data_A1BMD
# 
_chem_comp.id                                    A1BMD 
_chem_comp.name                                  "2-({(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl}amino)-3-(2-oxaspiro[3.3]heptan-6-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H27 F3 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-18 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        448.481 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BMD 
_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        9MJM 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1BMD N1   N1  N 0 1 N N N N N N 6.169  30.611 -46.558 4.610  3.506  -1.050 N1   A1BMD 1  
A1BMD N3   N2  N 0 1 N N N N N N 3.373  32.948 -44.438 1.153  1.700  0.240  N3   A1BMD 2  
A1BMD C4   C1  C 0 1 N N N N N N 4.253  32.225 -45.211 2.303  2.313  -0.057 C4   A1BMD 3  
A1BMD C5   C2  C 0 1 N N N N N N 5.726  32.543 -45.072 2.260  3.764  -0.462 C5   A1BMD 4  
A1BMD C6   C3  C 0 1 N N N N N N 2.366  30.984 -46.179 3.443  0.266  0.390  C6   A1BMD 5  
A1BMD C7   C4  C 0 1 N N N N N N 2.117  32.674 -44.426 1.117  0.434  0.597  C7   A1BMD 6  
A1BMD C8   C5  C 0 1 N N N N N N 0.071  31.692 -45.485 2.194  -1.715 1.074  C8   A1BMD 7  
A1BMD C10  C6  C 0 1 Y N N N N N 1.062  35.546 -42.833 -2.501 -0.215 0.656  C10  A1BMD 8  
A1BMD C13  C7  C 0 1 Y N N N N N 0.047  38.109 -43.461 -4.689 -1.829 0.157  C13  A1BMD 9  
A1BMD C15  C8  C 0 1 Y N N N N N -0.330 35.796 -42.784 -2.442 -1.567 0.940  C15  A1BMD 10 
A1BMD C17  C9  C 0 1 N N N N N N 2.385  39.029 -43.892 -6.005 0.116  -0.707 C17  A1BMD 11 
A1BMD C20  C10 C 0 1 N N N N N N -0.529 31.683 -46.909 1.989  -2.679 -0.109 C20  A1BMD 12 
A1BMD C21  C11 C 0 1 N N N N N N 1.086  33.687 -41.099 -1.450 1.318  2.298  C21  A1BMD 13 
A1BMD C22  C12 C 0 1 N N N N N N -2.236 29.683 -47.311 4.273  -1.940 -1.270 C22  A1BMD 14 
A1BMD C1   C13 C 0 1 N N N N N N 6.532  32.002 -46.265 3.655  4.379  -0.349 C1   A1BMD 15 
A1BMD C2   C14 C 0 1 N N N N N N 4.750  30.426 -46.917 4.800  2.260  -0.300 C2   A1BMD 16 
A1BMD C3   C15 C 0 1 N N N N N N 3.806  31.257 -46.054 3.472  1.624  0.011  C3   A1BMD 17 
A1BMD N2   N3  N 0 1 N N N N N N 1.560  31.766 -45.373 2.256  -0.306 0.678  N2   A1BMD 18 
A1BMD O1   O1  O 0 1 N N N N N N 1.903  30.137 -46.949 4.475  -0.381 0.457  O1   A1BMD 19 
A1BMD N4   N4  N 0 1 N N N N N N 1.197  33.202 -43.522 -0.086 -0.148 0.894  N4   A1BMD 20 
A1BMD C9   C16 C 0 1 N N R N N N 1.590  34.154 -42.482 -1.306 0.664  0.922  C9   A1BMD 21 
A1BMD C11  C17 C 0 1 Y N N N N N 1.956  36.591 -43.200 -3.654 0.329  0.123  C11  A1BMD 22 
A1BMD C12  C18 C 0 1 Y N N N N N 1.439  37.881 -43.511 -4.748 -0.478 -0.126 C12  A1BMD 23 
A1BMD C14  C19 C 0 1 Y N N N N N -0.832 37.071 -43.095 -3.538 -2.373 0.696  C14  A1BMD 24 
A1BMD C16  C20 C 0 1 N N N N N N 3.464  36.333 -43.243 -3.718 1.803  -0.186 C16  A1BMD 25 
A1BMD F1   F1  F 0 1 N N N N N N 3.262  39.293 -42.936 -6.965 -0.889 -0.868 F1   A1BMD 26 
A1BMD F2   F2  F 0 1 N N N N N N 3.071  38.729 -44.998 -6.500 1.099  0.157  F2   A1BMD 27 
A1BMD F3   F3  F 0 1 N N N N N N 1.712  40.157 -44.085 -5.719 0.690  -1.950 F3   A1BMD 28 
A1BMD C18  C21 C 0 1 N N N N N N -0.605 30.319 -45.248 3.577  -2.362 1.269  C18  A1BMD 29 
A1BMD C19  C22 C 0 1 N N N N N N -1.577 30.698 -46.381 3.512  -2.739 -0.210 C19  A1BMD 30 
