data_A1AEU
# 
_chem_comp.id                                    A1AEU 
_chem_comp.name                                  "1-methyl-1'-[(oxan-4-yl)methyl]-5-(trifluoromethyl)spiro[indole-2,4'-piperidin]-3(1H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H25 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                     2024-02-15 
_chem_comp.pdbx_modified_date                    2024-06-14 
_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                        382.420 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AEU 
_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        8W0R 
_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 
A1AEU C01 C1  C 0 1 N N N N N N 128.648 104.926 105.377 0.646  -2.833 0.858  C01 A1AEU 1  
A1AEU C02 C2  C 0 1 N N N N N N 127.886 104.232 107.729 -0.026 -0.835 -0.330 C02 A1AEU 2  
A1AEU C03 C3  C 0 1 N N N N N N 128.080 105.567 108.424 -0.780 -0.876 -1.659 C03 A1AEU 3  
A1AEU C04 C4  C 0 1 N N N N N N 127.082 105.759 109.535 -1.803 0.263  -1.693 C04 A1AEU 4  
A1AEU C05 C5  C 0 1 N N N N N N 125.382 104.347 108.306 -2.029 0.216  0.720  C05 A1AEU 5  
A1AEU C06 C6  C 0 1 N N N N N N 126.447 103.894 107.335 -1.013 -0.924 0.833  C06 A1AEU 6  
A1AEU C07 C7  C 0 1 N N N N N N 124.665 106.008 110.084 -3.815 1.110  -0.647 C07 A1AEU 7  
A1AEU C08 C8  C 0 1 N N N N N N 123.456 106.843 109.643 -5.000 0.640  0.199  C08 A1AEU 8  
A1AEU C09 C9  C 0 1 N N N N N N 123.769 108.266 109.202 -5.590 -0.636 -0.408 C09 A1AEU 9  
A1AEU C10 C10 C 0 1 N N N N N N 122.482 109.054 109.009 -6.822 -1.054 0.399  C10 A1AEU 10 
A1AEU C11 C11 C 0 1 N N N N N N 121.251 107.793 110.577 -7.291 1.219  1.003  C11 A1AEU 11 
A1AEU C12 C12 C 0 1 N N N N N N 122.451 106.890 110.806 -6.078 1.728  0.220  C12 A1AEU 12 
A1AEU C13 C13 C 0 1 N N N N N N 131.024 98.964  107.182 5.849  0.873  0.225  C13 A1AEU 13 
A1AEU C14 C14 C 0 1 Y N N N N N 129.411 102.915 106.587 2.223  -1.398 -0.141 C14 A1AEU 14 
A1AEU C15 C15 C 0 1 Y N N N N N 130.143 102.317 105.585 3.458  -2.040 -0.047 C15 A1AEU 15 
A1AEU C16 C16 C 0 1 Y N N N N N 130.662 101.034 105.788 4.616  -1.303 0.069  C16 A1AEU 16 
A1AEU C17 C17 C 0 1 Y N N N N N 130.449 100.345 107.001 4.573  0.083  0.096  C17 A1AEU 17 
A1AEU C18 C18 C 0 1 Y N N N N N 129.706 100.959 108.013 3.366  0.739  0.005  C18 A1AEU 18 
A1AEU C19 C19 C 0 1 Y N N N N N 129.212 102.224 107.771 2.179  0.005  -0.116 C19 A1AEU 19 
A1AEU C20 C20 C 0 1 N N N N N N 128.418 103.094 108.621 0.779  0.439  -0.231 C20 A1AEU 20 
A1AEU F01 F1  F 0 1 N N N N N N 130.734 98.395  108.390 6.936  -0.006 0.302  F01 A1AEU 21 
A1AEU F02 F2  F 0 1 N N N N N N 132.385 98.937  107.071 5.999  1.703  -0.890 F02 A1AEU 22 
A1AEU F03 F3  F 0 1 N N N N N N 130.554 98.082  106.251 5.799  1.654  1.385  F03 A1AEU 23 
A1AEU N01 N1  N 0 1 N N N N N N 125.671 105.639 109.014 -2.732 0.121  -0.565 N01 A1AEU 24 
