data_A1IKG
# 
_chem_comp.id                                    A1IKG 
_chem_comp.name                                  "2-methyl-3-(4-(4-(trifluoromethoxy)phenoxy)phenyl)-1,5,7,8-tetrahydro-4H-pyrano[4,3-b]pyridin-4-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H18 F3 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2-methyl-3-[4-[4-(trifluoromethyloxy)phenoxy]phenyl]-3,5,7,8-tetrahydropyrano[4,3-b]pyridin-4-one" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-08 
_chem_comp.pdbx_modified_date                    2025-01-17 
_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                        417.378 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IKG 
_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        9GCX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IKG C2  C1  C 0 1 N N N N N N -70.050 -63.966 31.130 4.403  1.418  -0.093 C2  A1IKG 1  
A1IKG C3  C2  C 0 1 N N N N N N -70.398 -62.115 32.591 4.988  -0.780 -0.574 C3  A1IKG 2  
A1IKG C4  C3  C 0 1 N N N N N N -69.053 -61.700 32.437 4.156  -1.298 0.359  C4  A1IKG 3  
A1IKG C5  C4  C 0 1 N N N N N N -68.211 -62.436 31.609 3.368  -0.441 1.155  C5  A1IKG 4  
A1IKG C7  C5  C 0 1 Y N N N N N -67.758 -64.330 30.052 2.057  1.558  0.605  C7  A1IKG 5  
A1IKG C9  C6  C 0 1 Y N N N N N -66.387 -66.258 29.487 0.152  2.927  1.085  C9  A1IKG 6  
A1IKG C10 C7  C 0 1 Y N N N N N -66.000 -65.669 28.292 -0.453 2.493  -0.086 C10 A1IKG 7  
A1IKG C11 C8  C 0 1 Y N N N N N -64.950 -67.669 27.385 -2.721 2.070  -0.416 C11 A1IKG 8  
A1IKG C12 C9  C 0 1 Y N N N N N -63.733 -68.199 27.777 -2.527 0.779  0.054  C12 A1IKG 9  
A1IKG C16 C10 C 0 1 Y N N N N N -65.813 -69.882 27.035 -5.020 1.564  -0.868 C16 A1IKG 10 
A1IKG C1  C11 C 0 1 N N N N N N -70.678 -65.150 30.471 4.608  2.878  -0.405 C1  A1IKG 11 
A1IKG N1  N1  N 0 1 N N N N N N -70.856 -63.233 31.942 5.077  0.552  -0.755 N1  A1IKG 12 
A1IKG O1  O1  O 0 1 N N N N N N -67.010 -62.081 31.504 2.619  -0.918 1.984  O1  A1IKG 13 
A1IKG C6  C12 C 0 1 N N R N N N -68.691 -63.600 30.958 3.424  1.049  0.982  C6  A1IKG 14 
A1IKG C8  C13 C 0 1 Y N N N N N -67.266 -65.600 30.343 1.405  2.458  1.428  C8  A1IKG 15 
A1IKG O2  O2  O 0 1 N N N N N N -65.134 -66.285 27.371 -1.686 2.952  -0.426 O2  A1IKG 16 
A1IKG C13 C14 C 0 1 Y N N N N N -63.563 -69.577 27.813 -3.578 -0.117 0.063  C13 A1IKG 17 
A1IKG C14 C15 C 0 1 Y N N N N N -64.607 -70.428 27.463 -4.827 0.274  -0.398 C14 A1IKG 18 
A1IKG O3  O3  O 0 1 N N N N N N -64.424 -71.845 27.529 -5.863 -0.607 -0.385 O3  A1IKG 19 
A1IKG C15 C16 C 0 1 N N N N N N -65.216 -72.548 28.387 -5.592 -1.920 0.112  C15 A1IKG 20 
A1IKG F1  F1  F 0 1 N N N N N N -65.389 -71.960 29.569 -6.758 -2.690 0.055  F1  A1IKG 21 
A1IKG F2  F2  F 0 1 N N N N N N -66.429 -72.704 27.880 -4.598 -2.519 -0.670 F2  A1IKG 22 
