data_A1AB1
# 
_chem_comp.id                                    A1AB1 
_chem_comp.name                                  "N-(3,5-difluoro-4-{[6-(2-hydroxyethoxy)-7-methoxyquinolin-4-yl]oxy}phenyl)-4-methoxypyridine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H21 F2 N3 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-05 
_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                        497.448 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AB1 
_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        8VI1 
_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 
A1AB1 C4  C1  C 0 1 Y N N N N N 8.348  -4.217  20.969 1.887  -1.304 -1.494 C4  A1AB1 1  
A1AB1 C5  C2  C 0 1 Y N N N N N 7.325  -4.283  21.917 2.714  -1.014 -0.417 C5  A1AB1 2  
A1AB1 C6  C3  C 0 1 Y N N N N N 7.046  -5.499  22.540 2.165  -0.592 0.787  C6  A1AB1 3  
A1AB1 C8  C4  C 0 1 Y N N N N N 10.563 -8.058  21.727 -1.938 0.576  -0.346 C8  A1AB1 4  
A1AB1 C10 C5  C 0 1 Y N N N N N 12.404 -9.595  22.228 -3.865 2.052  -0.560 C10 A1AB1 5  
A1AB1 C13 C6  C 0 1 Y N N N N N 10.955 -7.344  22.858 -1.157 1.637  -0.772 C13 A1AB1 6  
A1AB1 C15 C7  C 0 1 Y N N N N N 11.739 -11.138 19.997 -5.528 -0.012 0.287  C15 A1AB1 7  
A1AB1 C17 C8  C 0 1 Y N N N N N 13.148 -10.746 21.910 -5.250 2.261  -0.456 C17 A1AB1 8  
A1AB1 C20 C9  C 0 1 Y N N N N N 5.204  -1.142  21.815 6.380  -0.365 -0.119 C20 A1AB1 9  
A1AB1 C21 C10 C 0 1 Y N N N N N 4.862  -0.923  23.174 7.249  0.523  0.542  C21 A1AB1 10 
A1AB1 C22 C11 C 0 1 Y N N N N N 4.083  0.196   23.488 8.615  0.405  0.301  C22 A1AB1 11 
A1AB1 C1  C12 C 0 1 Y N N N N N 7.770  -6.637  22.219 0.794  -0.461 0.913  C1  A1AB1 12 
A1AB1 C2  C13 C 0 1 Y N N N N N 8.784  -6.567  21.270 -0.033 -0.751 -0.164 C2  A1AB1 13 
A1AB1 C3  C14 C 0 1 Y N N N N N 9.070  -5.357  20.648 0.517  -1.168 -1.370 C3  A1AB1 14 
A1AB1 O7  O1  O 0 1 N N N N N N 9.505  -7.678  20.953 -1.382 -0.623 -0.040 O7  A1AB1 15 
A1AB1 C9  C15 C 0 1 Y N N N N N 11.310 -9.223  21.400 -3.331 0.781  -0.235 C9  A1AB1 16 
A1AB1 N11 N1  N 0 1 Y N N N N N 12.721 -8.854  23.299 -3.052 3.030  -0.976 N11 A1AB1 17 
A1AB1 C12 C16 C 0 1 Y N N N N N 12.038 -7.776  23.614 -1.755 2.852  -1.078 C12 A1AB1 18 
A1AB1 C14 C17 C 0 1 Y N N N N N 10.997 -10.018 20.280 -4.187 -0.247 0.191  C14 A1AB1 19 
A1AB1 C16 C18 C 0 1 Y N N N N N 12.825 -11.500 20.817 -6.059 1.245  -0.035 C16 A1AB1 20 
A1AB1 N18 N2  N 0 1 N N N N N N 6.566  -3.156  22.281 4.102  -1.147 -0.544 N18 A1AB1 21 
A1AB1 C19 C19 C 0 1 N N N N N N 6.014  -2.307  21.378 4.923  -0.290 0.096  C19 A1AB1 22 
A1AB1 C23 C20 C 0 1 Y N N N N N 3.673  1.045   22.479 9.065  -0.567 -0.567 C23 A1AB1 23 
A1AB1 N24 N3  N 0 1 Y N N N N N 4.002  0.815   21.219 8.224  -1.386 -1.172 N24 A1AB1 24 
A1AB1 C25 C21 C 0 1 Y N N N N N 4.735  -0.222  20.864 6.923  -1.315 -0.985 C25 A1AB1 25 
A1AB1 F26 F1  F 0 1 N N N N N N 7.491  -7.811  22.828 0.259  -0.051 2.084  F26 A1AB1 26 
A1AB1 F27 F2  F 0 1 N N N N N N 10.057 -5.295  19.728 -0.288 -1.450 -2.417 F27 A1AB1 27 
A1AB1 O28 O2  O 0 1 N N N N N N 11.436 -11.903 18.911 -6.357 -1.008 0.700  O28 A1AB1 28 
A1AB1 C29 C22 C 0 1 N N N N N N 10.074 -12.293 18.706 -5.755 -2.266 1.012  C29 A1AB1 29 
