data_A1BME
# 
_chem_comp.id                                    A1BME 
_chem_comp.name                                  "6-({(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl}amino)-8-(oxan-4-yl)-1,3,4,8-tetrahydropyrido[3,4-c][1,6]naphthyridin-9(2H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H29 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                     2024-12-19 
_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                        486.529 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BME 
_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        9MJL 
_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 
A1BME N1   N1  N 0 1 N N N N N N 3.486  33.604 -42.085 0.086  2.370  0.286  N1   A1BME 1  
A1BME N3   N2  N 0 1 N N N N N N 6.601  31.543 -44.078 2.669  5.354  -0.884 N3   A1BME 2  
A1BME C4   C1  C 0 1 N N N N N N 1.777  32.251 -43.115 1.735  0.651  0.146  C4   A1BME 3  
A1BME C5   C2  C 0 1 N N N N N N 2.243  33.247 -42.169 0.358  1.083  0.363  C5   A1BME 4  
A1BME C6   C3  C 0 1 N N N N N N 2.367  30.700 -44.842 4.053  1.311  -0.356 C6   A1BME 5  
A1BME C7   C4  C 0 1 N N N N N N 0.943  30.291 -44.988 4.365  -0.045 -0.283 C7   A1BME 6  
A1BME C8   C5  C 0 1 N N N N N N 0.496  31.913 -43.215 2.141  -0.666 0.197  C8   A1BME 7  
A1BME C10  C6  C 0 1 N N N N N N 6.871  32.949 -43.737 1.637  5.727  0.098  C10  A1BME 8  
A1BME C13  C7  C 0 1 N N N N N N -1.700 29.515 -43.100 4.441  -2.795 -1.304 C13  A1BME 9  
A1BME C15  C8  C 0 1 N N N N N N -3.821 31.204 -44.103 5.369  -4.018 1.138  C15  A1BME 10 
A1BME C17  C9  C 0 1 N N R N N N 1.589  34.796 -40.303 -2.010 0.620  0.859  C17  A1BME 11 
A1BME C20  C10 C 0 1 Y N N N N N 2.133  37.203 -41.023 -4.264 -0.217 0.162  C20  A1BME 12 
A1BME C21  C11 C 0 1 Y N N N N N 1.700  38.504 -41.413 -5.137 -1.246 -0.138 C21  A1BME 13 
A1BME C22  C12 C 0 1 Y N N N N N 0.319  38.783 -41.505 -4.713 -2.559 -0.056 C22  A1BME 14 
A1BME C24  C13 C 0 1 Y N N N N N -0.212 36.506 -40.829 -2.540 -1.815 0.620  C24  A1BME 15 
A1BME C26  C14 C 0 1 N N N N N N 2.716  39.604 -41.735 -6.552 -0.936 -0.554 C26  A1BME 16 
A1BME C1   C15 C 0 1 N N N N N N 4.487  32.983 -42.865 0.986  3.320  0.023  C1   A1BME 17 
A1BME C2   C16 C 0 1 N N N N N N 4.155  32.022 -43.786 2.296  3.038  -0.191 C2   A1BME 18 
A1BME C3   C17 C 0 1 N N N N N N 2.747  31.635 -43.937 2.729  1.696  -0.144 C3   A1BME 19 
A1BME N2   N3  N 0 1 N N N N N N 0.058  30.939 -44.135 3.432  -0.973 -0.018 N2   A1BME 20 
A1BME C9   C18 C 0 1 N N N N N N 5.921  33.414 -42.630 0.476  4.743  -0.030 C9   A1BME 21 
A1BME C11  C19 C 0 1 N N N N N N 5.244  31.343 -44.620 3.319  4.106  -0.473 C11  A1BME 22 