A1AEU N02 N2  N 0 1 N N N N N N 128.821 104.159 106.577 0.947  -1.931 -0.262 N02 A1AEU 25 
A1AEU O01 O1  O 0 1 N N N N N N 128.240 102.915 109.815 0.360  1.577  -0.244 O01 A1AEU 26 
A1AEU O02 O2  O 0 1 N N N N N N 121.659 109.095 110.175 -7.771 0.014  0.404  O02 A1AEU 27 
A1AEU H1  H1  H 0 1 N N N N N N 128.156 105.880 105.619 0.705  -2.281 1.796  H1  A1AEU 28 
A1AEU H2  H2  H 0 1 N N N N N N 129.631 105.125 104.924 -0.359 -3.239 0.737  H2  A1AEU 29 
A1AEU H3  H3  H 0 1 N N N N N N 128.025 104.361 104.668 1.368  -3.650 0.871  H3  A1AEU 30 
A1AEU H4  H4  H 0 1 N N N N N N 129.096 105.607 108.845 -0.075 -0.756 -2.481 H4  A1AEU 31 
A1AEU H5  H5  H 0 1 N N N N N N 127.956 106.375 107.688 -1.295 -1.831 -1.756 H5  A1AEU 32 
A1AEU H6  H6  H 0 1 N N N N N N 127.248 104.992 110.306 -1.285 1.219  -1.619 H6  A1AEU 33 
A1AEU H7  H7  H 0 1 N N N N N N 127.220 106.757 109.975 -2.359 0.223  -2.630 H7  A1AEU 34 
A1AEU H8  H8  H 0 1 N N N N N N 124.442 104.468 107.748 -2.749 0.142  1.535  H8  A1AEU 35 
A1AEU H9  H9  H 0 1 N N N N N N 125.259 103.562 109.067 -1.510 1.173  0.780  H9  A1AEU 36 
A1AEU H10 H10 H 0 1 N N N N N N 126.242 104.366 106.363 -1.533 -1.880 0.797  H10 A1AEU 37 
A1AEU H11 H11 H 0 1 N N N N N N 126.371 102.801 107.235 -0.472 -0.838 1.776  H11 A1AEU 38 
A1AEU H12 H12 H 0 1 N N N N N N 124.282 105.072 110.517 -4.130 1.218  -1.685 H12 A1AEU 39 
A1AEU H13 H13 H 0 1 N N N N N N 125.198 106.579 110.858 -3.460 2.070  -0.274 H13 A1AEU 40 
A1AEU H14 H14 H 0 1 N N N N N N 122.975 106.323 108.802 -4.664 0.440  1.217  H14 A1AEU 41 
A1AEU H15 H15 H 0 1 N N N N N N 124.323 108.238 108.252 -5.879 -0.448 -1.442 H15 A1AEU 42 
A1AEU H16 H16 H 0 1 N N N N N N 124.383 108.757 109.971 -4.846 -1.432 -0.378 H16 A1AEU 43 
A1AEU H17 H17 H 0 1 N N N N N N 122.744 110.086 108.731 -7.271 -1.938 -0.054 H17 A1AEU 44 
A1AEU H18 H18 H 0 1 N N N N N N 121.908 108.589 108.194 -6.525 -1.282 1.423  H18 A1AEU 45 
A1AEU H19 H19 H 0 1 N N N N N N 120.675 107.869 111.511 -7.000 1.021  2.035  H19 A1AEU 46 
A1AEU H20 H20 H 0 1 N N N N N N 120.618 107.356 109.791 -8.078 1.973  0.985  H20 A1AEU 47 
A1AEU H21 H21 H 0 1 N N N N N N 122.082 105.869 110.980 -5.683 2.623  0.702  H21 A1AEU 48 
A1AEU H22 H22 H 0 1 N N N N N N 122.981 107.246 111.702 -6.377 1.964  -0.801 H22 A1AEU 49 
A1AEU H23 H23 H 0 1 N N N N N N 130.314 102.833 104.652 3.506  -3.118 -0.065 H23 A1AEU 50 
A1AEU H24 H24 H 0 1 N N N N N N 131.235 100.563 105.003 5.567  -1.810 0.141  H24 A1AEU 51 
A1AEU H25 H25 H 0 1 N N N N N N 129.525 100.460 108.953 3.335  1.818  0.026  H25 A1AEU 52 
# 
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 
A1AEU C01 N02 SING N N 1  
A1AEU C15 C16 DOUB Y N 2  
A1AEU C15 C14 SING Y N 3  
A1AEU C16 C17 SING Y N 4  
A1AEU F03 C13 SING N N 5  
A1AEU N02 C14 SING N N 6  
A1AEU N02 C02 SING N N 7  
A1AEU C14 C19 DOUB Y N 8  
A1AEU C17 C13 SING N N 9  
A1AEU C17 C18 DOUB Y N 10 
A1AEU F02 C13 SING N N 11 
A1AEU C13 F01 SING N N 12 
