data_KG2
# 
_chem_comp.id                                    KG2 
_chem_comp.name                                  "[(3~{S})-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-oxidanyl-2,2-diphenyl-ethanoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H26 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2022-09-18 
_chem_comp.pdbx_modified_date                    2023-07-21 
_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                        352.447 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KG2 
_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        8GTU 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
KG2 C4  C1  C 0 1 N N N 22.819 -21.293 -11.195 3.138  1.513  0.887  C4  KG2 1  
KG2 C14 C2  C 0 1 Y N N 15.357 -21.884 -10.217 -2.263 -3.533 1.052  C14 KG2 2  
KG2 C5  C3  C 0 1 N N N 24.351 -21.280 -11.237 4.366  2.018  0.116  C5  KG2 3  
KG2 C6  C4  C 0 1 N N N 24.768 -20.421 -12.425 4.904  0.881  -0.755 C6  KG2 4  
KG2 C11 C5  C 0 1 Y N N 17.112 -19.763 -10.399 -1.385 -1.815 -0.928 C11 KG2 5  
KG2 C7  C6  C 0 1 N N S 22.335 -19.916 -10.709 2.090  1.043  -0.130 C7  KG2 6  
KG2 C8  C7  C 0 1 N N N 19.964 -20.153 -10.082 -0.260 0.652  -0.041 C8  KG2 7  
KG2 C9  C8  C 0 1 N N N 19.131 -21.270 -10.774 -1.510 0.142  0.627  C9  KG2 8  
KG2 C10 C9  C 0 1 Y N N 17.625 -21.055 -10.499 -1.674 -1.327 0.333  C10 KG2 9  
KG2 C12 C10 C 0 1 Y N N 15.756 -19.539 -10.204 -1.530 -3.163 -1.197 C12 KG2 10 
KG2 C13 C11 C 0 1 Y N N 14.882 -20.599 -10.118 -1.975 -4.021 -0.208 C13 KG2 11 
KG2 N1  N1  N 1 1 N N N 23.632 -19.494 -12.793 4.082  -0.319 -0.578 N1  KG2 12 
KG2 C3  C12 C 0 1 N N N 22.316 -21.563 -12.620 3.545  0.314  1.753  C3  KG2 13 
KG2 C1  C13 C 0 1 N N N 24.102 -18.406 -13.723 4.631  -1.387 -1.423 C1  KG2 14 
KG2 C2  C14 C 0 1 N N N 22.554 -20.313 -13.458 4.126  -0.774 0.813  C2  KG2 15 
KG2 O1  O1  O 0 1 N N N 20.907 -19.667 -10.907 0.928  0.529  0.573  O1  KG2 16 
KG2 O2  O2  O 0 1 N N N 19.802 -19.783 -8.951  -0.326 1.173  -1.129 O2  KG2 17 
KG2 O3  O3  O 0 1 N N N 19.291 -21.121 -12.187 -1.409 0.336  2.039  O3  KG2 18 
KG2 C15 C15 C 0 1 Y N N 16.716 -22.107 -10.415 -2.113 -2.186 1.323  C15 KG2 19 
KG2 C16 C16 C 0 1 Y N N 19.770 -22.644 -10.492 -2.704 0.896  0.101  C16 KG2 20 
KG2 C17 C17 C 0 1 Y N N 20.581 -22.866 -9.384  -3.073 0.769  -1.225 C17 KG2 21 
KG2 C18 C18 C 0 1 Y N N 21.194 -24.093 -9.173  -4.168 1.460  -1.708 C18 KG2 22 
KG2 C19 C19 C 0 1 Y N N 21.030 -25.112 -10.088 -4.895 2.279  -0.864 C19 KG2 23 
KG2 C20 C20 C 0 1 Y N N 20.262 -24.904 -11.211 -4.527 2.407  0.462  C20 KG2 24 
