data_A1BQW
# 
_chem_comp.id                                    A1BQW 
_chem_comp.name                                  "2-amino-3-methyl-N-[(1R)-1-(pyrimidin-2-yl)ethyl]-N-{[5-(trifluoromethyl)pyridin-2-yl]methyl}quinoline-6-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H21 F3 N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-13 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                        466.458 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BQW 
_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        9MRE 
_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 
A1BQW C01 C1  C 0 1 Y N N N N N -25.991 -50.608 -12.099 4.093  0.119  -0.739 C01 A1BQW 1  
A1BQW C02 C2  C 0 1 Y N N N N N -25.206 -51.414 -11.292 3.952  -1.044 0.004  C02 A1BQW 2  
A1BQW C03 C3  C 0 1 Y N N N N N -25.826 -52.153 -10.294 3.224  -1.009 1.177  C03 A1BQW 3  
A1BQW C05 C4  C 0 1 Y N N N N N -27.892 -51.327 -10.880 2.780  1.236  0.913  C05 A1BQW 4  
A1BQW C06 C5  C 0 1 N N N N N N -29.396 -51.306 -10.637 2.125  2.490  1.432  C06 A1BQW 5  
A1BQW C08 C6  C 0 1 N N N N N N -30.407 -49.163 -11.549 -0.234 1.976  1.763  C08 A1BQW 6  
A1BQW C10 C7  C 0 1 Y N N N N N -31.021 -47.797 -11.231 -1.337 1.219  1.137  C10 A1BQW 7  
A1BQW C11 C8  C 0 1 Y N N N N N -30.239 -46.691 -10.881 -1.644 -0.054 1.591  C11 A1BQW 8  
A1BQW C12 C9  C 0 1 Y N N N N N -30.868 -45.449 -10.559 -2.691 -0.765 0.992  C12 A1BQW 9  
A1BQW C13 C10 C 0 1 Y N N N N N -30.090 -44.305 -10.214 -3.035 -2.063 1.428  C13 A1BQW 10 
A1BQW C14 C11 C 0 1 Y N N N N N -30.766 -43.125 -9.910  -4.064 -2.701 0.805  C14 A1BQW 11 
A1BQW C15 C12 C 0 1 N N N N N N -29.991 -41.870 -9.526  -4.465 -4.088 1.238  C15 A1BQW 12 
A1BQW C16 C13 C 0 1 Y N N N N N -32.159 -43.105 -9.967  -4.750 -2.065 -0.240 C16 A1BQW 13 
A1BQW C19 C14 C 0 1 Y N N N N N -32.222 -45.349 -10.597 -3.423 -0.176 -0.069 C19 A1BQW 14 
A1BQW C20 C15 C 0 1 Y N N N N N -33.020 -46.482 -10.950 -3.086 1.117  -0.509 C20 A1BQW 15 
A1BQW C21 C16 C 0 1 Y N N N N N -32.410 -47.690 -11.260 -2.072 1.796  0.087  C21 A1BQW 16 
A1BQW C22 C17 C 0 1 N N R N N N -30.092 -49.509 -9.060  0.374  3.162  -0.277 C22 A1BQW 17 
A1BQW C23 C18 C 0 1 N N N N N N -28.728 -49.381 -8.376  -0.569 4.338  -0.015 C23 A1BQW 18 
A1BQW C24 C19 C 0 1 Y N N N N N -30.978 -50.495 -8.298  -0.311 2.157  -1.168 C24 A1BQW 19 
A1BQW C26 C20 C 0 1 Y N N N N N -31.263 -51.920 -6.511  -1.308 1.674  -3.179 C26 A1BQW 20 
A1BQW C27 C21 C 0 1 Y N N N N N -32.539 -52.204 -6.964  -1.525 0.374  -2.748 C27 A1BQW 21 
A1BQW C28 C22 C 0 1 Y N N N N N -32.988 -51.590 -8.122  -1.092 0.020  -1.480 C28 A1BQW 22 
A1BQW C30 C23 C 0 1 Y N N N N N -27.359 -50.558 -11.898 3.494  1.278  -0.270 C30 A1BQW 23 
A1BQW C31 C24 C 0 1 N N N N N N -23.695 -51.484 -11.508 4.585  -2.329 -0.464 C31 A1BQW 24 
A1BQW F32 F1  F 0 1 N N N N N N -23.082 -50.420 -10.923 3.816  -3.414 -0.027 F32 A1BQW 25 
A1BQW F33 F2  F 0 1 N N N N N N -23.448 -51.468 -12.851 4.649  -2.336 -1.862 F33 A1BQW 26 
A1BQW F34 F3  F 0 1 N N N N N N -23.203 -52.638 -10.973 5.877  -2.432 0.063  F34 A1BQW 27 
A1BQW N04 N1  N 0 1 Y N N N N N -27.133 -52.093 -10.115 2.667  0.112  1.593  N04 A1BQW 28 
