data_A1JOH
# 
_chem_comp.id                                    A1JOH 
_chem_comp.name                                  "naphthalen-2-yl ~{N}-methyl-~{N}-[(2~{S},3~{R})-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]carbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H27 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-09-03 
_chem_comp.pdbx_modified_date                    2025-11-21 
_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                        401.501 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JOH 
_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        9SL8 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1JOH C01  C1  C 0 1 N N N N N N 22.778 40.166 39.388 0.655  -0.774 2.028  C01  A1JOH 1  
A1JOH C03  C2  C 0 1 N N R N N N 22.155 40.443 41.829 1.336  -1.025 -0.403 C03  A1JOH 2  
A1JOH C04  C3  C 0 1 N N N N N N 22.572 41.771 42.466 1.670  -2.515 -0.556 C04  A1JOH 3  
A1JOH C05  C4  C 0 1 N N N N N N 22.671 41.602 43.997 2.785  -2.662 -1.599 C05  A1JOH 4  
A1JOH C06  C5  C 0 1 N N N N N N 23.497 40.356 44.425 4.009  -1.869 -1.131 C06  A1JOH 5  
A1JOH C07  C6  C 0 1 N N N N N N 24.019 42.078 42.183 2.168  -3.045 0.795  C07  A1JOH 6  
A1JOH C08  C7  C 0 1 N N N N N N 25.021 41.035 42.810 3.404  -2.244 1.216  C08  A1JOH 7  
A1JOH C10  C8  C 0 1 N N S N N N 23.346 39.432 42.170 2.600  -0.277 0.032  C10  A1JOH 8  
A1JOH C11  C9  C 0 1 N N N N N N 22.815 38.017 42.521 2.952  0.781  -1.016 C11  A1JOH 9  
A1JOH C12  C10 C 0 1 Y N N N N N 22.185 37.351 41.329 4.122  1.598  -0.530 C12  A1JOH 10 
A1JOH C13  C11 C 0 1 Y N N N N N 20.799 37.346 41.154 3.914  2.740  0.221  C13  A1JOH 11 
A1JOH C15  C12 C 0 1 Y N N N N N 20.866 36.200 39.099 6.179  3.125  0.383  C15  A1JOH 12 
A1JOH C16  C13 C 0 1 Y N N N N N 22.261 36.134 39.157 6.464  1.993  -0.358 C16  A1JOH 13 
A1JOH C17  C14 C 0 1 Y N N N N N 22.909 36.715 40.270 5.420  1.211  -0.826 C17  A1JOH 14 
A1JOH C18  C15 C 0 1 N N N N N N 20.460 40.534 40.134 -1.001 -0.780 0.240  C18  A1JOH 15 
A1JOH C20  C16 C 0 1 Y N N N N N 18.222 40.572 41.315 -3.221 -0.355 0.706  C20  A1JOH 16 
A1JOH C21  C17 C 0 1 Y N N N N N 17.405 39.574 41.834 -3.745 0.903  0.621  C21  A1JOH 17 
A1JOH C22  C18 C 0 1 Y N N N N N 15.968 39.680 41.948 -5.057 1.078  0.151  C22  A1JOH 18 
A1JOH C23  C19 C 0 1 Y N N N N N 15.068 38.660 42.487 -5.631 2.357  0.049  C23  A1JOH 19 
A1JOH C24  C20 C 0 1 Y N N N N N 13.708 38.822 42.581 -6.905 2.489  -0.411 C24  A1JOH 20 
A1JOH C26  C21 C 0 1 Y N N N N N 13.905 41.027 41.602 -7.130 0.119  -0.699 C26  A1JOH 21 
A1JOH C27  C22 C 0 1 Y N N N N N 15.331 40.909 41.497 -5.818 -0.057 -0.228 C27  A1JOH 22 
A1JOH C28  C23 C 0 1 Y N N N N N 16.190 41.928 40.968 -5.245 -1.337 -0.128 C28  A1JOH 23 
A1JOH C29  C24 C 0 1 Y N N N N N 17.571 41.793 40.866 -3.971 -1.472 0.326  C29  A1JOH 24 
A1JOH N09  N1  N 0 1 N N N N N N 24.226 39.840 43.231 3.711  -1.230 0.159  N09  A1JOH 25 
A1JOH C25  C25 C 0 1 Y N N N N N 13.099 40.019 42.130 -7.653 1.373  -0.784 C25  A1JOH 26 
A1JOH N02  N2  N 0 1 N N N N N N 21.833 40.686 40.379 0.292  -0.858 0.611  N02  A1JOH 27 