KG2 C21 C21 C 0 1 Y N N 19.649 -23.677 -11.418 -3.435 1.711  0.946  C21 KG2 25 
KG2 C22 C22 C 0 1 N N N 23.081 -18.865 -11.528 2.701  -0.063 -0.993 C22 KG2 26 
KG2 H1  H1  H 0 1 N N N 22.465 -22.080 -10.513 2.730  2.309  1.510  H1  KG2 27 
KG2 H2  H2  H 0 1 N N N 14.677 -22.720 -10.141 -2.610 -4.203 1.825  H2  KG2 28 
KG2 H3  H3  H 0 1 N N N 24.732 -22.304 -11.362 4.080  2.859  -0.515 H3  KG2 29 
KG2 H4  H4  H 0 1 N N N 24.749 -20.851 -10.305 5.134  2.335  0.822  H4  KG2 30 
KG2 H5  H5  H 0 1 N N N 25.006 -21.069 -13.282 4.879  1.185  -1.802 H5  KG2 31 
KG2 H6  H6  H 0 1 N N N 25.654 -19.828 -12.156 5.931  0.659  -0.467 H6  KG2 32 
KG2 H7  H7  H 0 1 N N N 17.782 -18.920 -10.475 -1.038 -1.145 -1.700 H7  KG2 33 
KG2 H8  H8  H 0 1 N N N 22.595 -19.798 -9.647  1.793  1.879  -0.763 H8  KG2 34 
KG2 H9  H9  H 0 1 N N N 15.385 -18.528 -10.119 -1.304 -3.545 -2.181 H9  KG2 35 
KG2 H10 H10 H 0 1 N N N 13.827 -20.421 -9.973  -2.096 -5.073 -0.421 H10 KG2 36 
KG2 H11 H11 H 0 1 N N N 21.241 -21.796 -12.597 4.310  0.621  2.466  H11 KG2 37 
KG2 H12 H12 H 0 1 N N N 22.866 -22.411 -13.054 2.673  -0.059 2.292  H12 KG2 38 
KG2 H13 H13 H 0 1 N N N 24.887 -17.815 -13.229 5.660  -1.593 -1.126 H13 KG2 39 
KG2 H14 H14 H 0 1 N N N 24.506 -18.858 -14.641 4.031  -2.289 -1.304 H14 KG2 40 
KG2 H15 H15 H 0 1 N N N 23.256 -17.751 -13.978 4.611  -1.072 -2.467 H15 KG2 41 
KG2 H16 H16 H 0 1 N N N 21.626 -19.725 -13.521 3.533  -1.682 0.916  H16 KG2 42 
KG2 H17 H17 H 0 1 N N N 22.876 -20.600 -14.470 5.159  -0.985 1.092  H17 KG2 43 
KG2 H18 H18 H 0 1 N N N 20.204 -21.244 -12.417 -1.301 1.260  2.303  H18 KG2 44 
KG2 H19 H19 H 0 1 N N N 17.075 -23.121 -10.506 -2.338 -1.804 2.308  H19 KG2 45 
KG2 H20 H20 H 0 1 N N N 20.737 -22.068 -8.674  -2.504 0.129  -1.884 H20 KG2 46 
KG2 H21 H21 H 0 1 N N N 21.799 -24.250 -8.293  -4.456 1.361  -2.744 H21 KG2 47 
KG2 H22 H22 H 0 1 N N N 21.502 -26.069 -9.924  -5.751 2.820  -1.241 H22 KG2 48 
KG2 H23 H23 H 0 1 N N N 20.136 -25.698 -11.933 -5.094 3.047  1.121  H23 KG2 49 
KG2 H24 H24 H 0 1 N N N 19.067 -23.520 -12.314 -3.147 1.810  1.982  H24 KG2 50 
KG2 H25 H25 H 0 1 N N N 23.911 -18.459 -10.931 2.115  -0.975 -0.881 H25 KG2 51 
KG2 H26 H26 H 0 1 N N N 22.390 -18.052 -11.796 2.688  0.246  -2.039 H26 KG2 52 
# 
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 
KG2 C1  N1  SING N N 1  
KG2 C2  N1  SING N N 2  
KG2 C2  C3  SING N N 3  
KG2 N1  C6  SING N N 4  
KG2 N1  C22 SING N N 5  
KG2 C3  C4  SING N N 6  
KG2 C6  C5  SING N N 7  
KG2 O3  C9  SING N N 8  
KG2 C22 C7  SING N N 9  
KG2 C21 C20 DOUB Y N 10 
KG2 C21 C16 SING Y N 11 
KG2 C5  C4  SING N N 12 
