data_A1B6Y
# 
_chem_comp.id                                    A1B6Y 
_chem_comp.name                                  "2-amino-3-methyl-N-(2-methylpropyl)-N-{[5-(trifluoromethyl)pyridin-2-yl]methyl}quinoline-6-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H23 F3 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-25 
_chem_comp.pdbx_modified_date                    2025-05-02 
_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                        416.439 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B6Y 
_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        9NWY 
_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 
A1B6Y C01 C1  C 0 1 Y N N N N N -31.198 -47.892 -11.042 1.498  -0.248 -1.171 C01 A1B6Y 1  
A1B6Y C02 C2  C 0 1 N N N N N N -30.588 -49.270 -11.322 0.281  0.469  -1.601 C02 A1B6Y 2  
A1B6Y C05 C3  C 0 1 N N N N N N -30.435 -49.723 -8.848  0.340  1.717  0.491  C05 A1B6Y 3  
A1B6Y C06 C4  C 0 1 N N N N N N -29.112 -49.609 -8.086  1.115  3.025  0.314  C06 A1B6Y 4  
A1B6Y C07 C5  C 0 1 N N N N N N -28.244 -48.486 -8.635  0.132  4.173  0.079  C07 A1B6Y 5  
A1B6Y C08 C6  C 0 1 N N N N N N -29.347 -49.450 -6.582  1.936  3.306  1.574  C08 A1B6Y 6  
A1B6Y C09 C7  C 0 1 N N N N N N -29.667 -51.468 -10.496 -1.589 1.962  -1.140 C09 A1B6Y 7  
A1B6Y C10 C8  C 0 1 Y N N N N N -28.144 -51.496 -10.673 -2.714 1.110  -0.613 C10 A1B6Y 8  
A1B6Y C11 C9  C 0 1 Y N N N N N -27.499 -50.516 -11.413 -3.294 1.419  0.603  C11 A1B6Y 9  
A1B6Y C12 C10 C 0 1 Y N N N N N -26.120 -50.555 -11.567 -4.329 0.629  1.078  C12 A1B6Y 10 
A1B6Y C13 C11 C 0 1 Y N N N N N -25.442 -51.602 -10.960 -4.744 -0.448 0.309  C13 A1B6Y 11 
A1B6Y C14 C12 C 0 1 Y N N N N N -26.144 -52.551 -10.235 -4.116 -0.696 -0.897 C14 A1B6Y 12 
A1B6Y C16 C13 C 0 1 N N N N N N -23.923 -51.713 -11.089 -5.864 -1.337 0.783  C16 A1B6Y 13 
A1B6Y C20 C14 C 0 1 Y N N N N N -30.401 -46.757 -10.899 2.543  0.455  -0.588 C20 A1B6Y 14 
A1B6Y C21 C15 C 0 1 Y N N N N N -31.012 -45.489 -10.640 3.691  -0.233 -0.178 C21 A1B6Y 15 
A1B6Y C22 C16 C 0 1 Y N N N N N -30.205 -44.318 -10.491 4.774  0.446  0.419  C22 A1B6Y 16 
A1B6Y C23 C17 C 0 1 Y N N N N N -30.859 -43.111 -10.237 5.863  -0.280 0.796  C23 A1B6Y 17 
A1B6Y C24 C18 C 0 1 Y N N N N N -32.251 -43.087 -10.140 5.884  -1.666 0.585  C24 A1B6Y 18 
A1B6Y C27 C19 C 0 1 N N N N N N -30.063 -41.818 -10.065 7.043  0.405  1.436  C27 A1B6Y 19 
A1B6Y C28 C20 C 0 1 Y N N N N N -32.368 -45.395 -10.534 3.773  -1.636 -0.363 C28 A1B6Y 20 
A1B6Y C29 C21 C 0 1 Y N N N N N -33.183 -46.559 -10.682 2.697  -2.320 -0.958 C29 A1B6Y 21 
A1B6Y C30 C22 C 0 1 Y N N N N N -32.588 -47.790 -10.934 1.591  -1.639 -1.351 C30 A1B6Y 22 
A1B6Y F17 F1  F 0 1 N N N N N N -23.589 -51.860 -12.402 -5.672 -2.633 0.291  F17 A1B6Y 23 
A1B6Y F18 F2  F 0 1 N N N N N N -23.492 -52.803 -10.388 -5.877 -1.367 2.182  F18 A1B6Y 24 
A1B6Y F19 F3  F 0 1 N N N N N N -23.335 -50.583 -10.600 -7.085 -0.838 0.317  F19 A1B6Y 25 
A1B6Y N04 N1  N 0 1 N N N N N N -30.220 -50.152 -10.219 -0.305 1.357  -0.774 N04 A1B6Y 26 
