data_A1L10
# 
_chem_comp.id                                    A1L10 
_chem_comp.name                                  "1-[(4-fluorophenyl)methyl]-1-[(8~{S})-5-methyl-5-azaspiro[2.5]octan-8-yl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H36 F N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-24 
_chem_comp.pdbx_modified_date                    2024-08-23 
_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                        453.592 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L10 
_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        8ZMF 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
A1L10 C1   C1  C 0 1 N N N N N N 37.784 29.641 53.694 3.747  -0.155 -1.926 C1   A1L10 1  
A1L10 C2   C2  C 0 1 N N N N N N 37.594 30.121 57.055 1.490  1.442  0.294  C2   A1L10 2  
A1L10 C3   C3  C 0 1 N N N N N N 38.474 31.684 55.303 0.471  1.425  -1.976 C3   A1L10 3  
A1L10 C4   C4  C 0 1 N N N N N N 38.370 32.752 56.389 -0.199 2.746  -1.592 C4   A1L10 4  
A1L10 C5   C5  C 0 1 N N N N N N 37.405 31.276 58.025 0.690  2.695  0.662  C5   A1L10 5  
A1L10 C6   C6  C 0 1 Y N N N N N 38.487 29.295 52.397 4.679  -0.248 -0.746 C6   A1L10 6  
A1L10 N1   N1  N 0 1 N N N N N N 37.208 32.513 57.262 -0.527 2.743  -0.162 N1   A1L10 7  
A1L10 N2   N2  N 0 1 N N N N N N 39.036 27.101 54.264 0.349  -1.038 -0.835 N2   A1L10 8  
A1L10 O1   O1  O 0 1 N N N N N N 35.749 22.599 57.046 -5.635 -0.770 1.034  O1   A1L10 9  
A1L10 C7   C7  C 0 1 N N N N N N 39.297 28.158 55.027 1.629  -1.147 -1.242 C7   A1L10 10 
A1L10 C8   C8  C 0 1 N N N N N N 39.659 25.821 54.534 -0.497 -2.231 -0.753 C8   A1L10 11 
A1L10 C9   C9  C 0 1 Y N N N N N 38.624 24.956 55.207 -1.872 -1.840 -0.275 C9   A1L10 12 
A1L10 C10  C10 C 0 1 Y N N N N N 37.645 24.333 54.445 -2.153 -1.824 1.079  C10  A1L10 13 
A1L10 C11  C11 C 0 1 Y N N N N N 36.685 23.545 55.066 -3.413 -1.466 1.520  C11  A1L10 14 
A1L10 C12  C12 C 0 1 Y N N N N N 36.703 23.381 56.447 -4.395 -1.122 0.603  C12  A1L10 15 
A1L10 C13  C13 C 0 1 Y N N N N N 37.681 24.009 57.210 -4.110 -1.139 -0.755 C13  A1L10 16 
A1L10 C14  C14 C 0 1 Y N N N N N 38.641 24.800 56.588 -2.848 -1.493 -1.190 C14  A1L10 17 
A1L10 C15  C15 C 0 1 N N N N N N 34.932 21.766 56.227 -6.597 -0.428 0.034  C15  A1L10 18 
A1L10 N    N3  N 0 1 N N N N N N 38.596 29.284 54.860 2.366  -0.038 -1.450 N    A1L10 19 
A1L10 C    C16 C 0 1 N N S N N N 38.615 30.298 55.924 1.787  1.284  -1.201 C    A1L10 20 
A1L10 O    O2  O 0 1 N N N N N N 40.157 28.085 55.889 2.119  -2.245 -1.421 O    A1L10 21 
A1L10 C16  C17 C 0 1 N N N N N N 34.970 20.336 56.747 -7.922 -0.062 0.705  C16  A1L10 22 