A1BME C12  C20 C 0 1 N N N N N N -1.380 30.578 -44.159 3.839  -2.379 0.041  C12  A1BME 23 
A1BME C14  C21 C 0 1 N N N N N N -3.167 29.082 -43.226 4.935  -4.241 -1.210 C14  A1BME 24 
A1BME O1   O1  O 0 1 N N N N N N -4.020 30.214 -43.095 5.889  -4.348 -0.151 O1   A1BME 25 
A1BME C16  C22 C 0 1 N N N N N N -2.385 31.741 -44.031 4.892  -2.562 1.138  C16  A1BME 26 
A1BME N4   N4  N 0 1 N N N N N N 1.272  33.799 -41.328 -0.634 0.167  0.643  N4   A1BME 27 
A1BME C18  C23 C 0 1 Y N N N N N 1.163  36.202 -40.728 -2.964 -0.502 0.538  C18  A1BME 28 
A1BME C19  C24 C 0 1 N N N N N N 0.961  34.442 -38.940 -2.187 1.038  2.320  C19  A1BME 29 
A1BME C23  C25 C 0 1 Y N N N N N -0.629 37.788 -41.215 -3.415 -2.843 0.325  C23  A1BME 30 
A1BME C25  C26 C 0 1 N N N N N N 3.625  36.880 -40.931 -4.726 1.214  0.073  C25  A1BME 31 
A1BME O2   O2  O 0 1 N N N N N N 0.563  29.435 -45.791 5.520  -0.399 -0.467 O2   A1BME 32 
A1BME F1   F1  F 0 1 N N N N N N 2.113  40.729 -42.122 -6.536 -0.156 -1.715 F1   A1BME 33 
A1BME F2   F2  F 0 1 N N N N N N 3.441  39.907 -40.658 -7.237 -2.129 -0.803 F2   A1BME 34 
A1BME F3   F3  F 0 1 N N N N N N 3.534  39.239 -42.724 -7.196 -0.233 0.471  F3   A1BME 35 
A1BME H32  H1  H 0 1 N N N N N N 6.701  30.988 -43.252 3.346  6.094  -0.996 H32  A1BME 36 
A1BME HC6  H3  H 0 1 N N N N N N 3.115  30.241 -45.472 4.816  2.044  -0.571 HC6  A1BME 37 
A1BME HC8  H5  H 0 1 N N N N N N -0.228 32.397 -42.576 1.425  -1.447 0.408  HC8  A1BME 38 
A1BME H102 H7  H 0 0 N N N N N N 7.910  33.046 -43.389 2.052  5.677  1.104  H102 A1BME 39 
A1BME H101 H8  H 0 0 N N N N N N 6.723  33.575 -44.630 1.285  6.738  -0.105 H101 A1BME 40 
A1BME H131 H9  H 0 0 N N N N N N -1.047 28.642 -43.250 3.681  -2.720 -2.082 H131 A1BME 41 
A1BME H132 H10 H 0 0 N N N N N N -1.528 29.934 -42.098 5.277  -2.140 -1.548 H132 A1BME 42 
A1BME H152 H11 H 0 0 N N N N N N -4.528 32.032 -43.946 4.531  -4.675 1.372  H152 A1BME 43 
A1BME H151 H12 H 0 0 N N N N N N -3.994 30.757 -45.093 6.150  -4.145 1.888  H151 A1BME 44 
A1BME HC17 H13 H 0 0 N N N N N N 2.680  34.811 -40.165 -2.218 1.471  0.210  HC17 A1BME 45 
A1BME HC22 H14 H 0 0 N N N N N N -0.011 39.768 -41.800 -5.396 -3.362 -0.290 HC22 A1BME 46 
A1BME HC24 H15 H 0 0 N N N N N N -0.947 35.746 -40.608 -1.525 -2.037 0.914  HC24 A1BME 47 
A1BME H92  H16 H 0 1 N N N N N N 6.263  32.991 -41.674 -0.226 4.905  0.789  H92  A1BME 48 
A1BME H91  H17 H 0 1 N N N N N N 5.953  34.512 -42.578 -0.035 4.909  -0.978 H91  A1BME 49 
A1BME H112 H18 H 0 0 N N N N N N 5.211  31.754 -45.640 3.981  3.767  -1.270 H112 A1BME 50 
A1BME H111 H19 H 0 0 N N N N N N 5.037  30.263 -44.653 3.906  4.287  0.427  H111 A1BME 51 
A1BME HC12 H20 H 0 0 N N N N N N -1.575 30.110 -45.135 2.971  -3.000 0.260  HC12 A1BME 52 
