011-06-04 RCSB BS2 "Modify descriptor" 2011-06-04 RCSB #