A1L10 C17  C18 C 0 1 N N N N N N 33.862 20.128 57.771 -7.738 1.207  1.539  C17  A1L10 23 
A1L10 C18  C19 C 0 1 N N N N N N 34.825 19.350 55.594 -8.986 0.183  -0.367 C18  A1L10 24 
A1L10 C19  C20 C 0 1 N N N N N N 36.371 29.251 56.817 1.240  0.174  1.107  C19  A1L10 25 
A1L10 C20  C21 C 0 1 N N N N N N 37.505 28.748 57.708 2.545  0.953  1.285  C20  A1L10 26 
A1L10 C21  C22 C 0 1 Y N N N N N 37.932 28.340 51.552 5.002  -1.483 -0.216 C21  A1L10 27 
A1L10 C22  C23 C 0 1 Y N N N N N 38.565 28.005 50.362 5.857  -1.569 0.866  C22  A1L10 28 
A1L10 C23  C24 C 0 1 Y N N N N N 39.761 28.621 50.019 6.391  -0.418 1.419  C23  A1L10 29 
A1L10 C24  C25 C 0 1 Y N N N N N 40.320 29.573 50.864 6.067  0.819  0.887  C24  A1L10 30 
A1L10 C25  C26 C 0 1 Y N N N N N 39.686 29.907 52.056 5.216  0.902  -0.198 C25  A1L10 31 
A1L10 C26  C27 C 0 1 N N N N N N 37.065 33.623 58.213 -1.357 3.902  0.191  C26  A1L10 32 
A1L10 F    F1  F 0 1 N N N N N N 40.375 28.296 48.868 7.227  -0.501 2.477  F    A1L10 33 
A1L10 H11  H1  H 0 1 N N N N N N 37.586 30.723 53.715 4.001  0.722  -2.523 H11  A1L10 34 
A1L10 H12  H2  H 0 1 N N N N N N 36.832 29.093 53.741 3.845  -1.051 -2.539 H12  A1L10 35 
A1L10 H31  H3  H 0 1 N N N N N N 39.354 31.890 54.676 -0.189 0.595  -1.725 H31  A1L10 36 
A1L10 H32  H4  H 0 1 N N N N N N 37.567 31.711 54.682 0.676  1.417  -3.046 H32  A1L10 37 
A1L10 H42  H5  H 0 1 N N N N N N 39.286 32.735 56.998 0.478  3.572  -1.807 H42  A1L10 38 
A1L10 H41  H6  H 0 1 N N N N N N 38.265 33.738 55.913 -1.114 2.869  -2.173 H41  A1L10 39 
A1L10 H52  H7  H 0 1 N N N N N N 36.524 31.087 58.656 0.416  2.657  1.717  H52  A1L10 40 
A1L10 H51  H8  H 0 1 N N N N N N 38.297 31.373 58.661 1.294  3.583  0.473  H51  A1L10 41 
A1L10 HN2  H10 H 0 1 N N N N N N 38.403 27.190 53.495 -0.012 -0.170 -0.596 HN2  A1L10 42 
A1L10 H82  H11 H 0 1 N N N N N N 39.986 25.355 53.593 -0.573 -2.692 -1.738 H82  A1L10 43 
A1L10 H81  H12 H 0 1 N N N N N N 40.526 25.956 55.197 -0.058 -2.941 -0.053 H81  A1L10 44 
A1L10 H10  H13 H 0 1 N N N N N N 37.630 24.461 53.373 -1.388 -2.092 1.792  H10  A1L10 45 
A1L10 H110 H14 H 0 0 N N N N N N 35.923 23.058 54.475 -3.632 -1.454 2.577  H110 A1L10 46 
A1L10 H13  H15 H 0 1 N N N N N N 37.695 23.883 58.283 -4.874 -0.872 -1.471 H13  A1L10 47 
A1L10 H14  H16 H 0 1 N N N N N N 39.400 25.293 57.178 -2.625 -1.502 -2.247 H14  A1L10 48 
A1L10 H151 H17 H 0 0 N N N N N N 33.896 22.135 56.249 -6.235 0.423  -0.543 H151 A1L10 49 
A1L10 H152 H18 H 0 0 N N N N N N 35.308 21.789 55.193 -6.748 -1.279 -0.631 H152 A1L10 50 
A1L10 H    H19 H 0 1 N N N N N N 39.610 30.262 56.392 2.486  2.057  -1.522 H    A1L10 51 
A1L10 H16  H20 H 0 1 N N N N N N 35.940 20.165 57.237 -8.240 -0.880 1.352  H16  A1L10 52 