A1IKG F3  F3  F 0 1 N N N N N N -64.722 -73.760 28.652 -5.154 -1.835 1.438  F3  A1IKG 23 
A1IKG C17 C17 C 0 1 Y N N N N N -65.981 -68.504 26.994 -3.968 2.459  -0.881 C17 A1IKG 24 
A1IKG C18 C18 C 0 1 Y N N N N N -66.490 -64.419 27.973 0.208  1.599  -0.915 C18 A1IKG 25 
A1IKG C19 C19 C 0 1 Y N N N N N -67.367 -63.773 28.837 1.459  1.129  -0.565 C19 A1IKG 26 
A1IKG C20 C20 C 0 1 N N N N N N -68.540 -60.475 33.152 4.047  -2.783 0.592  C20 A1IKG 27 
A1IKG O4  O4  O 0 1 N N N N N N -69.446 -60.056 34.181 4.616  -3.503 -0.501 O4  A1IKG 28 
A1IKG C21 C21 C 0 1 N N N N N N -70.791 -59.988 33.700 5.940  -3.066 -0.827 C21 A1IKG 29 
A1IKG C22 C22 C 0 1 N N N N N N -71.365 -61.378 33.473 5.845  -1.669 -1.442 C22 A1IKG 30 
A1IKG H1  H1  H 0 1 N N N N N N -66.004 -67.232 29.755 -0.357 3.630  1.728  H1  A1IKG 31 
A1IKG H2  H2  H 0 1 N N N N N N -62.920 -67.544 28.053 -1.555 0.475  0.412  H2  A1IKG 32 
A1IKG H3  H3  H 0 1 N N N N N N -66.621 -70.532 26.734 -5.994 1.870  -1.223 H3  A1IKG 33 
A1IKG H4  H4  H 0 1 N N N N N N -71.733 -65.223 30.774 5.348  2.980  -1.199 H4  A1IKG 34 
A1IKG H5  H5  H 0 1 N N N N N N -70.618 -65.036 29.379 3.665  3.317  -0.730 H5  A1IKG 35 
A1IKG H6  H6  H 0 1 N N N N N N -70.146 -66.064 30.774 4.961  3.395  0.488  H6  A1IKG 36 
A1IKG H7  H7  H 0 1 N N N N N N -68.390 -64.228 31.810 3.733  1.508  1.922  H7  A1IKG 37 
A1IKG H8  H8  H 0 1 N N N N N N -67.574 -66.087 31.256 1.876  2.795  2.340  H8  A1IKG 38 
A1IKG H9  H9  H 0 1 N N N N N N -62.613 -69.992 28.115 -3.428 -1.122 0.428  H9  A1IKG 39 
A1IKG H10 H10 H 0 1 N N N N N N -66.917 -68.084 26.657 -4.119 3.464  -1.247 H10 A1IKG 40 
A1IKG H11 H11 H 0 1 N N N N N N -66.192 -63.942 27.051 -0.261 1.259  -1.827 H11 A1IKG 41 
A1IKG H12 H12 H 0 1 N N N N N N -67.758 -62.806 28.556 1.970  0.426  -1.206 H12 A1IKG 42 
A1IKG H13 H13 H 0 1 N N N N N N -67.565 -60.707 33.605 4.576  -3.043 1.508  H13 A1IKG 43 
A1IKG H14 H14 H 0 1 N N N N N N -68.421 -59.659 32.424 2.997  -3.055 0.694  H14 A1IKG 44 
A1IKG H15 H15 H 0 1 N N N N N N -70.805 -59.435 32.749 6.548  -3.028 0.077  H15 A1IKG 45 
A1IKG H16 H16 H 0 1 N N N N N N -71.411 -59.460 34.440 6.389  -3.754 -1.544 H16 A1IKG 46 
A1IKG H17 H17 H 0 1 N N N N N N -72.346 -61.306 32.980 5.402  -1.741 -2.435 H17 A1IKG 47 
A1IKG H18 H18 H 0 1 N N N N N N -71.475 -61.903 34.434 6.844  -1.241 -1.524 H18 A1IKG 48 
# 
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 
A1IKG C17 C16 DOUB Y N 1  
A1IKG C17 C11 SING Y N 2  
A1IKG C16 C14 SING Y N 3  
A1IKG O2  C11 SING N N 4  
A1IKG O2  C10 SING N N 5  
A1IKG C11 C12 DOUB Y N 6  
A1IKG C14 O3  SING N N 7  
A1IKG C14 C13 DOUB Y N 8  
A1IKG O3  C15 SING N N 9  
A1IKG C12 C13 SING Y N 10 
A1IKG F2  C15 SING N N 11 
A1IKG C18 C10 DOUB Y N 12 
A1IKG C18 C19 SING Y N 13 
A1IKG C10 C9  SING Y N 14 
A1IKG C15 F3  SING N N 15 
A1IKG C15 F1  SING N N 16 
A1IKG C19 C7  DOUB Y N 17 
