data_A1ABY
# 
_chem_comp.id                                    A1ABY 
_chem_comp.name                                  "1-{(1S,4R,5S,6R)-6-hydroxy-4-[(pyridin-2-yl)oxy]-2-azabicyclo[3.3.1]nonan-2-yl}ethan-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H20 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-04 
_chem_comp.pdbx_modified_date                    2024-01-19 
_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                        276.331 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ABY 
_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        7GTI 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1ABY C10  C1  C 0 1 Y N N N N N -52.501 30.254 -10.111 4.786  -0.109 -0.484 C10  A1ABY 1  
A1ABY C15  C2  C 0 1 N N N N N N -56.801 28.037 -5.008  -2.041 -0.723 1.687  C15  A1ABY 2  
A1ABY C17  C3  C 0 1 N N N N N N -58.614 29.259 -6.235  -3.294 -0.999 -0.452 C17  A1ABY 3  
A1ABY C01  C4  C 0 1 N N N N N N -58.915 31.835 -3.852  -1.334 3.226  -0.941 C01  A1ABY 4  
A1ABY C02  C5  C 0 1 N N N N N N -57.454 31.686 -4.245  -2.265 2.242  -0.282 C02  A1ABY 5  
A1ABY C05  C6  C 0 1 N N N N N N -55.462 30.380 -5.151  -0.525 0.551  -0.497 C05  A1ABY 6  
A1ABY C06  C7  C 0 1 N N R N N N -55.141 29.412 -6.364  0.136  -0.361 0.529  C06  A1ABY 7  
A1ABY C08  C8  C 0 1 Y N N N N N -54.109 30.390 -8.292  2.451  -0.282 0.002  C08  A1ABY 8  
A1ABY C09  C9  C 0 1 Y N N N N N -53.681 29.846 -9.528  3.607  -0.832 -0.539 C09  A1ABY 9  
A1ABY C11  C10 C 0 1 Y N N N N N -51.729 31.198 -9.485  4.767  1.143  0.113  C11  A1ABY 10 
A1ABY C12  C11 C 0 1 Y N N N N N -52.177 31.699 -8.266  3.583  1.628  0.631  C12  A1ABY 11 
A1ABY C14  C12 C 0 1 N N S N N N -55.928 28.064 -6.228  -0.819 -1.413 1.071  C14  A1ABY 12 
A1ABY C16  C13 C 0 1 N N S N N N -57.715 29.261 -4.967  -2.782 0.016  0.568  C16  A1ABY 13 
A1ABY C18  C14 C 0 1 N N N N N N -57.960 28.775 -7.550  -2.146 -1.804 -1.051 C18  A1ABY 14 
A1ABY C19  C15 C 0 1 N N R N N N -56.842 27.734 -7.429  -1.266 -2.422 0.027  C19  A1ABY 15 
A1ABY N04  N1  N 0 1 N N N N N N -56.924 30.503 -4.771  -1.865 0.962  -0.075 N04  A1ABY 16 
A1ABY N13  N2  N 0 1 Y N N N N N -53.330 31.334 -7.641  2.474  0.915  0.564  N13  A1ABY 17 
A1ABY O03  O1  O 0 1 N N N N N N -56.719 32.681 -4.096  -3.374 2.594  0.063  O03  A1ABY 18 
A1ABY O07  O2  O 0 1 N N N N N N -55.270 30.015 -7.661  1.289  -0.980 -0.045 O07  A1ABY 19 
A1ABY O20  O3  O 0 1 N N N N N N -56.034 27.712 -8.559  -0.134 -3.051 -0.578 O20  A1ABY 20 
A1ABY H101 H1  H 0 0 N N N N N N -52.187 29.833 -11.055 5.700  -0.513 -0.893 H101 A1ABY 21 
A1ABY H152 H2  H 0 0 N N N N N N -57.418 27.127 -5.026  -2.694 -1.471 2.132  H152 A1ABY 22 
A1ABY H151 H3  H 0 0 N N N N N N -56.166 28.031 -4.110  -1.715 -0.015 2.446  H151 A1ABY 23 
A1ABY H172 H4  H 0 0 N N N N N N -58.964 30.289 -6.397  -3.998 -1.681 0.036  H172 A1ABY 24 
A1ABY H171 H5  H 0 0 N N N N N N -59.476 28.606 -6.031  -3.826 -0.475 -1.252 H171 A1ABY 25 
A1ABY H012 H6  H 0 0 N N N N N N -59.093 32.855 -3.480  -0.738 3.728  -0.179 H012 A1ABY 26 
A1ABY H013 H7  H 0 0 N N N N N N -59.551 31.649 -4.730  -0.673 2.697  -1.628 H013 A1ABY 27 
A1ABY H011 H8  H 0 0 N N N N N N -59.158 31.109 -3.062  -1.916 3.965  -1.492 H011 A1ABY 28 
A1ABY H051 H9  H 0 0 N N N N N N -54.915 30.010 -4.271  0.094  1.461  -0.598 H051 A1ABY 29 
A1ABY H052 H10 H 0 0 N N N N N N -55.097 31.383 -5.415  -0.548 0.081  -1.476 H052 A1ABY 30 
A1ABY H061 H11 H 0 0 N N N N N N -54.081 29.143 -6.244  0.478  0.261  1.373  H061 A1ABY 31 
A1ABY H091 H12 H 0 0 N N N N N N -54.288 29.101 -10.020 3.585  -1.810 -0.997 H091 A1ABY 32 
A1ABY H111 H13 H 0 0 N N N N N N -50.804 31.542 -9.923  5.670  1.733  0.173  H111 A1ABY 33 
