data_A1JOI
# 
_chem_comp.id                                    A1JOI 
_chem_comp.name                                  "[(2~{S},3~{R})-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] ~{N}-phenylcarbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H23 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                        337.416 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JOI 
_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        9SL9 
_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 
A1JOI C04  C1  C 0 1 Y N N N N N 15.520 40.316 41.128 4.292  -0.668 0.407  C04  A1JOI 1  
A1JOI C05  C2  C 0 1 Y N N N N N 14.790 41.484 40.769 5.097  -1.733 0.789  C05  A1JOI 2  
A1JOI C06  C3  C 0 1 Y N N N N N 13.432 41.606 41.108 6.383  -1.838 0.295  C06  A1JOI 3  
A1JOI C07  C4  C 0 1 Y N N N N N 12.769 40.560 41.819 6.868  -0.883 -0.580 C07  A1JOI 4  
A1JOI C08  C5  C 0 1 Y N N N N N 13.462 39.382 42.177 6.069  0.178  -0.963 C08  A1JOI 5  
A1JOI C11  C6  C 0 1 N N R N N N 20.197 38.888 40.346 -0.212 0.738  -0.234 C11  A1JOI 6  
A1JOI C12  C7  C 0 1 N N N N N N 20.025 37.426 40.230 -0.185 2.268  -0.124 C12  A1JOI 7  
A1JOI C13  C8  C 0 1 N N N N N N 20.753 36.770 39.048 -1.269 2.844  -1.044 C13  A1JOI 8  
A1JOI C14  C9  C 0 1 N N N N N N 22.113 37.524 38.957 -2.629 2.286  -0.616 C14  A1JOI 9  
A1JOI C15  C10 C 0 1 N N N N N N 20.826 36.631 41.326 -0.492 2.660  1.326  C15  A1JOI 10 
A1JOI C16  C11 C 0 1 N N N N N N 22.327 36.903 41.104 -1.868 2.106  1.708  C16  A1JOI 11 
A1JOI C18  C12 C 0 1 N N S N N N 21.694 39.116 40.853 -1.602 0.238  0.172  C18  A1JOI 12 
A1JOI C20  C13 C 0 1 Y N N N N N 21.392 41.562 41.265 -3.548 -1.112 -0.562 C20  A1JOI 13 
A1JOI C21  C14 C 0 1 Y N N N N N 20.732 42.566 40.522 -3.595 -2.386 -0.028 C21  A1JOI 14 
A1JOI C23  C15 C 0 1 Y N N N N N 19.692 43.486 42.426 -5.878 -2.257 0.250  C23  A1JOI 15 
A1JOI C24  C16 C 0 1 Y N N N N N 20.294 42.519 43.249 -5.910 -0.980 -0.278 C24  A1JOI 16 
A1JOI C02  C17 C 0 1 N N N N N N 17.931 39.326 41.280 2.015  -0.034 0.137  C02  A1JOI 17 
A1JOI C09  C18 C 0 1 Y N N N N N 14.827 39.255 41.837 4.781  0.286  -0.476 C09  A1JOI 18 
A1JOI C19  C19 C 0 1 N N N N N N 22.297 40.503 40.600 -2.235 -0.516 -0.999 C19  A1JOI 19 
A1JOI C25  C20 C 0 1 Y N N N N N 21.135 41.557 42.652 -4.726 -0.392 -0.694 C25  A1JOI 20 
A1JOI N03  N1  N 0 1 N N N N N N 16.935 40.213 40.763 2.989  -0.560 0.906  N03  A1JOI 21 
A1JOI N17  N2  N 0 1 N N N N N N 22.603 38.016 40.245 -2.447 1.385  0.531  N17  A1JOI 22 
A1JOI N22  N3  N 0 1 Y N N N N N 19.920 43.501 41.087 -4.740 -2.915 0.356  N22  A1JOI 23 