A1IKG C9  C8  DOUB Y N 18 
A1IKG C7  C8  SING Y N 19 
A1IKG C7  C6  SING N N 20 
A1IKG C1  C2  SING N N 21 
A1IKG C6  C2  SING N N 22 
A1IKG C6  C5  SING N N 23 
A1IKG C2  N1  DOUB N N 24 
A1IKG O1  C5  DOUB N N 25 
A1IKG C5  C4  SING N N 26 
A1IKG N1  C3  SING N N 27 
A1IKG C4  C3  DOUB N N 28 
A1IKG C4  C20 SING N N 29 
A1IKG C3  C22 SING N N 30 
A1IKG C20 O4  SING N N 31 
A1IKG C22 C21 SING N N 32 
A1IKG C21 O4  SING N N 33 
A1IKG C9  H1  SING N N 34 
A1IKG C12 H2  SING N N 35 
A1IKG C16 H3  SING N N 36 
A1IKG C1  H4  SING N N 37 
A1IKG C1  H5  SING N N 38 
A1IKG C1  H6  SING N N 39 
A1IKG C6  H7  SING N N 40 
A1IKG C8  H8  SING N N 41 
A1IKG C13 H9  SING N N 42 
A1IKG C17 H10 SING N N 43 
A1IKG C18 H11 SING N N 44 
A1IKG C19 H12 SING N N 45 
A1IKG C20 H13 SING N N 46 
A1IKG C20 H14 SING N N 47 
A1IKG C21 H15 SING N N 48 
A1IKG C21 H16 SING N N 49 
A1IKG C22 H17 SING N N 50 
A1IKG C22 H18 SING N N 51 
# 
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 
A1IKG InChI            InChI                1.06  "InChI=1S/C22H18F3NO4/c1-13-20(21(27)18-12-28-11-10-19(18)26-13)14-2-4-15(5-3-14)29-16-6-8-17(9-7-16)30-22(23,24)25/h2-9,20H,10-12H2,1H3/t20-/m0/s1" 
A1IKG InChIKey         InChI                1.06  KAKRHIRXYVSXMS-FQEVSTJZSA-N                                                                                                                          
A1IKG SMILES_CANONICAL CACTVS               3.385 "CC1=NC2=C(COCC2)C(=O)[C@@H]1c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3"                                                                                         
A1IKG SMILES           CACTVS               3.385 "CC1=NC2=C(COCC2)C(=O)[CH]1c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3"                                                                                           
A1IKG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=NC2=C(COCC2)C(=O)C1c3ccc(cc3)Oc4ccc(cc4)OC(F)(F)F"                                                                                              
A1IKG SMILES           "OpenEye OEToolkits" 2.0.7 "CC1=NC2=C(COCC2)C(=O)C1c3ccc(cc3)Oc4ccc(cc4)OC(F)(F)F"                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1IKG 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "2-methyl-3-[4-[4-(trifluoromethyloxy)phenoxy]phenyl]-3,5,7,8-tetrahydropyrano[4,3-b]pyridin-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 
A1IKG "Create component" 2024-08-08 PDBE 
A1IKG "Modify name"      2024-09-11 PDBE 
A1IKG "Initial release"  2025-01-22 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IKG 
_pdbx_chem_comp_synonyms.name         "2-methyl-3-[4-[4-(trifluoromethyloxy)phenoxy]phenyl]-3,5,7,8-tetrahydropyrano[4,3-b]pyridin-4-one" 
_pdbx_chem_comp_synonyms.provenance   ? 
_pdbx_chem_comp_synonyms.type         ? 
# 
