data_A1LW2
# 
_chem_comp.id                                    A1LW2 
_chem_comp.name                                  "[(1~{R},5~{S})-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(2-iodanylphenyl)phenyl]methyl]-dimethyl-azanium" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H31 I N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2024-01-25 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        472.425 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LW2 
_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        8Y0H 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1LW2 C4  C1  C 0 1 N N N N N N 131.388 134.965 153.246 -5.801 -1.984 -0.634 C4  A1LW2 1  
A1LW2 C5  C2  C 0 1 N N N N N N 130.864 134.213 154.430 -4.944 -0.896 -1.234 C5  A1LW2 2  
A1LW2 C6  C3  C 0 1 N N N N N N 131.735 133.583 155.203 -4.655 0.170  -0.523 C6  A1LW2 3  
A1LW2 C7  C4  C 0 1 N N R N N N 133.178 134.030 155.108 -5.221 0.246  0.884  C7  A1LW2 4  
A1LW2 C8  C5  C 0 1 N N N N N N 133.141 135.569 154.913 -5.044 -1.090 1.630  C8  A1LW2 5  
A1LW2 C13 C6  C 0 1 N N N N N N 130.567 131.015 154.396 -1.547 2.081  -1.302 C13 A1LW2 6  
A1LW2 C15 C7  C 0 1 Y N N N N N 128.361 130.063 153.644 0.703  1.044  -1.654 C15 A1LW2 7  
A1LW2 C17 C8  C 0 1 Y N N N N N 128.114 127.750 152.983 2.514  1.442  -0.129 C17 A1LW2 8  
A1LW2 C20 C9  C 0 1 Y N N N N N 127.291 126.648 152.414 3.923  1.218  0.279  C20 A1LW2 9  
A1LW2 C21 C10 C 0 1 Y N N N N N 126.176 126.208 153.132 4.743  2.302  0.586  C21 A1LW2 10 
A1LW2 C22 C11 C 0 1 Y N N N N N 125.362 125.199 152.640 6.053  2.088  0.966  C22 A1LW2 11 
A1LW2 C24 C12 C 0 1 Y N N N N N 126.738 125.021 150.691 5.744  -0.280 0.737  C24 A1LW2 12 
A1LW2 C1  C13 C 0 1 N N N N N N 133.242 132.733 152.791 -7.431 0.380  -0.441 C1  A1LW2 13 
A1LW2 C11 C14 C 0 1 N N N N N N 128.957 132.296 155.809 -1.964 -0.275 -1.121 C11 A1LW2 14 
A1LW2 C12 C15 C 0 1 N N N N N N 130.207 130.448 156.791 -2.289 1.151  0.781  C12 A1LW2 15 
A1LW2 C14 C16 C 0 1 Y N N N N N 129.695 129.864 153.968 -0.114 1.859  -0.891 C14 A1LW2 16 
A1LW2 C16 C17 C 0 1 Y N N N N N 127.583 129.027 153.159 2.015  0.833  -1.279 C16 A1LW2 17 
A1LW2 C18 C18 C 0 1 Y N N N N N 129.454 127.555 153.314 1.690  2.270  0.629  C18 A1LW2 18 
A1LW2 C19 C19 C 0 1 Y N N N N N 130.229 128.595 153.798 0.379  2.470  0.248  C19 A1LW2 19 
A1LW2 C2  C20 C 0 1 N N N N N N 133.681 133.938 153.625 -6.730 -0.101 0.831  C2  A1LW2 20 
A1LW2 C23 C21 C 0 1 Y N N N N N 125.642 124.609 151.426 6.552  0.800  1.041  C23 A1LW2 21 
A1LW2 C25 C22 C 0 1 Y N N N N N 127.554 126.031 151.183 4.430  -0.078 0.363  C25 A1LW2 22 
A1LW2 C27 C23 C 0 1 N N N N N N 135.192 134.102 153.458 -7.493 0.256  2.107  C27 A1LW2 23 
A1LW2 C3  C24 C 0 1 N N S N N N 132.877 135.253 153.425 -6.262 -1.565 0.768  C3  A1LW2 24 
A1LW2 C9  C25 C 0 1 N N N N N N 131.388 132.503 156.187 -3.796 1.274  -1.082 C9  A1LW2 25 
A1LW2 I26 I1  I 0 1 N N N N N N 129.199 126.597 150.013 3.206  -1.715 -0.097 I26 A1LW2 26 
A1LW2 N10 N1  N 1 1 N N N N N N 130.270 131.567 155.792 -2.399 1.058  -0.681 N10 A1LW2 27 