A1B6Y N15 N2  N 0 1 Y N N N N N -27.460 -52.478 -10.111 -3.138 0.081  -1.320 N15 A1B6Y 27 
A1B6Y N25 N3  N 0 1 N N N N N N -32.932 -41.830 -9.877  6.998  -2.392 0.974  N25 A1B6Y 28 
A1B6Y N26 N4  N 0 1 Y N N N N N -32.965 -44.193 -10.286 4.870  -2.295 0.027  N26 A1B6Y 29 
A1B6Y O03 O1  O 0 1 N N N N N N -30.427 -49.625 -12.441 -0.192 0.258  -2.701 O03 A1B6Y 30 
A1B6Y H1  H1  H 0 1 N N N N N N -30.931 -48.741 -8.854  1.028  0.925  0.787  H1  A1B6Y 31 
A1B6Y H2  H2  H 0 1 N N N N N N -31.079 -50.456 -8.340  -0.419 1.847  1.262  H2  A1B6Y 32 
A1B6Y H3  H3  H 0 1 N N N N N N -28.565 -50.552 -8.235  1.783  2.938  -0.543 H3  A1B6Y 33 
A1B6Y H4  H4  H 0 1 N N N N N N -27.305 -48.435 -8.064  0.684  5.104  -0.047 H4  A1B6Y 34 
A1B6Y H5  H5  H 0 1 N N N N N N -28.019 -48.681 -9.694  -0.453 3.973  -0.819 H5  A1B6Y 35 
A1B6Y H6  H6  H 0 1 N N N N N N -28.781 -47.530 -8.544  -0.536 4.260  0.936  H6  A1B6Y 36 
A1B6Y H7  H7  H 0 1 N N N N N N -28.379 -49.371 -6.065  2.637  2.488  1.741  H7  A1B6Y 37 
A1B6Y H8  H8  H 0 1 N N N N N N -29.936 -48.540 -6.397  2.488  4.237  1.447  H8  A1B6Y 38 
A1B6Y H9  H9  H 0 1 N N N N N N -29.895 -50.325 -6.202  1.268  3.393  2.431  H9  A1B6Y 39 
A1B6Y H10 H10 H 0 1 N N N N N N -30.127 -51.846 -11.421 -1.662 2.031  -2.225 H10 A1B6Y 40 
A1B6Y H11 H11 H 0 1 N N N N N N -29.927 -52.133 -9.659  -1.656 2.961  -0.707 H11 A1B6Y 41 
A1B6Y H12 H12 H 0 1 N N N N N N -28.070 -49.722 -11.870 -2.945 2.266  1.176  H12 A1B6Y 42 
A1B6Y H13 H13 H 0 1 N N N N N N -25.596 -49.801 -12.136 -4.800 0.846  2.025  H13 A1B6Y 43 
A1B6Y H14 H14 H 0 1 N N N N N N -25.610 -53.363 -9.764  -4.434 -1.532 -1.502 H14 A1B6Y 44 
A1B6Y H15 H15 H 0 1 N N N N N N -29.327 -46.834 -10.983 2.471  1.524  -0.451 H15 A1B6Y 45 
A1B6Y H16 H16 H 0 1 N N N N N N -29.129 -44.366 -10.572 4.741  1.515  0.573  H16 A1B6Y 46 
A1B6Y H17 H17 H 0 1 N N N N N N -29.940 -41.330 -11.043 6.909  0.424  2.518  H17 A1B6Y 47 
A1B6Y H18 H18 H 0 1 N N N N N N -30.602 -41.143 -9.384  7.955  -0.139 1.193  H18 A1B6Y 48 
A1B6Y H19 H19 H 0 1 N N N N N N -29.074 -42.050 -9.644  7.117  1.426  1.062  H19 A1B6Y 49 
A1B6Y H20 H20 H 0 1 N N N N N N -34.257 -46.483 -10.598 2.752  -3.389 -1.103 H20 A1B6Y 50 
A1B6Y H21 H21 H 0 1 N N N N N N -33.202 -48.671 -11.047 0.770  -2.173 -1.806 H21 A1B6Y 51 
A1B6Y H22 H22 H 0 1 N N N N N N -33.919 -41.986 -9.840  7.752  -1.941 1.386  H22 A1B6Y 52 
A1B6Y H23 H23 H 0 1 N N N N N N -32.620 -41.459 -9.002  7.025  -3.352 0.833  H23 A1B6Y 53 
# 
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 
A1B6Y O03 C02 DOUB N N 1  
A1B6Y F17 C16 SING N N 2  
A1B6Y C12 C11 DOUB Y N 3  
A1B6Y C12 C13 SING Y N 4  
A1B6Y C11 C10 SING Y N 5  
A1B6Y C02 C01 SING N N 6  
A1B6Y C02 N04 SING N N 7  
A1B6Y C16 C13 SING N N 8  
A1B6Y C16 F19 SING N N 9  
A1B6Y C16 F18 SING N N 10 
A1B6Y C01 C30 DOUB Y N 11 
A1B6Y C01 C20 SING Y N 12 
A1B6Y C13 C14 DOUB Y N 13 
A1B6Y C30 C29 SING Y N 14 
A1B6Y C20 C21 DOUB Y N 15 
A1B6Y C29 C28 DOUB Y N 16 