A1JOI O01  O1  O 0 1 N N N N N N 17.648 38.304 41.913 2.244  0.256  -1.020 O01  A1JOI 24 
A1JOI O10  O2  O 0 1 N N N N N N 19.269 39.563 41.148 0.788  0.169  0.651  O10  A1JOI 25 
A1JOI H051 H1  H 0 0 N N N N N N 15.283 42.281 40.233 4.719  -2.479 1.473  H051 A1JOI 26 
A1JOI H061 H2  H 0 0 N N N N N N 12.887 42.496 40.829 7.010  -2.665 0.593  H061 A1JOI 27 
A1JOI H071 H3  H 0 0 N N N N N N 11.728 40.670 42.086 7.874  -0.967 -0.965 H071 A1JOI 28 
A1JOI H081 H4  H 0 0 N N N N N N 12.954 38.588 42.704 6.451  0.922  -1.646 H081 A1JOI 29 
A1JOI H111 H5  H 0 0 N N N N N N 20.151 39.308 39.330 -0.003 0.440  -1.262 H111 A1JOI 30 
A1JOI H121 H6  H 0 0 N N N N N N 18.964 37.137 40.246 0.794  2.647  -0.416 H121 A1JOI 31 
A1JOI H131 H7  H 0 0 N N N N N N 20.177 36.895 38.119 -1.278 3.931  -0.963 H131 A1JOI 32 
A1JOI H132 H8  H 0 0 N N N N N N 20.915 35.699 39.238 -1.063 2.557  -2.076 H132 A1JOI 33 
A1JOI H141 H9  H 0 0 N N N N N N 22.864 36.836 38.540 -3.286 3.108  -0.331 H141 A1JOI 34 
A1JOI H142 H10 H 0 0 N N N N N N 21.988 38.384 38.282 -3.074 1.735  -1.444 H142 A1JOI 35 
A1JOI H151 H11 H 0 0 N N N N N N 20.528 36.973 42.328 0.267  2.240  1.987  H151 A1JOI 36 
A1JOI H152 H12 H 0 0 N N N N N N 20.623 35.554 41.230 -0.495 3.746  1.418  H152 A1JOI 37 
A1JOI H161 H13 H 0 0 N N N N N N 22.790 37.100 42.082 -1.764 1.425  2.552  H161 A1JOI 38 
A1JOI H162 H14 H 0 0 N N N N N N 22.778 36.004 40.659 -2.528 2.928  1.983  H162 A1JOI 39 
A1JOI H181 H15 H 0 0 N N N N N N 21.683 38.959 41.942 -1.512 -0.430 1.028  H181 A1JOI 40 
A1JOI H211 H16 H 0 0 N N N N N N 20.879 42.593 39.452 -2.683 -2.955 0.075  H211 A1JOI 41 
A1JOI H231 H17 H 0 0 N N N N N N 19.040 44.227 42.864 -6.796 -2.724 0.576  H231 A1JOI 42 
A1JOI H241 H18 H 0 0 N N N N N N 20.117 42.513 44.314 -6.845 -0.447 -0.363 H241 A1JOI 43 
A1JOI H091 H19 H 0 0 N N N N N N 15.362 38.357 42.108 4.156  1.113  -0.779 H091 A1JOI 44 
A1JOI H191 H20 H 0 0 N N N N N N 23.307 40.553 41.034 -2.407 0.175  -1.825 H191 A1JOI 45 
A1JOI H192 H21 H 0 0 N N N N N N 22.353 40.691 39.518 -1.565 -1.311 -1.324 H192 A1JOI 46 
A1JOI H251 H22 H 0 0 N N N N N N 21.593 40.799 43.271 -4.720 0.605  -1.111 H251 A1JOI 47 
A1JOI H031 H23 H 0 0 N N N N N N 17.247 40.849 40.057 2.787  -0.863 1.805  H031 A1JOI 48 
# 
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 
A1JOI C02 O01  DOUB N N 1  
A1JOI C04 N03  SING N N 2  
A1JOI C05 C04  DOUB Y N 3  
A1JOI C06 C05  SING Y N 4  
A1JOI C07 C06  DOUB Y N 5  
A1JOI C08 C07  SING Y N 6  
A1JOI C09 C08  DOUB Y N 7  
A1JOI N03 C02  SING N N 8  
A1JOI O10 C02  SING N N 9  
A1JOI C11 O10  SING N N 10 
A1JOI C12 C11  SING N N 11 
A1JOI C14 C13  SING N N 12 
A1JOI C13 C12  SING N N 13 