A1BME H141 H21 H 0 0 N N N N N N -3.327 28.617 -44.210 4.091  -4.901 -1.007 H141 A1BME 53 
A1BME H142 H22 H 0 0 N N N N N N -3.402 28.355 -42.435 5.403  -4.528 -2.151 H142 A1BME 54 
A1BME H161 H23 H 0 0 N N N N N N -2.234 32.249 -43.067 4.455  -2.322 2.107  H161 A1BME 55 
A1BME H162 H24 H 0 0 N N N N N N -2.222 32.456 -44.851 5.738  -1.902 0.945  H162 A1BME 56 
A1BME HN4  H25 H 0 1 N N N N N N 0.323  33.501 -41.430 -0.420 -0.778 0.698  HN4  A1BME 57 
A1BME H192 H26 H 0 0 N N N N N N 1.224  35.215 -38.203 -1.978 0.187  2.969  H192 A1BME 58 
A1BME H191 H27 H 0 0 N N N N N N -0.133 34.390 -39.043 -1.496 1.849  2.552  H191 A1BME 59 
A1BME H193 H28 H 0 0 N N N N N N 1.344  33.468 -38.602 -3.211 1.375  2.481  H193 A1BME 60 
A1BME HC23 H29 H 0 0 N N N N N N -1.683 38.011 -41.290 -3.084 -3.869 0.390  HC23 A1BME 61 
A1BME H251 H30 H 0 0 N N N N N N 3.986  37.098 -39.915 -4.545 1.593  -0.933 H251 A1BME 62 
A1BME H253 H31 H 0 0 N N N N N N 3.784  35.815 -41.156 -5.792 1.266  0.294  H253 A1BME 63 
A1BME H252 H32 H 0 0 N N N N N N 4.179  37.495 -41.656 -4.175 1.820  0.793  H252 A1BME 64 
# 
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 
A1BME O2  C7   DOUB N N 1  
A1BME C7  C6   SING N N 2  
A1BME C7  N2   SING N N 3  
A1BME C6  C3   DOUB N N 4  
A1BME C11 N3   SING N N 5  
A1BME C11 C2   SING N N 6  
A1BME C12 N2   SING N N 7  
A1BME C12 C16  SING N N 8  
A1BME C12 C13  SING N N 9  
A1BME N2  C8   SING N N 10 
A1BME C15 C16  SING N N 11 
A1BME C15 O1   SING N N 12 
A1BME N3  C10  SING N N 13 
A1BME C3  C2   SING N N 14 
A1BME C3  C4   SING N N 15 
A1BME C2  C1   DOUB N N 16 
A1BME C10 C9   SING N N 17 
A1BME C14 C13  SING N N 18 
A1BME C14 O1   SING N N 19 
A1BME C8  C4   DOUB N N 20 
A1BME C4  C5   SING N N 21 
A1BME C1  C9   SING N N 22 
A1BME C1  N1   SING N N 23 
A1BME F3  C26  SING N N 24 
A1BME C5  N1   DOUB N N 25 
A1BME C5  N4   SING N N 26 
A1BME F1  C26  SING N N 27 
A1BME C26 C21  SING N N 28 
A1BME C26 F2   SING N N 29 
A1BME C22 C21  DOUB Y N 30 
A1BME C22 C23  SING Y N 31 
A1BME C21 C20  SING Y N 32 
A1BME N4  C17  SING N N 33 
A1BME C23 C24  DOUB Y N 34 
A1BME C20 C25  SING N N 35 
A1BME C20 C18  DOUB Y N 36 
A1BME C24 C18  SING Y N 37 
A1BME C18 C17  SING N N 38 
A1BME C17 C19  SING N N 39 
A1BME N3  H32  SING N N 40 
A1BME C6  HC6  SING N N 41 
A1BME C8  HC8  SING N N 42 
A1BME C10 H102 SING N N 43 
A1BME C10 H101 SING N N 44 
A1BME C13 H131 SING N N 45 
A1BME C13 H132 SING N N 46 
A1BME C15 H152 SING N N 47 
A1BME C15 H151 SING N N 48 
A1BME C17 HC17 SING N N 49 
A1BME C22 HC22 SING N N 50 
A1BME C24 HC24 SING N N 51 
A1BME C9  H92  SING N N 52 
A1BME C9  H91  SING N N 53 
A1BME C11 H112 SING N N 54 
A1BME C11 H111 SING N N 55 
A1BME C12 HC12 SING N N 56 