A1BMD C23  C23 C 0 1 N N N N N N -3.009 31.176 -46.141 4.227  -3.979 -0.748 C23  A1BMD 31 
A1BMD O2   O2  O 0 1 N N N N N N -3.442 30.488 -47.350 4.399  -3.205 -1.955 O2   A1BMD 32 
A1BMD H2   H1  H 0 1 N N N N N N 6.364  30.058 -45.748 5.490  3.976  -1.198 H2   A1BMD 33 
A1BMD H51  H3  H 0 1 N N N N N N 6.105  32.085 -44.147 1.913  3.842  -1.493 H51  A1BMD 34 
A1BMD H52  H4  H 0 1 N N N N N N 5.853  33.634 -45.020 1.575  4.302  0.192  H52  A1BMD 35 
A1BMD HC8  H5  H 0 1 N N N N N N -0.411 32.467 -44.871 1.510  -1.891 1.904  HC8  A1BMD 36 
A1BMD HC13 H6  H 0 0 N N N N N N -0.346 39.085 -43.705 -5.546 -2.459 -0.034 HC13 A1BMD 37 
A1BMD HC15 H7  H 0 0 N N N N N N -1.009 35.004 -42.506 -1.539 -1.993 1.352  HC15 A1BMD 38 
A1BMD H202 H8  H 0 0 N N N N N N 0.135  31.275 -47.685 1.532  -3.627 0.172  H202 A1BMD 39 
A1BMD H201 H9  H 0 0 N N N N N N -0.934 32.650 -47.243 1.512  -2.216 -0.973 H201 A1BMD 40 
A1BMD H213 H10 H 0 0 N N N N N N 1.391  34.414 -40.332 -1.510 0.545  3.064  H213 A1BMD 41 
A1BMD H212 H11 H 0 0 N N N N N N -0.011 33.610 -41.116 -0.586 1.954  2.490  H212 A1BMD 42 
A1BMD H211 H12 H 0 0 N N N N N N 1.519  32.704 -40.864 -2.357 1.922  2.319  H211 A1BMD 43 
A1BMD H221 H13 H 0 0 N N N N N N -2.376 28.689 -46.862 3.660  -1.210 -1.798 H221 A1BMD 44 
A1BMD H222 H14 H 0 0 N N N N N N -1.736 29.578 -48.285 5.220  -1.529 -0.919 H222 A1BMD 45 
A1BMD H11  H15 H 0 1 N N N N N N 7.605  32.051 -46.026 3.936  4.460  0.702  H11  A1BMD 46 
A1BMD H12  H16 H 0 1 N N N N N N 6.325  32.622 -47.150 3.658  5.368  -0.808 H12  A1BMD 47 
A1BMD H21  H17 H 0 1 N N N N N N 4.613  30.718 -47.969 5.399  1.570  -0.894 H21  A1BMD 48 
A1BMD H22  H18 H 0 1 N N N N N N 4.493  29.363 -46.795 5.321  2.477  0.632  H22  A1BMD 49 
A1BMD HN4  H19 H 0 1 N N N N N N 0.239  32.922 -43.586 -0.132 -1.098 1.084  HN4  A1BMD 50 
A1BMD HC9  H20 H 0 1 N N N N N N 2.688  34.205 -42.442 -1.245 1.437  0.156  HC9  A1BMD 51 
A1BMD HC14 H21 H 0 0 N N N N N N -1.895 37.256 -43.053 -3.491 -3.429 0.917  HC14 A1BMD 52 
A1BMD H161 H22 H 0 0 N N N N N N 3.902  36.548 -42.257 -3.382 1.975  -1.208 H161 A1BMD 53 
A1BMD H163 H23 H 0 0 N N N N N N 3.648  35.280 -43.504 -4.745 2.152  -0.077 H163 A1BMD 54 
A1BMD H162 H24 H 0 0 N N N N N N 3.926  36.985 -43.999 -3.074 2.348  0.505  H162 A1BMD 55 
A1BMD H182 H25 H 0 0 N N N N N N -1.073 30.200 -44.260 4.366  -1.646 1.504  H182 A1BMD 56 
A1BMD H181 H26 H 0 0 N N N N N N 0.033  29.448 -45.459 3.569  -3.219 1.941  H181 A1BMD 57 
A1BMD H232 H27 H 0 0 N N N N N N -3.130 32.269 -46.179 5.161  -4.209 -0.235 H232 A1BMD 58 
A1BMD H231 H28 H 0 0 N N N N N N -3.463 30.788 -45.217 3.579  -4.847 -0.866 H231 A1BMD 59 
# 
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 
A1BMD O2  C22  SING N N 1  
A1BMD O2  C23  SING N N 2  
A1BMD C22 C19  SING N N 3  
A1BMD O1  C6   DOUB N N 4  
A1BMD C2  N1   SING N N 5  
A1BMD C2  C3   SING N N 6  
A1BMD C20 C19  SING N N 7  
A1BMD C20 C8   SING N N 8  
A1BMD N1  C1   SING N N 9  
A1BMD C19 C23  SING N N 10 
A1BMD C19 C18  SING N N 11 
A1BMD C1  C5   SING N N 12 
A1BMD C6  C3   SING N N 13 
A1BMD C6  N2   SING N N 14 
A1BMD C3  C4   DOUB N N 15 
A1BMD C8  N2   SING N N 16 
A1BMD C8  C18  SING N N 17 
A1BMD N2  C7   SING N N 18 
A1BMD C4  C5   SING N N 19 
A1BMD C4  N3   SING N N 20 
A1BMD F2  C17  SING N N 21 
A1BMD N3  C7   DOUB N N 22 
A1BMD C7  N4   SING N N 23 
A1BMD F3  C17  SING N N 24 
A1BMD C17 C12  SING N N 25 
