data_A1AOE
# 
_chem_comp.id                                    A1AOE 
_chem_comp.name                                  "(2R)-1-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenoxy]propan-2-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H21 F3 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-19 
_chem_comp.pdbx_modified_date                    2024-05-03 
_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                        318.335 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AOE 
_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        9BFN 
_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 
A1AOE C11  C1  C 0 1 Y N N N N N 137.495 140.954 131.415 -2.023 0.423  -0.046 C11  A1AOE 1  
A1AOE C13  C2  C 0 1 Y N N N N N 136.896 141.122 133.724 -3.471 2.287  -0.460 C13  A1AOE 2  
A1AOE C14  C3  C 0 1 Y N N N N N 138.273 141.107 134.081 -4.571 1.455  -0.356 C14  A1AOE 3  
A1AOE C15  C4  C 0 1 Y N N N N N 139.249 141.015 133.088 -4.399 0.108  -0.097 C15  A1AOE 4  
A1AOE C16  C5  C 0 1 Y N N N N N 138.881 140.937 131.773 -3.128 -0.410 0.059  C16  A1AOE 5  
A1AOE C21  C6  C 0 1 N N N N N N 139.213 143.864 126.132 5.181  1.253  0.373  C21  A1AOE 6  
A1AOE C02  C7  C 0 1 N N N N N N 138.816 145.378 124.228 6.790  -0.466 -0.459 C02  A1AOE 7  
A1AOE C03  C8  C 0 1 N N N N N N 137.634 144.622 123.877 5.602  -1.397 -0.718 C03  A1AOE 8  
A1AOE C04  C9  C 0 1 N N N N N N 136.959 144.023 125.128 4.357  -0.557 -1.011 C04  A1AOE 9  
A1AOE C06  C10 C 0 1 N N N N N N 137.275 143.312 127.138 2.808  1.038  -0.054 C06  A1AOE 10 
A1AOE C07  C11 C 0 1 N N R N N N 137.748 142.164 128.085 1.638  0.086  0.199  C07  A1AOE 11 
A1AOE C09  C12 C 0 1 N N N N N N 136.905 142.127 129.405 0.319  0.833  -0.009 C09  A1AOE 12 
A1AOE C12  C13 C 0 1 Y N N N N N 136.524 141.046 132.399 -2.198 1.775  -0.306 C12  A1AOE 13 
A1AOE C17  C14 C 0 1 N N N N N N 140.783 140.993 133.477 -5.599 -0.796 0.018  C17  A1AOE 14 
A1AOE C22  C15 C 0 1 N N N N N N 139.767 144.509 124.852 6.451  0.467  0.707  C22  A1AOE 15 
A1AOE F18  F1  F 0 1 N N N N N N 141.490 141.836 132.632 -5.522 -1.798 -0.955 F18  A1AOE 16 
A1AOE F19  F2  F 0 1 N N N N N N 141.265 139.707 133.352 -5.624 -1.380 1.288  F19  A1AOE 17 
A1AOE F20  F3  F 0 1 N N N N N N 140.936 141.415 134.782 -6.766 -0.048 -0.174 F20  A1AOE 18 
A1AOE N01  N1  N 0 1 N N N N N N 139.412 145.977 123.008 7.976  -1.265 -0.120 N01  A1AOE 19 
A1AOE N05  N2  N 0 1 N N N N N N 137.833 143.355 126.052 4.075  0.318  0.134  N05  A1AOE 20 
A1AOE O08  O1  O 0 1 N N N N N N 139.106 142.365 128.483 1.702  -0.404 1.539  O08  A1AOE 21 
A1AOE O10  O2  O 0 1 N N N N N N 137.116 140.870 130.037 -0.772 -0.083 0.112  O10  A1AOE 22 
A1AOE H131 H1  H 0 0 N N N N N N 136.141 141.193 134.493 -3.608 3.339  -0.663 H131 A1AOE 23 
A1AOE H141 H2  H 0 0 N N N N N N 138.563 141.167 135.120 -5.566 1.858  -0.476 H141 A1AOE 24 
A1AOE H161 H3  H 0 0 N N N N N N 139.636 140.863 131.005 -2.994 -1.462 0.261  H161 A1AOE 25 
A1AOE H211 H4  H 0 0 N N N N N N 139.868 143.021 126.395 4.930  1.908  1.207  H211 A1AOE 26 
A1AOE H212 H5  H 0 0 N N N N N N 139.248 144.619 126.932 5.350  1.852  -0.522 H212 A1AOE 27 
A1AOE H021 H6  H 0 0 N N N N N N 138.541 146.185 124.923 6.991  0.125  -1.352 H021 A1AOE 28 
A1AOE H032 H7  H 0 0 N N N N N N 136.921 145.288 123.369 5.820  -2.035 -1.574 H032 A1AOE 29 
A1AOE H031 H8  H 0 0 N N N N N N 137.920 143.805 123.198 5.425  -2.016 0.162  H031 A1AOE 30 
A1AOE H042 H9  H 0 0 N N N N N N 136.461 144.842 125.667 4.529  0.051  -1.899 H042 A1AOE 31 
A1AOE H041 H10 H 0 0 N N N N N N 136.206 143.296 124.790 3.506  -1.217 -1.182 H041 A1AOE 32 
A1AOE H062 H11 H 0 0 N N N N N N 137.452 144.270 127.650 2.754  1.418  -1.074 H062 A1AOE 33 
A1AOE H061 H12 H 0 0 N N N N N N 136.197 143.185 126.961 2.757  1.871  0.648  H061 A1AOE 34 
A1AOE H071 H13 H 0 0 N N N N N N 137.634 141.202 127.564 1.694  -0.752 -0.497 H071 A1AOE 35 