A1ABY H121 H14 H 0 0 N N N N N N -51.560 32.437 -7.776  3.563  2.602  1.097  H121 A1ABY 34 
A1ABY H141 H15 H 0 0 N N N N N N -55.187 27.256 -6.139  -0.305 -1.959 1.878  H141 A1ABY 35 
A1ABY H161 H16 H 0 0 N N N N N N -58.381 29.144 -4.099  -3.631 0.564  0.997  H161 A1ABY 36 
A1ABY H182 H17 H 0 0 N N N N N N -57.539 29.657 -8.055  -2.580 -2.624 -1.650 H182 A1ABY 37 
A1ABY H181 H18 H 0 0 N N N N N N -58.754 28.339 -8.174  -1.561 -1.195 -1.731 H181 A1ABY 38 
A1ABY H191 H19 H 0 0 N N N N N N -57.298 26.747 -7.259  -1.849 -3.208 0.535  H191 A1ABY 39 
A1ABY H201 H20 H 0 0 N N N N N N -55.354 27.058 -8.450  -0.361 -3.758 -1.198 H201 A1ABY 40 
# 
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 
A1ABY C10 C09  DOUB Y N 1  
A1ABY C10 C11  SING Y N 2  
A1ABY C09 C08  SING Y N 3  
A1ABY C11 C12  DOUB Y N 4  
A1ABY O20 C19  SING N N 5  
A1ABY C08 O07  SING N N 6  
A1ABY C08 N13  DOUB Y N 7  
A1ABY C12 N13  SING Y N 8  
A1ABY O07 C06  SING N N 9  
A1ABY C18 C19  SING N N 10 
A1ABY C18 C17  SING N N 11 
A1ABY C19 C14  SING N N 12 
A1ABY C06 C14  SING N N 13 
A1ABY C06 C05  SING N N 14 
A1ABY C17 C16  SING N N 15 
A1ABY C14 C15  SING N N 16 
A1ABY C05 N04  SING N N 17 
A1ABY C15 C16  SING N N 18 
A1ABY C16 N04  SING N N 19 
A1ABY N04 C02  SING N N 20 
A1ABY C02 O03  DOUB N N 21 
A1ABY C02 C01  SING N N 22 
A1ABY C10 H101 SING N N 23 
A1ABY C15 H152 SING N N 24 
A1ABY C15 H151 SING N N 25 
A1ABY C17 H172 SING N N 26 
A1ABY C17 H171 SING N N 27 
A1ABY C01 H012 SING N N 28 
A1ABY C01 H013 SING N N 29 
A1ABY C01 H011 SING N N 30 
A1ABY C05 H051 SING N N 31 
A1ABY C05 H052 SING N N 32 
A1ABY C06 H061 SING N N 33 
A1ABY C09 H091 SING N N 34 
A1ABY C11 H111 SING N N 35 
A1ABY C12 H121 SING N N 36 
A1ABY C14 H141 SING N N 37 
A1ABY C16 H161 SING N N 38 
A1ABY C18 H182 SING N N 39 
A1ABY C18 H181 SING N N 40 
A1ABY C19 H191 SING N N 41 
A1ABY O20 H201 SING N N 42 
# 
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 
A1ABY SMILES           ACDLabs              12.01 "CC(=O)N1CC(Oc2ccccn2)C2CC1CCC2O"                                                                                                        
A1ABY InChI            InChI                1.06  "InChI=1S/C15H20N2O3/c1-10(18)17-9-14(20-15-4-2-3-7-16-15)12-8-11(17)5-6-13(12)19/h2-4,7,11-14,19H,5-6,8-9H2,1H3/t11-,12-,13+,14-/m0/s1" 
A1ABY InChIKey         InChI                1.06  FEMVTOSQVHQYPQ-FQUUOJAGSA-N                                                                                                              
A1ABY SMILES_CANONICAL CACTVS               3.385 "CC(=O)N1C[C@H](Oc2ccccn2)[C@H]3C[C@@H]1CC[C@H]3O"                                                                                       
A1ABY SMILES           CACTVS               3.385 "CC(=O)N1C[CH](Oc2ccccn2)[CH]3C[CH]1CC[CH]3O"                                                                                            
A1ABY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N1C[C@@H]([C@H]2C[C@@H]1CC[C@H]2O)Oc3ccccn3"                                                                                      
A1ABY SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CC(C2CC1CCC2O)Oc3ccccn3"                                                                                                        
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1ABY "SYSTEMATIC NAME" ACDLabs              12.01 "1-{(1S,4R,5S,6R)-6-hydroxy-4-[(pyridin-2-yl)oxy]-2-azabicyclo[3.3.1]nonan-2-yl}ethan-1-one"       
A1ABY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[(1~{S},4~{R},5~{S},6~{R})-6-oxidanyl-4-pyridin-2-yloxy-2-azabicyclo[3.3.1]nonan-2-yl]ethanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ABY "Create component" 2024-01-04 RCSB 
A1ABY "Initial release"  2024-01-24 RCSB 
# 