A1L10 H173 H21 H 0 0 N N N N N N 33.895 19.093 58.143 -7.421 2.024  0.893  H173 A1L10 53 
A1L10 H171 H22 H 0 0 N N N N N N 34.004 20.824 58.611 -8.683 1.467  2.018  H171 A1L10 54 
A1L10 H172 H23 H 0 0 N N N N N N 32.887 20.317 57.299 -6.980 1.032  2.303  H172 A1L10 55 
A1L10 H183 H24 H 0 0 N N N N N N 34.854 18.322 55.984 -9.117 -0.721 -0.962 H183 A1L10 56 
A1L10 H181 H25 H 0 0 N N N N N N 33.866 19.521 55.084 -9.931 0.443  0.111  H181 A1L10 57 
A1L10 H182 H26 H 0 0 N N N N N N 35.650 19.495 54.882 -8.669 1.000  -1.014 H182 A1L10 58 
A1L10 H192 H27 H 0 0 N N N N N N 35.404 29.528 57.262 0.508  0.228  1.913  H192 A1L10 59 
A1L10 H191 H28 H 0 0 N N N N N N 36.204 28.795 55.830 1.290  -0.780 0.581  H191 A1L10 60 
A1L10 H202 H29 H 0 0 N N N N N N 38.155 27.931 57.363 3.454  0.513  0.876  H202 A1L10 61 
A1L10 H201 H30 H 0 0 N N N N N N 37.356 28.664 58.795 2.671  1.520  2.207  H201 A1L10 62 
A1L10 H21  H31 H 0 1 N N N N N N 37.005 27.857 51.822 4.585  -2.381 -0.648 H21  A1L10 63 
A1L10 H22  H32 H 0 1 N N N N N N 38.128 27.267 49.705 6.108  -2.534 1.280  H22  A1L10 64 
A1L10 H24  H33 H 0 1 N N N N N N 41.248 30.054 50.594 6.483  1.718  1.318  H24  A1L10 65 
A1L10 H25  H34 H 0 1 N N N N N N 40.125 30.641 52.715 4.963  1.867  -0.613 H25  A1L10 66 
A1L10 H261 H35 H 0 0 N N N N N N 36.196 33.440 58.863 -2.253 3.910  -0.430 H261 A1L10 67 
A1L10 H262 H36 H 0 0 N N N N N N 37.974 33.698 58.828 -1.643 3.838  1.241  H262 A1L10 68 
A1L10 H263 H37 H 0 0 N N N N N N 36.918 34.563 57.660 -0.791 4.819  0.024  H263 A1L10 69 
# 
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 
A1L10 F   C23  SING N N 1  
A1L10 C23 C22  DOUB Y N 2  
A1L10 C23 C24  SING Y N 3  
A1L10 C22 C21  SING Y N 4  
A1L10 C21 C6   DOUB Y N 5  
A1L10 C24 C25  DOUB Y N 6  
A1L10 C25 C6   SING Y N 7  
A1L10 C6  C1   SING N N 8  
A1L10 C1  N    SING N N 9  
A1L10 N   C    SING N N 10 
A1L10 N   C7   SING N N 11 
A1L10 C   C3   SING N N 12 
A1L10 C   C2   SING N N 13 
A1L10 C3  C4   SING N N 14 
A1L10 C4  N1   SING N N 15 
A1L10 C2  C20  SING N N 16 
A1L10 C2  C19  SING N N 17 
A1L10 C2  C5   SING N N 18 
A1L10 C20 C19  SING N N 19 
A1L10 C5  N1   SING N N 20 
A1L10 N1  C26  SING N N 21 
A1L10 C7  O    DOUB N N 22 
A1L10 C7  N2   SING N N 23 
A1L10 N2  C8   SING N N 24 
A1L10 C8  C9   SING N N 25 
A1L10 C9  C14  SING Y N 26 
A1L10 C9  C10  DOUB Y N 27 
A1L10 C14 C13  DOUB Y N 28 
A1L10 C13 C12  SING Y N 29 
A1L10 C12 C11  DOUB Y N 30 
A1L10 C12 O1   SING N N 31 
A1L10 C11 C10  SING Y N 32 
A1L10 O1  C15  SING N N 33 
A1L10 C15 C16  SING N N 34 
A1L10 C16 C18  SING N N 35 
A1L10 C16 C17  SING N N 36 