A1JOI C15 C12  SING N N 14 
A1JOI C16 C15  SING N N 15 
A1JOI N17 C16  SING N N 16 
A1JOI C18 N17  SING N N 17 
A1JOI C19 C18  SING N N 18 
A1JOI C20 C19  SING N N 19 
A1JOI C21 C20  DOUB Y N 20 
A1JOI N22 C21  SING Y N 21 
A1JOI C23 N22  DOUB Y N 22 
A1JOI C24 C23  SING Y N 23 
A1JOI C25 C24  DOUB Y N 24 
A1JOI C04 C09  SING Y N 25 
A1JOI C11 C18  SING N N 26 
A1JOI C14 N17  SING N N 27 
A1JOI C20 C25  SING Y N 28 
A1JOI C05 H051 SING N N 29 
A1JOI C06 H061 SING N N 30 
A1JOI C07 H071 SING N N 31 
A1JOI C08 H081 SING N N 32 
A1JOI C11 H111 SING N N 33 
A1JOI C12 H121 SING N N 34 
A1JOI C13 H131 SING N N 35 
A1JOI C13 H132 SING N N 36 
A1JOI C14 H141 SING N N 37 
A1JOI C14 H142 SING N N 38 
A1JOI C15 H151 SING N N 39 
A1JOI C15 H152 SING N N 40 
A1JOI C16 H161 SING N N 41 
A1JOI C16 H162 SING N N 42 
A1JOI C18 H181 SING N N 43 
A1JOI C21 H211 SING N N 44 
A1JOI C23 H231 SING N N 45 
A1JOI C24 H241 SING N N 46 
A1JOI C09 H091 SING N N 47 
A1JOI C19 H191 SING N N 48 
A1JOI C19 H192 SING N N 49 
A1JOI C25 H251 SING N N 50 
A1JOI N03 H031 SING N N 51 
# 
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 
A1JOI InChI            InChI                1.06  "InChI=1S/C20H23N3O2/c24-20(22-17-6-2-1-3-7-17)25-19-16-8-11-23(12-9-16)18(19)13-15-5-4-10-21-14-15/h1-7,10,14,16,18-19H,8-9,11-13H2,(H,22,24)/t18-,19+/m0/s1" 
A1JOI InChIKey         InChI                1.06  PMTJTOSHJSYWNV-RBUKOAKNSA-N                                                                                                                                    
A1JOI SMILES_CANONICAL CACTVS               3.385 "O=C(Nc1ccccc1)O[C@@H]2C3CCN(CC3)[C@H]2Cc4cccnc4"                                                                                                              
A1JOI SMILES           CACTVS               3.385 "O=C(Nc1ccccc1)O[CH]2C3CCN(CC3)[CH]2Cc4cccnc4"                                                                                                                 
A1JOI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)NC(=O)O[C@H]2[C@@H](N3CCC2CC3)Cc4cccnc4"                                                                                                            
A1JOI SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)NC(=O)OC2C3CCN(C2Cc4cccnc4)CC3"                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1JOI 
_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        "[(2~{S},3~{R})-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] ~{N}-phenylcarbamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JOI "Create component" 2025-09-03 PDBE 
A1JOI "Initial release"  2025-11-26 RCSB 
# 