A1BQW N07 N2  N 0 1 N N N N N N -29.952 -49.984 -10.425 0.727  2.527  0.995  N07 A1BQW 29 
A1BQW N17 N3  N 0 1 N N N N N N -32.878 -41.888 -9.652  -5.795 -2.726 -0.864 N17 A1BQW 30 
A1BQW N18 N4  N 0 1 Y N N N N N -32.855 -44.177 -10.306 -4.424 -0.853 -0.642 N18 A1BQW 31 
A1BQW N25 N5  N 0 1 Y N N N N N -30.523 -51.068 -7.200  -0.704 2.529  -2.369 N25 A1BQW 32 
A1BQW N29 N6  N 0 1 Y N N N N N -32.191 -50.746 -8.754  -0.495 0.929  -0.726 N29 A1BQW 33 
A1BQW O09 O1  O 0 1 N N N N N N -30.321 -49.567 -12.663 -0.193 2.103  2.971  O09 A1BQW 34 
A1BQW H1  H1  H 0 1 N N N N N N -25.537 -50.020 -12.883 4.661  0.122  -1.658 H1  A1BQW 35 
A1BQW H2  H2  H 0 1 N N N N N N -25.230 -52.787 -9.654  3.109  -1.911 1.761  H2  A1BQW 36 
A1BQW H3  H3  H 0 1 N N N N N N -29.892 -51.751 -11.512 2.165  2.497  2.521  H3  A1BQW 37 
A1BQW H4  H4  H 0 1 N N N N N N -29.609 -51.915 -9.746  2.650  3.362  1.043  H4  A1BQW 38 
A1BQW H5  H5  H 0 1 N N N N N N -29.163 -46.776 -10.854 -1.081 -0.495 2.400  H5  A1BQW 39 
A1BQW H6  H6  H 0 1 N N N N N N -29.011 -44.352 -10.189 -2.495 -2.537 2.234  H6  A1BQW 40 
A1BQW H7  H7  H 0 1 N N N N N N -29.762 -41.289 -10.431 -5.221 -4.020 2.020  H7  A1BQW 41 
A1BQW H8  H8  H 0 1 N N N N N N -30.598 -41.259 -8.842  -4.872 -4.631 0.385  H8  A1BQW 42 
A1BQW H9  H9  H 0 1 N N N N N N -29.053 -42.156 -9.027  -3.592 -4.615 1.622  H9  A1BQW 43 
A1BQW H10 H10 H 0 1 N N N N N N -34.096 -46.398 -10.975 -3.639 1.574  -1.317 H10 A1BQW 44 
A1BQW H11 H11 H 0 1 N N N N N N -33.012 -48.547 -11.524 -1.824 2.790  -0.254 H11 A1BQW 45 
A1BQW H12 H12 H 0 1 N N N N N N -30.580 -48.523 -9.059  1.278  3.524  -0.766 H12 A1BQW 46 
A1BQW H13 H13 H 0 1 N N N N N N -28.866 -49.020 -7.346  -1.027 4.225  0.967  H13 A1BQW 47 
A1BQW H14 H14 H 0 1 N N N N N N -28.234 -50.364 -8.357  -0.006 5.270  -0.049 H14 A1BQW 48 
A1BQW H15 H15 H 0 1 N N N N N N -28.104 -48.667 -8.934  -1.348 4.356  -0.778 H15 A1BQW 49 
A1BQW H16 H16 H 0 1 N N N N N N -30.880 -52.384 -5.614  -1.628 1.984  -4.163 H16 A1BQW 50 
A1BQW H17 H17 H 0 1 N N N N N N -33.174 -52.892 -6.425  -2.015 -0.346 -3.386 H17 A1BQW 51 
A1BQW H18 H18 H 0 1 N N N N N N -33.977 -51.798 -8.503  -1.244 -0.983 -1.110 H18 A1BQW 52 
A1BQW H19 H19 H 0 1 N N N N N N -27.991 -49.938 -12.517 3.584  2.201  -0.822 H19 A1BQW 53 
A1BQW H20 H20 H 0 1 N N N N N N -33.861 -42.048 -9.743  -6.045 -3.618 -0.577 H20 A1BQW 54 
A1BQW H21 H21 H 0 1 N N N N N N -32.671 -41.612 -8.713  -6.278 -2.296 -1.588 H21 A1BQW 55 
# 
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 
A1BQW F33 C31 SING N N 1  
A1BQW O09 C08 DOUB N N 2  
A1BQW C01 C30 DOUB Y N 3  
A1BQW C01 C02 SING Y N 4  
A1BQW C30 C05 SING Y N 5  
A1BQW C08 C10 SING N N 6  
A1BQW C08 N07 SING N N 7  
A1BQW C31 C02 SING N N 8  
A1BQW C31 F34 SING N N 9  
A1BQW C31 F32 SING N N 10 
A1BQW C02 C03 DOUB Y N 11 
A1BQW C21 C10 DOUB Y N 12 
A1BQW C21 C20 SING Y N 13 
A1BQW C10 C11 SING Y N 14 
A1BQW C20 C19 DOUB Y N 15 
A1BQW C11 C12 DOUB Y N 16 
A1BQW C05 C06 SING N N 17 
A1BQW C05 N04 DOUB Y N 18 
A1BQW C06 N07 SING N N 19 
A1BQW C19 C12 SING Y N 20 
A1BQW C19 N18 SING Y N 21 
A1BQW C12 C13 SING Y N 22 
A1BQW N07 C22 SING N N 23 
