data_V38 # _chem_comp.id V38 _chem_comp.name "[(1R,5S)-8-[(2R)-2-HYDROXY-2-PHENYL-ETHYL]-8-METHYL-8-AZONIABICYCLO[3.2.1]OCTAN-3-YL] BENZOATE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H28 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2011-01-12 _chem_comp.pdbx_modified_date 2011-06-10 _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 366.473 _chem_comp.one_letter_code ? _chem_comp.three_letter_code V38 _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 2Y58 _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 V38 O2 O2 O 0 1 N N N -98.070 -4.422 -44.071 2.624 2.292 0.289 O2 V38 1 V38 C1 C1 C 0 1 N N N -97.219 -3.603 -43.721 2.952 1.123 0.334 C1 V38 2 V38 C2 C2 C 0 1 Y N N -97.353 -2.821 -42.444 4.353 0.739 0.065 C2 V38 3 V38 C7 C7 C 0 1 Y N N -96.447 -1.775 -42.183 4.733 -0.604 0.116 C7 V38 4 V38 C6 C6 C 0 1 Y N N -96.501 -1.063 -40.979 6.043 -0.956 -0.136 C6 V38 5 V38 C5 C5 C 0 1 Y N N -97.456 -1.411 -40.024 6.978 0.017 -0.438 C5 V38 6 V38 C4 C4 C 0 1 Y N N -98.355 -2.459 -40.275 6.608 1.349 -0.490 C4 V38 7 V38 C3 C3 C 0 1 Y N N -98.299 -3.180 -41.475 5.301 1.715 -0.246 C3 V38 8 V38 O1 O1 O 0 1 N N N -95.978 -3.375 -44.462 2.039 0.179 0.634 O1 V38 9 V38 C8 C8 C 0 1 N N N -95.861 -3.963 -45.751 0.682 0.629 0.886 C8 V38 10 V38 C12 C12 C 0 1 N N N -96.947 -3.485 -46.720 -0.101 0.647 -0.430 C12 V38 11 V38 C11 C11 C 0 1 N N R -96.495 -2.327 -47.607 -0.256 -0.796 -0.936 C11 V38 12 V38 C13 C13 C 0 1 N N N -96.172 -1.174 -46.663 1.130 -1.477 -0.856 C13 V38 13 V38 C14 C14 C 0 1 N N N -94.677 -1.277 -46.400 1.196 -2.073 0.566 C14 V38 14 V38 C10 C10 C 0 1 N N S -94.244 -2.516 -47.172 -0.156 -1.699 1.215 C10 V38 15 V38 C9 C9 C 0 1 N N N -94.428 -3.710 -46.236 0.006 -0.321 1.878 C9 V38 16 V38 N N N 1 1 N N N -95.210 -2.637 -48.266 -1.080 -1.527 0.063 N V38 17 V38 C23 C23 C 0 1 N N N -94.916 -1.635 -49.295 -1.495 -2.834 -0.466 C23 V38 18 V38 C15 C15 C 0 1 N N N -95.138 -3.956 -48.909 -2.250 -0.729 0.452 C15 V38 19 V38 C16 C16 C 0 1 N N R -96.255 -4.052 -49.926 -3.234 -0.661 -0.718 C16 V38 20 V38 O3 O3 O 0 1 N N N -97.308 -4.838 -49.372 -2.595 -0.053 -1.843 O3 V38 21 V38 C17 C17 C 0 1 Y N N -95.749 -4.700 -51.142 -4.434 0.158 -0.319 C17 V38 22 V38 C22 C22 C 0 1 Y N N -95.797 -3.999 -52.353 -4.404 1.535 -0.444 C22 V38 23 V38 C21 C21 C 0 1 Y N N -95.326 -4.585 -53.529 -5.504 2.286 -0.077 C21 V38 24 V38 C20 C20 C 0 1 Y N N -94.816 -5.883 -53.465 -6.635 1.662 0.415 C20 V38 25 V38 C19 C19 C 0 1 Y N N -94.773 -6.585 -52.244 -6.665 0.285 0.540 C19 V38 26 V38 C18 C18 C 0 1 Y N N -95.243 -6.000 -51.071 -5.567 -0.467 0.168 C18 V38 27 V38 H7 H7 H 0 1 N N N -95.701 -1.519 -42.921 4.004 -1.365 0.353 H7 V38 28 V38 H3 H3 H 0 1 N N N -98.977 -4.002 -41.651 5.012 2.755 -0.291 H3 V38 29 V38 H6 H6 H 0 1 N N N -95.811 -0.253 -40.792 6.338 -1.994 -0.097 H6 V38 30 V38 H5 H5 H 0 1 N N N -97.504 -0.873 -39.089 8.003 -0.264 -0.634 H5 V38 31 V38 H4 H4 H 0 1 N N N -99.099 -2.713 -39.534 7.344 2.104 -0.726 H4 V38 32 V38 H8 H8 H 0 1 N N N -96.035 -5.048 -45.700 0.706 1.635 1.306 H8 V38 33 V38 H121 H121 H 0 0 N N N -97.224 -4.328 -47.370 -1.086 1.083 -0.262 H121 V38 34 V38 H122 H122 H 0 0 N N N -97.792 -3.125 -46.115 0.439 1.239 -1.169 H122 V38 35 V38 H91C H91C H 0 0 N N N -93.806 -3.530 -45.347 0.623 -0.416 2.771 H91C V38 36 V38 H92C H92C H 0 0 N N N -94.145 -4.598 -46.820 -0.974 0.071 2.149 H92C V38 37 V38 H11 H11 H 0 1 N N N -97.274 -2.117 -48.354 -0.677 -0.836 -1.940 H11 V38 38 V38 H131 H131 H 0 0 N N N -96.423 -0.207 -47.124 1.208 -2.267 -1.602 H131 V38 39 V38 H132 H132 H 0 0 N N N -96.755 -1.233 -45.732 1.922 -0.741 -0.996 H132 V38 40 V38 H141 H141 H 0 0 N N N -94.468 -1.384 -45.325 1.307 -3.156 0.518 H141 V38 41 V38 H142 H142 H 0 0 N N N -94.133 -0.375 -46.718 2.022 -1.632 1.124 H142 V38 42 V38 H10 H10 H 0 1 N N N -93.207 -2.467 -47.535 -0.503 -2.461 1.913 H10 V38 43 V38 H231 H231 H 0 0 N N N -94.842 -0.641 -48.829 -2.006 -3.396 0.316 H231 V38 44 V38 H232 H232 H 0 0 N N N -93.963 -1.882 -49.785 -2.171 -2.687 -1.308 H232 V38 45 V38 H233 H233 H 0 0 N N N -95.723 -1.630 -50.043 -0.617 -3.387 -0.797 H233 V38 46 V38 H151 H151 H 0 0 N N N -94.166 -4.075 -49.410 -2.737 -1.192 1.310 H151 V38 47 V38 H152 H152 H 0 0 N N N -95.244 -4.750 -48.155 -1.930 0.279 0.717 H152 V38 48 V38 H16 H16 H 0 1 N N N -96.627 -3.048 -50.177 -3.553 -1.669 -0.983 H16 V38 49 V38 HA HA H 0 1 N N N -97.125 -5.013 -48.456 -2.284 0.848 -1.679 HA V38 50 V38 H22 H22 H 0 1 N N N -96.201 -2.998 -52.377 -3.520 2.023 -0.828 H22 V38 51 V38 H18 H18 H 0 1 N N N -95.217 -6.536 -50.134 -5.592 -1.542 0.261 H18 V38 52 V38 H21 H21 H 0 1 N N N -95.355 -4.048 -54.465 -5.481 3.362 -0.175 H21 V38 53 V38 H20 H20 H 0 1 N N N -94.449 -6.356 -54.364 -7.495 2.249 0.701 H20 V38 54 V38 H19 H19 H 0 1 N N N -94.371 -7.587 -52.218 -7.549 -0.203 0.924 H19 V38 55 # 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 V38 N C10 SING N N 1 V38 N C11 SING N N 2 V38 N C15 SING N N 3 V38 N C23 SING N N 4 V38 C1 O1 SING N N 5 V38 C1 C2 SING N N 6 V38 C1 O2 DOUB N N 7 V38 O1 C8 SING N N 8 V38 C2 C3 DOUB Y N 9 V38 C2 C7 SING Y N 10 V38 C3 C4 SING Y N 11 V38 O3 C16 SING N N 12 V38 C4 C5 DOUB Y N 13 V38 C5 C6 SING Y N 14 V38 C6 C7 DOUB Y N 15 V38 C8 C9 SING N N 16 V38 C8 C12 SING N N 17 V38 C9 C10 SING N N 18 V38 C10 C14 SING N N 19 V38 C11 C12 SING N N 20 V38 C11 C13 SING N N 21 V38 C13 C14 SING N N 22 V38 C15 C16 SING N N 23 V38 C16 C17 SING N N 24 V38 C17 C18 DOUB Y N 25 V38 C17 C22 SING Y N 26 V38 C18 C19 SING Y N 27 V38 C19 C20 DOUB Y N 28 V38 C20 C21 SING Y N 29 V38 C21 C22 DOUB Y N 30 V38 C7 H7 SING N N 31 V38 C3 H3 SING N N 32 V38 C6 H6 SING N N 33 V38 C5 H5 SING N N 34 V38 C4 H4 SING N N 35 V38 C8 H8 SING N N 36 V38 C12 H121 SING N N 37 V38 C12 H122 SING N N 38 V38 C9 H91C SING N N 39 V38 C9 H92C SING N N 40 V38 C11 H11 SING N N 41 V38 C13 H131 SING N N 42 V38 C13 H132 SING N N 43 V38 C14 H141 SING N N 44 V38 C14 H142 SING N N 45 V38 C10 H10 SING N N 46 V38 C23 H231 SING N N 47 V38 C23 H232 SING N N 48 V38 C23 H233 SING N N 49 V38 C15 H151 SING N N 50 V38 C15 H152 SING N N 51 V38 C16 H16 SING N N 52 V38 O3 HA SING N N 53 V38 C22 H22 SING N N 54 V38 C18 H18 SING N N 55 V38 C21 H21 SING N N 56 V38 C20 H20 SING N N 57 V38 C19 H19 SING N N 58 # 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 V38 SMILES_CANONICAL CACTVS 3.352 "C[N@+]1(C[C@H](O)c2ccccc2)[C@@H]3CC[C@H]1C[C@H](C3)OC(=O)c4ccccc4" V38 SMILES CACTVS 3.352 "C[N+]1(C[CH](O)c2ccccc2)[CH]3CC[CH]1C[CH](C3)OC(=O)c4ccccc4" V38 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)c3ccccc3)C[C@@H](c4ccccc4)O" V38 SMILES "OpenEye OEToolkits" 1.6.1 "C[N+]1(C2CCC1CC(C2)OC(=O)c3ccccc3)CC(c4ccccc4)O" V38 InChI InChI 1.03 "InChI=1S/C23H28NO3/c1-24(16-22(25)17-8-4-2-5-9-17)19-12-13-20(24)15-21(14-19)27-23(26)18-10-6-3-7-11-18/h2-11,19-22,25H,12-16H2,1H3/q+1/t19-,20+,21+,22-,24+/m0/s1" V38 InChIKey InChI 1.03 UOBMQJGLFUHOEX-KVZQYWQLSA-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 V38 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[(1R,5S)-8-[(2R)-2-hydroxy-2-phenyl-ethyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site V38 "Create component" 2011-01-12 EBI V38 "Modify aromatic_flag" 2011-06-04 RCSB V38 "Modify descriptor" 2011-06-04 RCSB #