A1LW2 H1  H1  H 0 1 N N N N N N 130.843 135.915 153.148 -6.673 -2.149 -1.268 H1  A1LW2 28 
A1LW2 H2  H2  H 0 1 N N N N N N 131.241 134.362 152.338 -5.223 -2.905 -0.566 H2  A1LW2 29 
A1LW2 H3  H3  H 0 1 N N N N N N 129.806 134.185 154.647 -4.569 -0.994 -2.243 H3  A1LW2 30 
A1LW2 H6  H6  H 0 1 N N N N N N 133.869 133.653 155.876 -4.952 1.145  1.439  H6  A1LW2 31 
A1LW2 H7  H7  H 0 1 N N N N N N 134.089 136.088 155.118 -4.105 -1.597 1.409  H7  A1LW2 32 
A1LW2 H8  H8  H 0 1 N N N N N N 132.320 136.085 155.433 -5.256 -1.031 2.697  H8  A1LW2 33 
A1LW2 H9  H9  H 0 1 N N N N N N 131.613 130.675 154.379 -1.870 3.069  -0.976 H9  A1LW2 34 
A1LW2 H10 H10 H 0 1 N N N N N N 130.435 131.831 153.671 -1.629 2.012  -2.387 H10 A1LW2 35 
A1LW2 H11 H11 H 0 1 N N N N N N 127.923 131.042 153.772 0.313  0.570  -2.542 H11 A1LW2 36 
A1LW2 H12 H12 H 0 1 N N N N N N 125.945 126.661 154.085 4.354  3.308  0.527  H12 A1LW2 37 
A1LW2 H13 H13 H 0 1 N N N N N N 124.505 124.874 153.211 6.689  2.927  1.204  H13 A1LW2 38 
A1LW2 H14 H14 H 0 1 N N N N N N 126.958 124.560 149.740 6.138  -1.283 0.802  H14 A1LW2 39 
A1LW2 H15 H15 H 0 1 N N N N N N 133.886 131.872 153.023 -7.044 -0.169 -1.300 H15 A1LW2 40 
A1LW2 H16 H16 H 0 1 N N N N N N 132.197 132.484 153.028 -8.503 0.207  -0.353 H16 A1LW2 41 
A1LW2 H17 H17 H 0 1 N N N N N N 133.327 132.977 151.722 -7.245 1.446  -0.578 H17 A1LW2 42 
A1LW2 H18 H18 H 0 1 N N N N N N 128.765 132.683 156.821 -0.949 -0.460 -0.769 H18 A1LW2 43 
A1LW2 H19 H19 H 0 1 N N N N N N 128.994 133.134 155.097 -2.635 -1.030 -0.710 H19 A1LW2 44 
A1LW2 H20 H20 H 0 1 N N N N N N 128.151 131.605 155.522 -1.986 -0.323 -2.209 H20 A1LW2 45 
A1LW2 H21 H21 H 0 1 N N N N N N 129.993 130.858 157.789 -2.612 2.139  1.107  H21 A1LW2 46 
A1LW2 H22 H22 H 0 1 N N N N N N 129.410 129.746 156.505 -2.921 0.392  1.242  H22 A1LW2 47 
A1LW2 H23 H23 H 0 1 N N N N N N 131.172 129.920 156.811 -1.253 0.990  1.079  H23 A1LW2 48 
A1LW2 H24 H24 H 0 1 N N N N N N 126.548 129.210 152.913 2.652  0.197  -1.875 H24 A1LW2 49 
A1LW2 H25 H25 H 0 1 N N N N N N 129.895 126.577 153.191 2.072  2.744  1.521  H25 A1LW2 50 
A1LW2 H26 H26 H 0 1 N N N N N N 131.265 128.416 154.047 -0.261 3.113  0.834  H26 A1LW2 51 
A1LW2 H27 H27 H 0 1 N N N N N N 125.004 123.824 151.048 7.579  0.638  1.333  H27 A1LW2 52 
A1LW2 H28 H28 H 0 1 N N N N N N 135.535 134.964 154.049 -8.533 -0.056 2.008  H28 A1LW2 53 
A1LW2 H29 H29 H 0 1 N N N N N N 135.700 133.192 153.808 -7.040 -0.256 2.957  H29 A1LW2 54 
A1LW2 H30 H30 H 0 1 N N N N N N 135.428 134.268 152.396 -7.451 1.333  2.267  H30 A1LW2 55 
A1LW2 H31 H31 H 0 1 N N N N N N 133.314 135.964 152.708 -6.932 -2.281 1.245  H31 A1LW2 56 
A1LW2 H32 H32 H 0 1 N N N N N N 132.291 131.896 156.349 -3.865 1.274  -2.169 H32 A1LW2 57 
A1LW2 H33 H33 H 0 1 N N N N N N 131.099 132.990 157.130 -4.140 2.234  -0.695 H33 A1LW2 58 
# 
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 
A1LW2 I26 C25 SING N N 1  
A1LW2 C24 C25 DOUB Y N 2  
A1LW2 C24 C23 SING Y N 3  
A1LW2 C25 C20 SING Y N 4  
A1LW2 C23 C22 DOUB Y N 5  
A1LW2 C20 C17 SING N N 6  
A1LW2 C20 C21 DOUB Y N 7  