A1BME C14 H141 SING N N 57 
A1BME C14 H142 SING N N 58 
A1BME C16 H161 SING N N 59 
A1BME C16 H162 SING N N 60 
A1BME N4  HN4  SING N N 61 
A1BME C19 H192 SING N N 62 
A1BME C19 H191 SING N N 63 
A1BME C19 H193 SING N N 64 
A1BME C23 HC23 SING N N 65 
A1BME C25 H251 SING N N 66 
A1BME C25 H253 SING N N 67 
A1BME C25 H252 SING N N 68 
# 
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 
A1BME SMILES           ACDLabs              14.52   "FC(F)(F)c1cccc(c1C)C(C)NC1=NC=2CCNCC=2C2=CC(=O)N(C=C12)C1CCOCC1"                                                                                                                                 
A1BME InChI            InChI                1.06    "InChI=1S/C26H29F3N4O2/c1-15-18(4-3-5-22(15)26(27,28)29)16(2)31-25-21-14-33(17-7-10-35-11-8-17)24(34)12-19(21)20-13-30-9-6-23(20)32-25/h3-5,12,14,16-17,30H,6-11,13H2,1-2H3,(H,31,32)/t16-/m1/s1" 
A1BME InChIKey         InChI                1.06    ALSMRGTYWDRDTI-MRXNPFEDSA-N                                                                                                                                                                       
A1BME SMILES_CANONICAL CACTVS               3.385   "C[C@@H](NC1=NC2=C(CNCC2)C3=CC(=O)N(C=C13)C4CCOCC4)c5cccc(c5C)C(F)(F)F"                                                                                                                           
A1BME SMILES           CACTVS               3.385   "C[CH](NC1=NC2=C(CNCC2)C3=CC(=O)N(C=C13)C4CCOCC4)c5cccc(c5C)C(F)(F)F"                                                                                                                             
A1BME SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1c(cccc1C(F)(F)F)[C@@H](C)NC2=NC3=C(CNCC3)C4=CC(=O)N(C=C42)C5CCOCC5"                                                                                                                           
A1BME SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1c(cccc1C(F)(F)F)C(C)NC2=NC3=C(CNCC3)C4=CC(=O)N(C=C42)C5CCOCC5"                                                                                                                                
# 
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 
A1BME "SYSTEMATIC NAME" ACDLabs              14.52   "6-({(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl}amino)-8-(oxan-4-yl)-1,3,4,8-tetrahydropyrido[3,4-c][1,6]naphthyridin-9(2H)-one" 
A1BME "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "6-[[(1~{R})-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-8-(oxan-4-yl)-1,2,3,4-tetrahydropyrido[4,3-c][2,7]naphthyridin-9-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 
A1BME "Create component" 2024-12-19 RCSB 
A1BME "Initial release"  2025-04-02 RCSB 
# 