A1JOH N14  N3  N 0 1 Y N N N N N 20.147 36.808 40.095 4.932  3.460  0.649  N14  A1JOH 28 
A1JOH O19  O1  O 0 1 N N N N N N 19.620 40.413 41.245 -1.951 -0.522 1.160  O19  A1JOH 29 
A1JOH O30  O2  O 0 1 N N N N N N 20.000 40.468 39.010 -1.311 -0.942 -0.923 O30  A1JOH 30 
A1JOH H011 H1  H 0 0 N N N N N N 22.422 40.413 38.377 0.720  0.272  2.325  H011 A1JOH 31 
A1JOH H012 H2  H 0 0 N N N N N N 23.766 40.621 39.550 -0.105 -1.276 2.627  H012 A1JOH 32 
A1JOH H013 H3  H 0 0 N N N N N N 22.855 39.074 39.493 1.619  -1.258 2.185  H013 A1JOH 33 
A1JOH H031 H4  H 0 0 N N N N N N 21.250 40.079 42.338 0.986  -0.628 -1.357 H031 A1JOH 34 
A1JOH H041 H5  H 0 0 N N N N N N 21.902 42.596 42.184 0.785  -3.067 -0.872 H041 A1JOH 35 
A1JOH H051 H6  H 0 0 N N N N N N 21.654 41.504 44.404 3.050  -3.714 -1.704 H051 A1JOH 36 
A1JOH H052 H7  H 0 0 N N N N N N 23.149 42.499 44.417 2.441  -2.274 -2.558 H052 A1JOH 37 
A1JOH H061 H8  H 0 0 N N N N N N 24.218 40.639 45.206 4.857  -2.544 -1.015 H061 A1JOH 38 
A1JOH H062 H9  H 0 0 N N N N N N 22.822 39.579 44.813 4.250  -1.104 -1.868 H062 A1JOH 39 
A1JOH H071 H10 H 0 0 N N N N N N 24.165 42.088 41.093 1.385  -2.928 1.544  H071 A1JOH 40 
A1JOH H072 H11 H 0 0 N N N N N N 24.250 43.072 42.593 2.428  -4.099 0.700  H072 A1JOH 41 
A1JOH H081 H12 H 0 0 N N N N N N 25.773 40.741 42.063 3.210  -1.750 2.167  H081 A1JOH 42 
A1JOH H082 H13 H 0 0 N N N N N N 25.525 41.477 43.682 4.254  -2.918 1.322  H082 A1JOH 43 
A1JOH H101 H14 H 0 0 N N N N N N 23.940 39.331 41.250 2.423  0.206  0.992  H101 A1JOH 44 
A1JOH H111 H15 H 0 0 N N N N N N 23.653 37.398 42.874 3.216  0.291  -1.953 H111 A1JOH 45 
A1JOH H112 H16 H 0 0 N N N N N N 22.063 38.106 43.319 2.094  1.434  -1.176 H112 A1JOH 46 
A1JOH H131 H17 H 0 0 N N N N N N 20.199 37.808 41.924 2.906  3.046  0.459  H131 A1JOH 47 
A1JOH H151 H18 H 0 0 N N N N N N 20.347 35.766 38.257 6.987  3.739  0.751  H151 A1JOH 48 
A1JOH H161 H19 H 0 0 N N N N N N 22.827 35.653 38.373 7.488  1.724  -0.573 H161 A1JOH 49 
A1JOH H171 H20 H 0 0 N N N N N N 23.987 36.678 40.324 5.613  0.321  -1.407 H171 A1JOH 50 
A1JOH H211 H21 H 0 0 N N N N N N 17.874 38.662 42.173 -3.155 1.759  0.913  H211 A1JOH 51 
A1JOH H231 H22 H 0 0 N N N N N N 15.497 37.730 42.829 -5.064 3.231  0.335  H231 A1JOH 52 
A1JOH H241 H23 H 0 0 N N N N N N 13.100 38.034 43.000 -7.344 3.473  -0.488 H241 A1JOH 53 
A1JOH H261 H24 H 0 0 N N N N N N 13.435 41.936 41.257 -7.721 -0.736 -0.992 H261 A1JOH 54 
A1JOH H281 H25 H 0 0 N N N N N N 15.741 42.850 40.630 -5.815 -2.210 -0.413 H281 A1JOH 55 
A1JOH H291 H26 H 0 0 N N N N N N 18.161 42.597 40.452 -3.533 -2.457 0.398  H291 A1JOH 56 
A1JOH H251 H28 H 0 0 N N N N N N 12.029 40.149 42.194 -8.662 1.505  -1.145 H251 A1JOH 57 
# 
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 
A1JOH N02 C01  SING N N 1  
A1JOH C04 C03  SING N N 2  
A1JOH C06 C05  SING N N 3  
A1JOH C05 C04  SING N N 4  
A1JOH C07 C04  SING N N 5  
A1JOH C08 C07  SING N N 6  
A1JOH N09 C08  SING N N 7  
A1JOH C10 N09  SING N N 8  
A1JOH C11 C10  SING N N 9  
A1JOH C12 C11  SING N N 10 
A1JOH C13 C12  DOUB Y N 11 