KG2 C20 C19 SING Y N 13 
KG2 C4  C7  SING N N 14 
KG2 O1  C7  SING N N 15 
KG2 O1  C8  SING N N 16 
KG2 C9  C10 SING N N 17 
KG2 C9  C16 SING N N 18 
KG2 C9  C8  SING N N 19 
KG2 C10 C15 DOUB Y N 20 
KG2 C10 C11 SING Y N 21 
KG2 C16 C17 DOUB Y N 22 
KG2 C15 C14 SING Y N 23 
KG2 C11 C12 DOUB Y N 24 
KG2 C14 C13 DOUB Y N 25 
KG2 C12 C13 SING Y N 26 
KG2 C19 C18 DOUB Y N 27 
KG2 C8  O2  DOUB N N 28 
KG2 C17 C18 SING Y N 29 
KG2 C4  H1  SING N N 30 
KG2 C14 H2  SING N N 31 
KG2 C5  H3  SING N N 32 
KG2 C5  H4  SING N N 33 
KG2 C6  H5  SING N N 34 
KG2 C6  H6  SING N N 35 
KG2 C11 H7  SING N N 36 
KG2 C7  H8  SING N N 37 
KG2 C12 H9  SING N N 38 
KG2 C13 H10 SING N N 39 
KG2 C3  H11 SING N N 40 
KG2 C3  H12 SING N N 41 
KG2 C1  H13 SING N N 42 
KG2 C1  H14 SING N N 43 
KG2 C1  H15 SING N N 44 
KG2 C2  H16 SING N N 45 
KG2 C2  H17 SING N N 46 
KG2 O3  H18 SING N N 47 
KG2 C15 H19 SING N N 48 
KG2 C17 H20 SING N N 49 
KG2 C18 H21 SING N N 50 
KG2 C19 H22 SING N N 51 
KG2 C20 H23 SING N N 52 
KG2 C21 H24 SING N N 53 
KG2 C22 H25 SING N N 54 
KG2 C22 H26 SING N N 55 
# 
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 
KG2 InChI            InChI                1.06  "InChI=1S/C22H26NO3/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,25H,12-16H2,1H3/q+1/t17-,20-,23+/m1/s1" 
KG2 InChIKey         InChI                1.06  HOOSGZJRQIVJSZ-LLBVYWAGSA-N                                                                                                                               
KG2 SMILES_CANONICAL CACTVS               3.385 "C[N+]12CCC(CC1)[C@@H](C2)OC(=O)C(O)(c3ccccc3)c4ccccc4"                                                                                                   
KG2 SMILES           CACTVS               3.385 "C[N+]12CCC(CC1)[CH](C2)OC(=O)C(O)(c3ccccc3)c4ccccc4"                                                                                                     
KG2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[N+]12CCC(CC1)[C@@H](C2)OC(=O)C(c3ccccc3)(c4ccccc4)O"                                                                                                   
KG2 SMILES           "OpenEye OEToolkits" 2.0.7 "C[N+]12CCC(CC1)C(C2)OC(=O)C(c3ccccc3)(c4ccccc4)O"                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           KG2 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "[(3~{S})-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-oxidanyl-2,2-diphenyl-ethanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
KG2 "Create component" 2022-09-18 PDBJ 
KG2 "Initial release"  2023-07-26 RCSB 
# 