A1AB1 C30 C23 C 0 1 N N N N N N 10.034 -13.496 17.764 -6.838 -3.253 1.454  C30 A1AB1 30 
A1AB1 O31 O3  O 0 1 N N N N N N 10.820 -14.558 18.310 -7.717 -3.516 0.359  O31 A1AB1 31 
A1AB1 O32 O4  O 0 1 N N N N N N 13.558 -12.615 20.541 -7.398 1.454  0.069  O32 A1AB1 32 
A1AB1 C33 C24 C 0 1 N N N N N N 14.680 -12.515 19.656 -7.880 2.755  -0.273 C33 A1AB1 33 
A1AB1 O34 O5  O 0 1 N N N N N N 6.162  -2.502  20.185 4.462  0.546  0.849  O34 A1AB1 34 
A1AB1 O35 O6  O 0 1 N N N N N N 5.276  -1.774  24.152 6.769  1.466  1.388  O35 A1AB1 35 
A1AB1 C36 C25 C 0 1 N N N N N N 5.899  -1.232  25.322 7.726  2.323  2.014  C36 A1AB1 36 
A1AB1 H1  H1  H 0 1 N N N N N N 8.577  -3.279  20.486 2.315  -1.632 -2.430 H1  A1AB1 37 
A1AB1 H2  H2  H 0 1 N N N N N N 6.260  -5.555  23.278 2.808  -0.366 1.625  H2  A1AB1 38 
A1AB1 H3  H3  H 0 1 N N N N N N 10.416 -6.454  23.147 -0.088 1.520  -0.865 H3  A1AB1 39 
A1AB1 H4  H4  H 0 1 N N N N N N 13.980 -11.036 22.534 -5.674 3.220  -0.712 H4  A1AB1 40 
A1AB1 H5  H5  H 0 1 N N N N N N 3.804  0.394   24.512 9.314  1.069  0.789  H5  A1AB1 41 
A1AB1 H6  H6  H 0 1 N N N N N N 12.327 -7.209  24.487 -1.137 3.673  -1.409 H6  A1AB1 42 
A1AB1 H7  H7  H 0 1 N N N N N N 10.170 -9.745  19.641 -3.786 -1.218 0.441  H7  A1AB1 43 
A1AB1 H8  H8  H 0 1 N N N N N N 6.426  -2.971  23.254 4.473  -1.855 -1.092 H8  A1AB1 44 
A1AB1 H9  H9  H 0 1 N N N N N N 3.074  1.910   22.723 10.125 -0.660 -0.756 H9  A1AB1 45 
A1AB1 H10 H10 H 0 1 N N N N N N 4.979  -0.366  19.822 6.270  -2.004 -1.500 H10 A1AB1 46 
A1AB1 H11 H11 H 0 1 N N N N N N 9.515  -11.457 18.260 -5.247 -2.654 0.130  H11 A1AB1 47 
A1AB1 H12 H12 H 0 1 N N N N N N 9.620  -12.565 19.670 -5.034 -2.133 1.819  H12 A1AB1 48 
A1AB1 H13 H13 H 0 1 N N N N N N 10.440 -13.207 16.783 -6.371 -4.183 1.777  H13 A1AB1 49 
A1AB1 H14 H14 H 0 1 N N N N N N 8.994  -13.834 17.645 -7.405 -2.825 2.280  H14 A1AB1 50 
A1AB1 H15 H15 H 0 1 N N N N N N 10.794 -15.305 17.724 -8.430 -4.136 0.567  H15 A1AB1 51 
A1AB1 H16 H16 H 0 1 N N N N N N 15.151 -13.503 19.548 -8.962 2.786  -0.146 H16 A1AB1 52 
A1AB1 H17 H17 H 0 1 N N N N N N 14.340 -12.161 18.671 -7.417 3.497  0.378  H17 A1AB1 53 
A1AB1 H18 H18 H 0 1 N N N N N N 15.410 -11.804 20.069 -7.629 2.975  -1.310 H18 A1AB1 54 
A1AB1 H19 H19 H 0 1 N N N N N N 6.170  -2.050  26.006 8.278  2.869  1.250  H19 A1AB1 55 
A1AB1 H20 H20 H 0 1 N N N N N N 6.806  -0.680  25.032 7.210  3.030  2.664  H20 A1AB1 56 
A1AB1 H21 H21 H 0 1 N N N N N N 5.200  -0.549  25.827 8.418  1.724  2.605  H21 A1AB1 57 
# 
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 
A1AB1 C30 O31 SING N N 1  
A1AB1 C30 C29 SING N N 2  
A1AB1 C29 O28 SING N N 3  
A1AB1 O28 C15 SING N N 4  
A1AB1 C33 O32 SING N N 5  
A1AB1 F27 C3  SING N N 6  
A1AB1 C15 C14 DOUB Y N 7  
A1AB1 C15 C16 SING Y N 8  
A1AB1 O34 C19 DOUB N N 9  
A1AB1 C14 C9  SING Y N 10 
A1AB1 O32 C16 SING N N 11 
A1AB1 C3  C4  DOUB Y N 12 
A1AB1 C3  C2  SING Y N 13 
A1AB1 C16 C17 DOUB Y N 14 
A1AB1 C25 N24 DOUB Y N 15 
A1AB1 C25 C20 SING Y N 16 
A1AB1 O7  C2  SING N N 17 
A1AB1 O7  C8  SING N N 18 
A1AB1 C4  C5  SING Y N 19 
A1AB1 N24 C23 SING Y N 20 
A1AB1 C2  C1  DOUB Y N 21 
A1AB1 C19 C20 SING N N 22 
A1AB1 C19 N18 SING N N 23 