A1JOH N14 C13  SING Y N 12 
A1JOH C15 N14  DOUB Y N 13 
A1JOH C16 C15  SING Y N 14 
A1JOH C17 C16  DOUB Y N 15 
A1JOH C03 N02  SING N N 16 
A1JOH C18 N02  SING N N 17 
A1JOH C20 O19  SING N N 18 
A1JOH C21 C20  DOUB Y N 19 
A1JOH C22 C21  SING Y N 20 
A1JOH C24 C23  DOUB Y N 21 
A1JOH C25 C24  SING Y N 22 
A1JOH C26 C25  DOUB Y N 23 
A1JOH C23 C22  SING Y N 24 
A1JOH C27 C22  DOUB Y N 25 
A1JOH C28 C27  SING Y N 26 
A1JOH C29 C28  DOUB Y N 27 
A1JOH O19 C18  SING N N 28 
A1JOH O30 C18  DOUB N N 29 
A1JOH C03 C10  SING N N 30 
A1JOH C06 N09  SING N N 31 
A1JOH C12 C17  SING Y N 32 
A1JOH C20 C29  SING Y N 33 
A1JOH C26 C27  SING Y N 34 
A1JOH C01 H011 SING N N 35 
A1JOH C01 H012 SING N N 36 
A1JOH C01 H013 SING N N 37 
A1JOH C03 H031 SING N N 38 
A1JOH C04 H041 SING N N 39 
A1JOH C05 H051 SING N N 40 
A1JOH C05 H052 SING N N 41 
A1JOH C06 H061 SING N N 42 
A1JOH C06 H062 SING N N 43 
A1JOH C07 H071 SING N N 44 
A1JOH C07 H072 SING N N 45 
A1JOH C08 H081 SING N N 46 
A1JOH C08 H082 SING N N 47 
A1JOH C10 H101 SING N N 48 
A1JOH C11 H111 SING N N 49 
A1JOH C11 H112 SING N N 50 
A1JOH C13 H131 SING N N 51 
A1JOH C15 H151 SING N N 52 
A1JOH C16 H161 SING N N 53 
A1JOH C17 H171 SING N N 54 
A1JOH C21 H211 SING N N 55 
A1JOH C23 H231 SING N N 56 
A1JOH C24 H241 SING N N 57 
A1JOH C26 H261 SING N N 58 
A1JOH C28 H281 SING N N 59 
A1JOH C29 H291 SING N N 60 
A1JOH C25 H251 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 
A1JOH InChI            InChI                1.06  "InChI=1S/C25H27N3O2/c1-27(25(29)30-22-9-8-19-6-2-3-7-21(19)16-22)24-20-10-13-28(14-11-20)23(24)15-18-5-4-12-26-17-18/h2-9,12,16-17,20,23-24H,10-11,13-15H2,1H3/t23-,24+/m0/s1" 
A1JOH InChIKey         InChI                1.06  GICKEKKCOCQDNF-BJKOFHAPSA-N                                                                                                                                                     
A1JOH SMILES_CANONICAL CACTVS               3.385 "CN([C@@H]1C2CCN(CC2)[C@H]1Cc3cccnc3)C(=O)Oc4ccc5ccccc5c4"                                                                                                                      
A1JOH SMILES           CACTVS               3.385 "CN([CH]1C2CCN(CC2)[CH]1Cc3cccnc3)C(=O)Oc4ccc5ccccc5c4"                                                                                                                         
A1JOH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN([C@H]1[C@@H](N2CCC1CC2)Cc3cccnc3)C(=O)Oc4ccc5ccccc5c4"                                                                                                                      
A1JOH SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C1C2CCN(C1Cc3cccnc3)CC2)C(=O)Oc4ccc5ccccc5c4"                                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1JOH 
_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        "naphthalen-2-yl ~{N}-methyl-~{N}-[(2~{S},3~{R})-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]carbamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JOH "Create component" 2025-09-03 PDBE 
A1JOH "Initial release"  2025-11-26 RCSB 
# 