A1LW2 C22 C21 SING Y N 8  
A1LW2 C1  C2  SING N N 9  
A1LW2 C17 C16 DOUB Y N 10 
A1LW2 C17 C18 SING Y N 11 
A1LW2 C16 C15 SING Y N 12 
A1LW2 C4  C3  SING N N 13 
A1LW2 C4  C5  SING N N 14 
A1LW2 C18 C19 DOUB Y N 15 
A1LW2 C3  C2  SING N N 16 
A1LW2 C3  C8  SING N N 17 
A1LW2 C27 C2  SING N N 18 
A1LW2 C2  C7  SING N N 19 
A1LW2 C15 C14 DOUB Y N 20 
A1LW2 C19 C14 SING Y N 21 
A1LW2 C14 C13 SING N N 22 
A1LW2 C13 N10 SING N N 23 
A1LW2 C5  C6  DOUB N N 24 
A1LW2 C8  C7  SING N N 25 
A1LW2 C7  C6  SING N N 26 
A1LW2 C6  C9  SING N N 27 
A1LW2 N10 C11 SING N N 28 
A1LW2 N10 C9  SING N N 29 
A1LW2 N10 C12 SING N N 30 
A1LW2 C4  H1  SING N N 31 
A1LW2 C4  H2  SING N N 32 
A1LW2 C5  H3  SING N N 33 
A1LW2 C7  H6  SING N N 34 
A1LW2 C8  H7  SING N N 35 
A1LW2 C8  H8  SING N N 36 
A1LW2 C13 H9  SING N N 37 
A1LW2 C13 H10 SING N N 38 
A1LW2 C15 H11 SING N N 39 
A1LW2 C21 H12 SING N N 40 
A1LW2 C22 H13 SING N N 41 
A1LW2 C24 H14 SING N N 42 
A1LW2 C1  H15 SING N N 43 
A1LW2 C1  H16 SING N N 44 
A1LW2 C1  H17 SING N N 45 
A1LW2 C11 H18 SING N N 46 
A1LW2 C11 H19 SING N N 47 
A1LW2 C11 H20 SING N N 48 
A1LW2 C12 H21 SING N N 49 
A1LW2 C12 H22 SING N N 50 
A1LW2 C12 H23 SING N N 51 
A1LW2 C16 H24 SING N N 52 
A1LW2 C18 H25 SING N N 53 
A1LW2 C19 H26 SING N N 54 
A1LW2 C23 H27 SING N N 55 
A1LW2 C27 H28 SING N N 56 
A1LW2 C27 H29 SING N N 57 
A1LW2 C27 H30 SING N N 58 
A1LW2 C3  H31 SING N N 59 
A1LW2 C9  H32 SING N N 60 
A1LW2 C9  H33 SING N N 61 
# 
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 
A1LW2 InChI            InChI                1.06  "InChI=1S/C25H31IN/c1-25(2)21-14-13-20(23(25)15-21)17-27(3,4)16-18-9-11-19(12-10-18)22-7-5-6-8-24(22)26/h5-13,21,23H,14-17H2,1-4H3/q+1/t21-,23-/m0/s1" 
A1LW2 InChIKey         InChI                1.06  FKUOVGQOKVAIAV-GMAHTHKFSA-N                                                                                                                            
A1LW2 SMILES_CANONICAL CACTVS               3.385 "CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(cc3)c4ccccc4I)[C@@H]1C2"                                                                                           
A1LW2 SMILES           CACTVS               3.385 "CC1(C)[CH]2CC=C(C[N+](C)(C)Cc3ccc(cc3)c4ccccc4I)[CH]1C2"                                                                                              
A1LW2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1([C@H]2CC=C([C@@H]1C2)C[N+](C)(C)Cc3ccc(cc3)c4ccccc4I)C"                                                                                           
A1LW2 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(C2CC=C(C1C2)C[N+](C)(C)Cc3ccc(cc3)c4ccccc4I)C"                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1LW2 
_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        "[(1~{R},5~{S})-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(2-iodanylphenyl)phenyl]methyl]-dimethyl-azanium" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1LW2 "Create component" 2024-01-25 PDBJ 
A1LW2 "Initial release"  2025-02-26 RCSB 
# 