A1AB1 C9  C8  DOUB Y N 24 
A1AB1 C9  C10 SING Y N 25 
A1AB1 C8  C13 SING Y N 26 
A1AB1 C20 C21 DOUB Y N 27 
A1AB1 C17 C10 SING Y N 28 
A1AB1 C5  N18 SING N N 29 
A1AB1 C5  C6  DOUB Y N 30 
A1AB1 C1  C6  SING Y N 31 
A1AB1 C1  F26 SING N N 32 
A1AB1 C10 N11 DOUB Y N 33 
A1AB1 C23 C22 DOUB Y N 34 
A1AB1 C13 C12 DOUB Y N 35 
A1AB1 C21 C22 SING Y N 36 
A1AB1 C21 O35 SING N N 37 
A1AB1 N11 C12 SING Y N 38 
A1AB1 O35 C36 SING N N 39 
A1AB1 C4  H1  SING N N 40 
A1AB1 C6  H2  SING N N 41 
A1AB1 C13 H3  SING N N 42 
A1AB1 C17 H4  SING N N 43 
A1AB1 C22 H5  SING N N 44 
A1AB1 C12 H6  SING N N 45 
A1AB1 C14 H7  SING N N 46 
A1AB1 N18 H8  SING N N 47 
A1AB1 C23 H9  SING N N 48 
A1AB1 C25 H10 SING N N 49 
A1AB1 C29 H11 SING N N 50 
A1AB1 C29 H12 SING N N 51 
A1AB1 C30 H13 SING N N 52 
A1AB1 C30 H14 SING N N 53 
A1AB1 O31 H15 SING N N 54 
A1AB1 C33 H16 SING N N 55 
A1AB1 C33 H17 SING N N 56 
A1AB1 C33 H18 SING N N 57 
A1AB1 C36 H19 SING N N 58 
A1AB1 C36 H20 SING N N 59 
A1AB1 C36 H21 SING N N 60 
# 
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 
A1AB1 SMILES           ACDLabs              12.01 "O=C(Nc1cc(F)c(Oc2ccnc3cc(OC)c(OCCO)cc32)c(F)c1)c1cnccc1OC"                                                                                                                 
A1AB1 InChI            InChI                1.06  "InChI=1S/C25H21F2N3O6/c1-33-20-3-5-28-13-16(20)25(32)30-14-9-17(26)24(18(27)10-14)36-21-4-6-29-19-12-22(34-2)23(11-15(19)21)35-8-7-31/h3-6,9-13,31H,7-8H2,1-2H3,(H,30,32)" 
A1AB1 InChIKey         InChI                1.06  RKCHWRYEFHSLOC-UHFFFAOYSA-N                                                                                                                                                 
A1AB1 SMILES_CANONICAL CACTVS               3.385 "COc1cc2nccc(Oc3c(F)cc(NC(=O)c4cnccc4OC)cc3F)c2cc1OCCO"                                                                                                                     
A1AB1 SMILES           CACTVS               3.385 "COc1cc2nccc(Oc3c(F)cc(NC(=O)c4cnccc4OC)cc3F)c2cc1OCCO"                                                                                                                     
A1AB1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccncc1C(=O)Nc2cc(c(c(c2)F)Oc3ccnc4c3cc(c(c4)OC)OCCO)F"                                                                                                                 
A1AB1 SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccncc1C(=O)Nc2cc(c(c(c2)F)Oc3ccnc4c3cc(c(c4)OC)OCCO)F"                                                                                                                 
# 
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 
A1AB1 "SYSTEMATIC NAME" ACDLabs              12.01 "N-(3,5-difluoro-4-{[6-(2-hydroxyethoxy)-7-methoxyquinolin-4-yl]oxy}phenyl)-4-methoxypyridine-3-carboxamide"             
A1AB1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[3,5-bis(fluoranyl)-4-[6-(2-hydroxyethyloxy)-7-methoxy-quinolin-4-yl]oxy-phenyl]-4-methoxy-pyridine-3-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 
A1AB1 "Create component" 2024-01-05 RCSB 
A1AB1 "Initial release"  2025-04-02 RCSB 
# 