A1BMD C17 F1   SING N N 26 
A1BMD N4  C9   SING N N 27 
A1BMD C12 C13  DOUB Y N 28 
A1BMD C12 C11  SING Y N 29 
A1BMD C13 C14  SING Y N 30 
A1BMD C16 C11  SING N N 31 
A1BMD C11 C10  DOUB Y N 32 
A1BMD C14 C15  DOUB Y N 33 
A1BMD C10 C15  SING Y N 34 
A1BMD C10 C9   SING N N 35 
A1BMD C9  C21  SING N N 36 
A1BMD N1  H2   SING N N 37 
A1BMD C5  H51  SING N N 38 
A1BMD C5  H52  SING N N 39 
A1BMD C8  HC8  SING N N 40 
A1BMD C13 HC13 SING N N 41 
A1BMD C15 HC15 SING N N 42 
A1BMD C20 H202 SING N N 43 
A1BMD C20 H201 SING N N 44 
A1BMD C21 H213 SING N N 45 
A1BMD C21 H212 SING N N 46 
A1BMD C21 H211 SING N N 47 
A1BMD C22 H221 SING N N 48 
A1BMD C22 H222 SING N N 49 
A1BMD C1  H11  SING N N 50 
A1BMD C1  H12  SING N N 51 
A1BMD C2  H21  SING N N 52 
A1BMD C2  H22  SING N N 53 
A1BMD N4  HN4  SING N N 54 
A1BMD C9  HC9  SING N N 55 
A1BMD C14 HC14 SING N N 56 
A1BMD C16 H161 SING N N 57 
A1BMD C16 H163 SING N N 58 
A1BMD C16 H162 SING N N 59 
A1BMD C18 H182 SING N N 60 
A1BMD C18 H181 SING N N 61 
A1BMD C23 H232 SING N N 62 
A1BMD C23 H231 SING N N 63 
# 
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 
A1BMD SMILES           ACDLabs              14.52   "FC(F)(F)c1cccc(c1C)C(C)NC1=NC=2CCNCC=2C(=O)N1C1CC2(C1)COC2"                                                                                                                    
A1BMD InChI            InChI                1.06    "InChI=1S/C23H27F3N4O2/c1-13-16(4-3-5-18(13)23(24,25)26)14(2)28-21-29-19-6-7-27-10-17(19)20(31)30(21)15-8-22(9-15)11-32-12-22/h3-5,14-15,27H,6-12H2,1-2H3,(H,28,29)/t14-/m1/s1" 
A1BMD InChIKey         InChI                1.06    PYRHXRXTFLTMDD-CQSZACIVSA-N                                                                                                                                                     
A1BMD SMILES_CANONICAL CACTVS               3.385   "C[C@@H](NC1=NC2=C(CNCC2)C(=O)N1C3CC4(COC4)C3)c5cccc(c5C)C(F)(F)F"                                                                                                              
A1BMD SMILES           CACTVS               3.385   "C[CH](NC1=NC2=C(CNCC2)C(=O)N1C3CC4(COC4)C3)c5cccc(c5C)C(F)(F)F"                                                                                                                
A1BMD SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1c(cccc1C(F)(F)F)[C@@H](C)NC2=NC3=C(CNCC3)C(=O)N2C4CC5(C4)COC5"                                                                                                              
A1BMD SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1c(cccc1C(F)(F)F)C(C)NC2=NC3=C(CNCC3)C(=O)N2C4CC5(C4)COC5"                                                                                                                   
# 
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 
A1BMD "SYSTEMATIC NAME" ACDLabs              14.52   "2-({(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl}amino)-3-(2-oxaspiro[3.3]heptan-6-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one" 
A1BMD "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-[[(1~{R})-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-3-(2-oxaspiro[3.3]heptan-6-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-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 
A1BMD "Create component" 2024-12-18 RCSB 
A1BMD "Initial release"  2025-04-02 RCSB 
# 
