data_OP6
# 
_chem_comp.id                                    OP6 
_chem_comp.name                                  "6-[(~{E})-2-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyridin-1-ium-4-yl]ethenyl]-~{N},~{N}-dimethyl-naphthalen-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H33 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2023-08-24 
_chem_comp.pdbx_modified_date                    2024-08-16 
_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                        421.552 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OP6 
_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        8KFO 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
OP6 C15 C1  C 0 1 Y N N N N N -21.255 10.176 -79.263 5.723   1.497  0.125  C15 OP6 1  
OP6 C16 C2  C 0 1 Y N N N N N -20.410 9.085  -79.101 4.375   1.455  -0.020 C16 OP6 2  
OP6 C17 C3  C 0 1 Y N N N N N -20.913 7.800  -79.241 3.706   0.228  -0.197 C17 OP6 3  
OP6 C21 C4  C 0 1 N N N N N N -16.169 0.856  -78.878 -4.752  1.163  0.455  C21 OP6 4  
OP6 C23 C5  C 0 1 N N N N N N -14.193 -0.093 -78.090 -6.887  1.031  1.537  C23 OP6 5  
OP6 C24 C6  C 0 1 N N N N N N -13.493 -1.412 -77.783 -8.391  1.021  1.256  C24 OP6 6  
OP6 C26 C7  C 0 1 N N N N N N -11.378 -2.427 -77.897 -10.119 -0.258 0.197  C26 OP6 7  
OP6 C18 C8  C 0 1 Y N N N N N -22.255 7.617  -79.544 4.417   -0.962 -0.227 C18 OP6 8  
OP6 C20 C9  C 0 1 N N N N N N -16.292 1.584  -77.543 -4.095  1.288  -0.921 C20 OP6 9  
OP6 C01 C10 C 0 1 N N N N N N -20.011 6.578  -79.072 2.242   0.210  -0.352 C01 OP6 10 
OP6 C02 C11 C 0 1 N N N N N N -19.592 6.200  -77.884 1.549   1.360  -0.324 C02 OP6 11 
OP6 C03 C12 C 0 1 Y N N N N N -18.707 4.965  -77.791 0.084   1.342  -0.479 C03 OP6 12 
OP6 C04 C13 C 0 1 Y N N N N N -17.547 4.915  -78.491 -0.608  0.134  -0.651 C04 OP6 13 
OP6 C05 C14 C 0 1 Y N N N N N -16.749 3.791  -78.405 -1.979  0.164  -0.792 C05 OP6 14 
OP6 C07 C15 C 0 1 Y N N N N N -18.288 2.799  -76.930 -2.028  2.465  -0.601 C07 OP6 15 
OP6 C08 C16 C 0 1 Y N N N N N -19.090 3.922  -77.012 -0.659  2.530  -0.452 C08 OP6 16 
OP6 C09 C17 C 0 1 Y N N N N N -25.275 9.611  -80.169 7.913   -2.079 0.049  C09 OP6 17 
OP6 C10 C18 C 0 1 Y N N N N N -24.778 10.899 -80.028 8.574   -0.857 0.220  C10 OP6 18 
OP6 C11 C19 C 0 1 Y N N N N N -23.437 11.088 -79.726 7.868   0.328  0.242  C11 OP6 19 
OP6 C12 C20 C 0 1 Y N N N N N -22.596 9.994  -79.565 6.473   0.306  0.094  C12 OP6 20 
OP6 C13 C21 C 0 1 Y N N N N N -23.096 8.709  -79.706 5.811   -0.938 -0.079 C13 OP6 21 
OP6 C14 C22 C 0 1 Y N N N N N -24.436 8.518  -80.008 6.562   -2.128 -0.097 C14 OP6 22 
OP6 C27 C23 C 0 1 N N N N N N -10.210 -1.865 -77.070 -10.364 -1.544 -0.595 C27 OP6 23 
OP6 C29 C24 C 0 1 N N N N N N -8.462  -1.958 -78.555 -10.275 -3.932 -0.417 C29 OP6 24 
OP6 C30 C25 C 0 1 N N N N N N -26.593 12.077 -81.314 10.718  -2.091 0.344  C30 OP6 25 
OP6 C31 C26 C 0 1 N N N N N N -25.598 13.155 -79.268 10.660  0.438  0.547  C31 OP6 26 
OP6 N06 N1  N 1 1 Y N N N N N -17.137 2.753  -77.635 -2.638  1.307  -0.766 N06 OP6 27 
OP6 N19 N2  N 0 1 N N N N N N -25.658 12.044 -80.201 9.961   -0.837 0.368  N19 OP6 28 
OP6 O22 O1  O 0 1 N N N N N N -15.484 -0.328 -78.586 -6.173  1.145  0.305  O22 OP6 29 