A1BQW N18 C16 DOUB Y N 24 
A1BQW C03 N04 SING Y N 25 
A1BQW C13 C14 DOUB Y N 26 
A1BQW C16 C14 SING Y N 27 
A1BQW C16 N17 SING N N 28 
A1BQW C14 C15 SING N N 29 
A1BQW C22 C23 SING N N 30 
A1BQW C22 C24 SING N N 31 
A1BQW N29 C24 DOUB Y N 32 
A1BQW N29 C28 SING Y N 33 
A1BQW C24 N25 SING Y N 34 
A1BQW C28 C27 DOUB Y N 35 
A1BQW N25 C26 DOUB Y N 36 
A1BQW C27 C26 SING Y N 37 
A1BQW C01 H1  SING N N 38 
A1BQW C03 H2  SING N N 39 
A1BQW C06 H3  SING N N 40 
A1BQW C06 H4  SING N N 41 
A1BQW C11 H5  SING N N 42 
A1BQW C13 H6  SING N N 43 
A1BQW C15 H7  SING N N 44 
A1BQW C15 H8  SING N N 45 
A1BQW C15 H9  SING N N 46 
A1BQW C20 H10 SING N N 47 
A1BQW C21 H11 SING N N 48 
A1BQW C22 H12 SING N N 49 
A1BQW C23 H13 SING N N 50 
A1BQW C23 H14 SING N N 51 
A1BQW C23 H15 SING N N 52 
A1BQW C26 H16 SING N N 53 
A1BQW C27 H17 SING N N 54 
A1BQW C28 H18 SING N N 55 
A1BQW C30 H19 SING N N 56 
A1BQW N17 H20 SING N N 57 
A1BQW N17 H21 SING N N 58 
# 
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 
A1BQW SMILES           ACDLabs              14.52   "Cc1cc2cc(ccc2nc1N)C(=O)N(Cc1ccc(cn1)C(F)(F)F)C(C)c1ncccn1"                                                                                                                 
A1BQW InChI            InChI                1.06    "InChI=1S/C24H21F3N6O/c1-14-10-17-11-16(4-7-20(17)32-21(14)28)23(34)33(15(2)22-29-8-3-9-30-22)13-19-6-5-18(12-31-19)24(25,26)27/h3-12,15H,13H2,1-2H3,(H2,28,32)/t15-/m1/s1" 
A1BQW InChIKey         InChI                1.06    QRZCNKOBDDQUAP-OAHLLOKOSA-N                                                                                                                                                 
A1BQW SMILES_CANONICAL CACTVS               3.385   "C[C@@H](N(Cc1ccc(cn1)C(F)(F)F)C(=O)c2ccc3nc(N)c(C)cc3c2)c4ncccn4"                                                                                                          
A1BQW SMILES           CACTVS               3.385   "C[CH](N(Cc1ccc(cn1)C(F)(F)F)C(=O)c2ccc3nc(N)c(C)cc3c2)c4ncccn4"                                                                                                            
A1BQW SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cc2cc(ccc2nc1N)C(=O)N(Cc3ccc(cn3)C(F)(F)F)[C@H](C)c4ncccn4"                                                                                                             
A1BQW SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cc2cc(ccc2nc1N)C(=O)N(Cc3ccc(cn3)C(F)(F)F)C(C)c4ncccn4"                                                                                                                 
# 
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 
A1BQW "SYSTEMATIC NAME" ACDLabs              14.52   "2-amino-3-methyl-N-[(1R)-1-(pyrimidin-2-yl)ethyl]-N-{[5-(trifluoromethyl)pyridin-2-yl]methyl}quinoline-6-carboxamide"         
A1BQW "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-azanyl-3-methyl-~{N}-[(1~{R})-1-pyrimidin-2-ylethyl]-~{N}-[[5-(trifluoromethyl)pyridin-2-yl]methyl]quinoline-6-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BQW "Create component" 2025-01-13 RCSB 
A1BQW "Initial release"  2025-03-26 RCSB 
# 