A1AOE H091 H14 H 0 0 N N N N N N 137.227 142.938 130.074 0.221  1.615  0.745  H091 A1AOE 36 
A1AOE H092 H15 H 0 0 N N N N N N 135.838 142.249 129.168 0.307  1.282  -1.002 H092 A1AOE 37 
A1AOE H121 H16 H 0 0 N N N N N N 135.478 141.058 132.129 -1.340 2.425  -0.387 H121 A1AOE 38 
A1AOE H222 H17 H 0 0 N N N N N N 140.038 143.713 124.143 7.277  1.161  0.869  H222 A1AOE 39 
A1AOE H221 H18 H 0 0 N N N N N N 140.664 145.092 125.109 6.288  -0.122 1.609  H221 A1AOE 40 
A1AOE H012 H19 H 0 0 N N N N N N 140.228 146.498 123.257 8.219  -1.889 -0.874 H012 A1AOE 41 
A1AOE H1   H20 H 0 1 N N N N N N 139.663 145.250 122.368 8.754  -0.670 0.123  H1   A1AOE 42 
A1AOE H081 H23 H 0 0 N N N N N N 139.376 141.658 129.058 1.657  0.288  2.213  H081 A1AOE 43 
# 
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 
A1AOE N01 C02  SING N N 1  
A1AOE C03 C02  SING N N 2  
A1AOE C03 C04  SING N N 3  
A1AOE C02 C22  SING N N 4  
A1AOE C22 C21  SING N N 5  
A1AOE C04 N05  SING N N 6  
A1AOE N05 C21  SING N N 7  
A1AOE N05 C06  SING N N 8  
A1AOE C06 C07  SING N N 9  
A1AOE C07 O08  SING N N 10 
A1AOE C07 C09  SING N N 11 
A1AOE C09 O10  SING N N 12 
A1AOE O10 C11  SING N N 13 
A1AOE C11 C16  DOUB Y N 14 
A1AOE C11 C12  SING Y N 15 
A1AOE C16 C15  SING Y N 16 
A1AOE C12 C13  DOUB Y N 17 
A1AOE F18 C17  SING N N 18 
A1AOE C15 C17  SING N N 19 
A1AOE C15 C14  DOUB Y N 20 
A1AOE F19 C17  SING N N 21 
A1AOE C17 F20  SING N N 22 
A1AOE C13 C14  SING Y N 23 
A1AOE C13 H131 SING N N 24 
A1AOE C14 H141 SING N N 25 
A1AOE C16 H161 SING N N 26 
A1AOE C21 H211 SING N N 27 
A1AOE C21 H212 SING N N 28 
A1AOE C02 H021 SING N N 29 
A1AOE C03 H032 SING N N 30 
A1AOE C03 H031 SING N N 31 
A1AOE C04 H042 SING N N 32 
A1AOE C04 H041 SING N N 33 
A1AOE C06 H062 SING N N 34 
A1AOE C06 H061 SING N N 35 
A1AOE C07 H071 SING N N 36 
A1AOE C09 H091 SING N N 37 
A1AOE C09 H092 SING N N 38 
A1AOE C12 H121 SING N N 39 
A1AOE C22 H222 SING N N 40 
A1AOE C22 H221 SING N N 41 
A1AOE N01 H012 SING N N 42 
A1AOE N01 H1   SING N N 43 
A1AOE O08 H081 SING N N 44 
# 
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 
A1AOE SMILES           ACDLabs              12.01 "OC(CN1CCC(N)CC1)COc1cc(ccc1)C(F)(F)F"                                                                                            
A1AOE InChI            InChI                1.06  "InChI=1S/C15H21F3N2O2/c16-15(17,18)11-2-1-3-14(8-11)22-10-13(21)9-20-6-4-12(19)5-7-20/h1-3,8,12-13,21H,4-7,9-10,19H2/t13-/m1/s1" 
A1AOE InChIKey         InChI                1.06  ADGXNJWEGDDFPZ-CYBMUJFWSA-N                                                                                                       
A1AOE SMILES_CANONICAL CACTVS               3.385 "NC1CCN(CC1)C[C@@H](O)COc2cccc(c2)C(F)(F)F"                                                                                       
A1AOE SMILES           CACTVS               3.385 "NC1CCN(CC1)C[CH](O)COc2cccc(c2)C(F)(F)F"                                                                                         
A1AOE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)OC[C@@H](CN2CCC(CC2)N)O)C(F)(F)F"                                                                                     
A1AOE SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)OCC(CN2CCC(CC2)N)O)C(F)(F)F"                                                                                          
# 
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 
A1AOE "SYSTEMATIC NAME" ACDLabs              12.01 "(2R)-1-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenoxy]propan-2-ol"     
A1AOE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R})-1-(4-azanylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenoxy]propan-2-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AOE "Create component" 2024-04-19 RCSB 
A1AOE "Initial release"  2024-05-08 RCSB 
# 