OP6 O25 O2  O 0 1 N N N N N N -12.185 -1.348 -78.264 -8.729  -0.151 0.513  O25 OP6 30 
OP6 O28 O3  O 0 1 N N N N N N -9.241  -1.127 -77.756 -10.077 -2.674 0.230  O28 OP6 31 
OP6 H1  H1  H 0 1 N N N N N N -20.863 11.176 -79.153 6.222   2.445  0.261  H1  OP6 32 
OP6 H2  H2  H 0 1 N N N N N N -19.367 9.237  -78.867 3.807   2.373  0.001  H2  OP6 33 
OP6 H3  H3  H 0 1 N N N N N N -15.601 1.463  -79.598 -4.425  0.239  0.931  H3  OP6 34 
OP6 H4  H4  H 0 1 N N N N N N -17.165 0.635  -79.290 -4.463  2.013  1.074  H4  OP6 35 
OP6 H5  H5  H 0 1 N N N N N N -13.611 0.460  -78.842 -6.642  1.877  2.179  H5  OP6 36 
OP6 H6  H6  H 0 1 N N N N N N -14.262 0.504  -77.169 -6.604  0.103  2.036  H6  OP6 37 
OP6 H7  H7  H 0 1 N N N N N N -14.028 -2.238 -78.275 -8.937  1.023  2.200  H7  OP6 38 
OP6 H8  H8  H 0 1 N N N N N N -13.480 -1.579 -76.696 -8.658  1.907  0.680  H8  OP6 39 
OP6 H9  H9  H 0 1 N N N N N N -11.957 -3.142 -77.293 -10.422 0.601  -0.402 H9  OP6 40 
OP6 H10 H10 H 0 1 N N N N N N -10.994 -2.932 -78.795 -10.700 -0.282 1.118  H10 OP6 41 
OP6 H11 H11 H 0 1 N N N N N N -22.648 6.617  -79.655 3.901   -1.901 -0.362 H11 OP6 42 
OP6 H12 H12 H 0 1 N N N N N N -16.721 0.894  -76.801 -4.384  0.439  -1.540 H12 OP6 43 
OP6 H13 H13 H 0 1 N N N N N N -15.289 1.896  -77.216 -4.422  2.213  -1.397 H13 OP6 44 
OP6 H14 H14 H 0 1 N N N N N N -19.712 6.015  -79.944 1.725   -0.729 -0.488 H14 OP6 45 
OP6 H15 H15 H 0 1 N N N N N N -19.869 6.751  -76.998 2.065   2.299  -0.188 H15 OP6 46 
OP6 H16 H16 H 0 1 N N N N N N -17.249 5.748  -79.111 -0.074  -0.805 -0.674 H16 OP6 47 
OP6 H17 H17 H 0 1 N N N N N N -15.819 3.743  -78.952 -2.520  -0.761 -0.925 H17 OP6 48 
OP6 H18 H18 H 0 1 N N N N N N -18.579 1.966  -76.308 -2.609  3.375  -0.582 H18 OP6 49 
OP6 H19 H19 H 0 1 N N N N N N -20.016 3.969  -76.459 -0.167  3.482  -0.317 H19 OP6 50 
OP6 H20 H20 H 0 1 N N N N N N -26.318 9.459  -80.405 8.483   -2.996 0.034  H20 OP6 51 
OP6 H21 H21 H 0 1 N N N N N N -23.046 12.089 -79.616 8.386   1.266  0.375  H21 OP6 52 
OP6 H22 H22 H 0 1 N N N N N N -24.827 7.517  -80.118 6.066   -3.078 -0.228 H22 OP6 53 
OP6 H23 H23 H 0 1 N N N N N N -10.637 -1.212 -76.295 -11.406 -1.582 -0.913 H23 OP6 54 
OP6 H24 H24 H 0 1 N N N N N N -9.702  -2.716 -76.593 -9.717  -1.560 -1.472 H24 OP6 55 
OP6 H25 H25 H 0 1 N N N N N N -7.708  -1.357 -79.084 -11.315 -4.020 -0.731 H25 OP6 56 
OP6 H26 H26 H 0 1 N N N N N N -7.958  -2.706 -77.925 -9.625  -3.998 -1.290 H26 OP6 57 
OP6 H27 H27 H 0 1 N N N N N N -9.104  -2.469 -79.288 -10.035 -4.739 0.275  H27 OP6 58 
OP6 H28 H28 H 0 1 N N N N N N -27.170 13.013 -81.281 11.014  -2.318 -0.680 H28 OP6 59 
OP6 H29 H29 H 0 1 N N N N N N -26.037 12.022 -82.262 11.608  -1.989 0.965  H29 OP6 60 
OP6 H30 H30 H 0 1 N N N N N N -27.280 11.221 -81.241 10.096  -2.898 0.730  H30 OP6 61 
OP6 H31 H31 H 0 1 N N N N N N -24.837 12.949 -78.501 10.941  0.838  -0.427 H31 OP6 62 
OP6 H32 H32 H 0 1 N N N N N N -25.333 14.075 -79.810 10.003  1.145  1.054  H32 OP6 63 
OP6 H33 H33 H 0 1 N N N N N N -26.579 13.283 -78.787 11.556  0.280  1.147  H33 OP6 64 
# 
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 
OP6 C30 N19 SING N N 1  