A1B6Y C10 C09 SING N N 17 
A1B6Y C10 N15 DOUB Y N 18 
A1B6Y C21 C28 SING Y N 19 
A1B6Y C21 C22 SING Y N 20 
A1B6Y C28 N26 SING Y N 21 
A1B6Y C09 N04 SING N N 22 
A1B6Y C22 C23 DOUB Y N 23 
A1B6Y N26 C24 DOUB Y N 24 
A1B6Y C23 C24 SING Y N 25 
A1B6Y C23 C27 SING N N 26 
A1B6Y C14 N15 SING Y N 27 
A1B6Y N04 C05 SING N N 28 
A1B6Y C24 N25 SING N N 29 
A1B6Y C05 C06 SING N N 30 
A1B6Y C07 C06 SING N N 31 
A1B6Y C06 C08 SING N N 32 
A1B6Y C05 H1  SING N N 33 
A1B6Y C05 H2  SING N N 34 
A1B6Y C06 H3  SING N N 35 
A1B6Y C07 H4  SING N N 36 
A1B6Y C07 H5  SING N N 37 
A1B6Y C07 H6  SING N N 38 
A1B6Y C08 H7  SING N N 39 
A1B6Y C08 H8  SING N N 40 
A1B6Y C08 H9  SING N N 41 
A1B6Y C09 H10 SING N N 42 
A1B6Y C09 H11 SING N N 43 
A1B6Y C11 H12 SING N N 44 
A1B6Y C12 H13 SING N N 45 
A1B6Y C14 H14 SING N N 46 
A1B6Y C20 H15 SING N N 47 
A1B6Y C22 H16 SING N N 48 
A1B6Y C27 H17 SING N N 49 
A1B6Y C27 H18 SING N N 50 
A1B6Y C27 H19 SING N N 51 
A1B6Y C29 H20 SING N N 52 
A1B6Y C30 H21 SING N N 53 
A1B6Y N25 H22 SING N N 54 
A1B6Y N25 H23 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 
A1B6Y SMILES           ACDLabs              14.52   "Cc1cc2cc(ccc2nc1N)C(=O)N(CC(C)C)Cc1ccc(cn1)C(F)(F)F"                                                                                                
A1B6Y InChI            InChI                1.06    "InChI=1S/C22H23F3N4O/c1-13(2)11-29(12-18-6-5-17(10-27-18)22(23,24)25)21(30)15-4-7-19-16(9-15)8-14(3)20(26)28-19/h4-10,13H,11-12H2,1-3H3,(H2,26,28)" 
A1B6Y InChIKey         InChI                1.06    CSGBHAZUAYOHGC-UHFFFAOYSA-N                                                                                                                          
A1B6Y SMILES_CANONICAL CACTVS               3.385   "CC(C)CN(Cc1ccc(cn1)C(F)(F)F)C(=O)c2ccc3nc(N)c(C)cc3c2"                                                                                              
A1B6Y SMILES           CACTVS               3.385   "CC(C)CN(Cc1ccc(cn1)C(F)(F)F)C(=O)c2ccc3nc(N)c(C)cc3c2"                                                                                              
A1B6Y SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cc2cc(ccc2nc1N)C(=O)N(Cc3ccc(cn3)C(F)(F)F)CC(C)C"                                                                                                
A1B6Y SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cc2cc(ccc2nc1N)C(=O)N(Cc3ccc(cn3)C(F)(F)F)CC(C)C"                                                                                                
# 
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 
A1B6Y "SYSTEMATIC NAME" ACDLabs              14.52   "2-amino-3-methyl-N-(2-methylpropyl)-N-{[5-(trifluoromethyl)pyridin-2-yl]methyl}quinoline-6-carboxamide"        
A1B6Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-azanyl-3-methyl-~{N}-(2-methylpropyl)-~{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 
A1B6Y "Create component" 2025-03-25 RCSB 
A1B6Y "Initial release"  2025-05-07 RCSB 
# 