A1AEU C06 C02 SING N N 13 
A1AEU C06 C05 SING N N 14 
A1AEU C02 C03 SING N N 15 
A1AEU C02 C20 SING N N 16 
A1AEU C19 C18 SING Y N 17 
A1AEU C19 C20 SING N N 18 
A1AEU C05 N01 SING N N 19 
A1AEU C03 C04 SING N N 20 
A1AEU C20 O01 DOUB N N 21 
A1AEU C10 C09 SING N N 22 
A1AEU C10 O02 SING N N 23 
A1AEU N01 C04 SING N N 24 
A1AEU N01 C07 SING N N 25 
A1AEU C09 C08 SING N N 26 
A1AEU C08 C07 SING N N 27 
A1AEU C08 C12 SING N N 28 
A1AEU O02 C11 SING N N 29 
A1AEU C11 C12 SING N N 30 
A1AEU C01 H1  SING N N 31 
A1AEU C01 H2  SING N N 32 
A1AEU C01 H3  SING N N 33 
A1AEU C03 H4  SING N N 34 
A1AEU C03 H5  SING N N 35 
A1AEU C04 H6  SING N N 36 
A1AEU C04 H7  SING N N 37 
A1AEU C05 H8  SING N N 38 
A1AEU C05 H9  SING N N 39 
A1AEU C06 H10 SING N N 40 
A1AEU C06 H11 SING N N 41 
A1AEU C07 H12 SING N N 42 
A1AEU C07 H13 SING N N 43 
A1AEU C08 H14 SING N N 44 
A1AEU C09 H15 SING N N 45 
A1AEU C09 H16 SING N N 46 
A1AEU C10 H17 SING N N 47 
A1AEU C10 H18 SING N N 48 
A1AEU C11 H19 SING N N 49 
A1AEU C11 H20 SING N N 50 
A1AEU C12 H21 SING N N 51 
A1AEU C12 H22 SING N N 52 
A1AEU C15 H23 SING N N 53 
A1AEU C16 H24 SING N N 54 
A1AEU C18 H25 SING N N 55 
# 
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 
A1AEU SMILES           ACDLabs              12.01 "FC(F)(F)c1cc2C(=O)C3(CCN(CC3)CC3CCOCC3)N(C)c2cc1"                                                                                     
A1AEU InChI            InChI                1.06  "InChI=1S/C20H25F3N2O2/c1-24-17-3-2-15(20(21,22)23)12-16(17)18(26)19(24)6-8-25(9-7-19)13-14-4-10-27-11-5-14/h2-3,12,14H,4-11,13H2,1H3" 
A1AEU InChIKey         InChI                1.06  CEQWEVQYPPXCIW-UHFFFAOYSA-N                                                                                                            
A1AEU SMILES_CANONICAL CACTVS               3.385 "CN1c2ccc(cc2C(=O)C13CCN(CC3)CC4CCOCC4)C(F)(F)F"                                                                                       
A1AEU SMILES           CACTVS               3.385 "CN1c2ccc(cc2C(=O)C13CCN(CC3)CC4CCOCC4)C(F)(F)F"                                                                                       
A1AEU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1c2ccc(cc2C(=O)C13CCN(CC3)CC4CCOCC4)C(F)(F)F"                                                                                       
A1AEU SMILES           "OpenEye OEToolkits" 2.0.7 "CN1c2ccc(cc2C(=O)C13CCN(CC3)CC4CCOCC4)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 
A1AEU "SYSTEMATIC NAME" ACDLabs              12.01 "1-methyl-1'-[(oxan-4-yl)methyl]-5-(trifluoromethyl)spiro[indole-2,4'-piperidin]-3(1H)-one" 
A1AEU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-methyl-1'-(oxan-4-ylmethyl)-5-(trifluoromethyl)spiro[indole-2,4'-piperidine]-3-one"      
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AEU "Create component" 2024-02-15 RCSB 
A1AEU "Initial release"  2024-06-19 RCSB 
# 