OP6 N19 C10 SING N N 2  
OP6 N19 C31 SING N N 3  
OP6 C09 C10 DOUB Y N 4  
OP6 C09 C14 SING Y N 5  
OP6 C10 C11 SING Y N 6  
OP6 C14 C13 DOUB Y N 7  
OP6 C11 C12 DOUB Y N 8  
OP6 C13 C12 SING Y N 9  
OP6 C13 C18 SING Y N 10 
OP6 C12 C15 SING Y N 11 
OP6 C18 C17 DOUB Y N 12 
OP6 C15 C16 DOUB Y N 13 
OP6 C17 C16 SING Y N 14 
OP6 C17 C01 SING N N 15 
OP6 C01 C02 DOUB N E 16 
OP6 C21 O22 SING N N 17 
OP6 C21 C20 SING N N 18 
OP6 O22 C23 SING N N 19 
OP6 C29 O28 SING N N 20 
OP6 C04 C05 DOUB Y N 21 
OP6 C04 C03 SING Y N 22 
OP6 C05 N06 SING Y N 23 
OP6 O25 C26 SING N N 24 
OP6 O25 C24 SING N N 25 
OP6 C23 C24 SING N N 26 
OP6 C26 C27 SING N N 27 
OP6 C02 C03 SING N N 28 
OP6 C03 C08 DOUB Y N 29 
OP6 O28 C27 SING N N 30 
OP6 N06 C20 SING N N 31 
OP6 N06 C07 DOUB Y N 32 
OP6 C08 C07 SING Y N 33 
OP6 C15 H1  SING N N 34 
OP6 C16 H2  SING N N 35 
OP6 C21 H3  SING N N 36 
OP6 C21 H4  SING N N 37 
OP6 C23 H5  SING N N 38 
OP6 C23 H6  SING N N 39 
OP6 C24 H7  SING N N 40 
OP6 C24 H8  SING N N 41 
OP6 C26 H9  SING N N 42 
OP6 C26 H10 SING N N 43 
OP6 C18 H11 SING N N 44 
OP6 C20 H12 SING N N 45 
OP6 C20 H13 SING N N 46 
OP6 C01 H14 SING N N 47 
OP6 C02 H15 SING N N 48 
OP6 C04 H16 SING N N 49 
OP6 C05 H17 SING N N 50 
OP6 C07 H18 SING N N 51 
OP6 C08 H19 SING N N 52 
OP6 C09 H20 SING N N 53 
OP6 C11 H21 SING N N 54 
OP6 C14 H22 SING N N 55 
OP6 C27 H23 SING N N 56 
OP6 C27 H24 SING N N 57 
OP6 C29 H25 SING N N 58 
OP6 C29 H26 SING N N 59 
OP6 C29 H27 SING N N 60 
OP6 C30 H28 SING N N 61 
OP6 C30 H29 SING N N 62 
OP6 C30 H30 SING N N 63 
OP6 C31 H31 SING N N 64 
OP6 C31 H32 SING N N 65 
OP6 C31 H33 SING N N 66 
# 
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 
OP6 InChI            InChI                1.06  "InChI=1S/C26H33N2O3/c1-27(2)26-9-8-24-20-23(6-7-25(24)21-26)5-4-22-10-12-28(13-11-22)14-15-30-18-19-31-17-16-29-3/h4-13,20-21H,14-19H2,1-3H3/q+1" 
OP6 InChIKey         InChI                1.06  WKTJDXGTTJINPQ-UHFFFAOYSA-N                                                                                                                        
OP6 SMILES_CANONICAL CACTVS               3.385 "COCCOCCOCC[n+]1ccc(/C=C/c2ccc3cc(ccc3c2)N(C)C)cc1"                                                                                                
OP6 SMILES           CACTVS               3.385 "COCCOCCOCC[n+]1ccc(C=Cc2ccc3cc(ccc3c2)N(C)C)cc1"                                                                                                  
OP6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)c1ccc2cc(ccc2c1)/C=C/c3cc[n+](cc3)CCOCCOCCOC"                                                                                                
OP6 SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C)c1ccc2cc(ccc2c1)C=Cc3cc[n+](cc3)CCOCCOCCOC"                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           OP6 
_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        "6-[(~{E})-2-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyridin-1-ium-4-yl]ethenyl]-~{N},~{N}-dimethyl-naphthalen-2-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
OP6 "Create component" 2023-08-24 PDBC 
OP6 "Initial release"  2024-08-21 RCSB 
# 