A1L10 C1  H11  SING N N 37 
A1L10 C1  H12  SING N N 38 
A1L10 C3  H31  SING N N 39 
A1L10 C3  H32  SING N N 40 
A1L10 C4  H42  SING N N 41 
A1L10 C4  H41  SING N N 42 
A1L10 C5  H52  SING N N 43 
A1L10 C5  H51  SING N N 44 
A1L10 N2  HN2  SING N N 45 
A1L10 C8  H82  SING N N 46 
A1L10 C8  H81  SING N N 47 
A1L10 C10 H10  SING N N 48 
A1L10 C11 H110 SING N N 49 
A1L10 C13 H13  SING N N 50 
A1L10 C14 H14  SING N N 51 
A1L10 C15 H151 SING N N 52 
A1L10 C15 H152 SING N N 53 
A1L10 C   H    SING N N 54 
A1L10 C16 H16  SING N N 55 
A1L10 C17 H173 SING N N 56 
A1L10 C17 H171 SING N N 57 
A1L10 C17 H172 SING N N 58 
A1L10 C18 H183 SING N N 59 
A1L10 C18 H181 SING N N 60 
A1L10 C18 H182 SING N N 61 
A1L10 C19 H192 SING N N 62 
A1L10 C19 H191 SING N N 63 
A1L10 C20 H202 SING N N 64 
A1L10 C20 H201 SING N N 65 
A1L10 C21 H21  SING N N 66 
A1L10 C22 H22  SING N N 67 
A1L10 C24 H24  SING N N 68 
A1L10 C25 H25  SING N N 69 
A1L10 C26 H261 SING N N 70 
A1L10 C26 H262 SING N N 71 
A1L10 C26 H263 SING N N 72 
# 
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 
A1L10 InChI            InChI                1.06  "InChI=1S/C27H36FN3O2/c1-20(2)18-33-24-10-6-21(7-11-24)16-29-26(32)31(17-22-4-8-23(28)9-5-22)25-12-15-30(3)19-27(25)13-14-27/h4-11,20,25H,12-19H2,1-3H3,(H,29,32)" 
A1L10 InChIKey         InChI                1.06  KQRKHYJZSCKWTF-UHFFFAOYSA-N                                                                                                                                        
A1L10 SMILES_CANONICAL CACTVS               3.385 "CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)[C@H]3CCN(C)CC34CC4)cc1"                                                                                                       
A1L10 SMILES           CACTVS               3.385 "CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)[CH]3CCN(C)CC34CC4)cc1"                                                                                                        
A1L10 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)COc1ccc(cc1)CNC(=O)N(Cc2ccc(cc2)F)[C@H]3CCN(CC34CC4)C"                                                                                                       
A1L10 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)COc1ccc(cc1)CNC(=O)N(Cc2ccc(cc2)F)C3CCN(CC34CC4)C"                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1L10 
_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        "1-[(4-fluorophenyl)methyl]-1-[(8~{S})-5-methyl-5-azaspiro[2.5]octan-8-yl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L10 "Create component" 2024-05-24 PDBJ 
A1L10 "Initial release"  2024-08-28 RCSB 
# 
