data_A1D6R
# 
_chem_comp.id                                    A1D6R 
_chem_comp.name                                  "~{N}-[4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H13 F3 N4 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         AMG-517 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-12 
_chem_comp.pdbx_modified_date                    2025-11-21 
_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                        430.403 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D6R 
_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        9W4M 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1D6R C24 C1  C 0 1 Y N N N N N 102.870 109.392 111.443 -5.761 -0.372 -0.088 C24 A1D6R 1  
A1D6R C25 C2  C 0 1 Y N N N N N 103.870 108.547 111.857 -5.305 -0.257 1.213  C25 A1D6R 2  
A1D6R C26 C3  C 0 1 Y N N N N N 104.199 108.473 113.193 -4.001 0.123  1.459  C26 A1D6R 3  
A1D6R C21 C4  C 0 1 Y N N N N N 103.527 109.244 114.108 -3.143 0.389  0.393  C21 A1D6R 4  
A1D6R C19 C5  C 0 1 Y N N N N N 103.914 109.141 115.600 -1.740 0.797  0.650  C19 A1D6R 5  
A1D6R C20 C6  C 0 1 Y N N N N N 104.862 108.212 115.979 -0.876 1.065  -0.409 C20 A1D6R 6  
A1D6R C11 C7  C 0 1 Y N N N N N 107.507 107.860 121.686 5.231  2.521  -0.074 C11 A1D6R 7  
A1D6R C10 C8  C 0 1 Y N N N N N 107.936 108.710 120.649 4.355  3.550  -0.336 C10 A1D6R 8  
A1D6R N16 N1  N 0 1 Y N N N N N 104.627 108.918 118.198 0.804  1.535  1.159  N16 A1D6R 9  
A1D6R C01 C9  C 0 1 N N N N N N 102.448 102.052 120.352 5.097  -4.861 0.046  C01 A1D6R 10 
A1D6R C02 C10 C 0 1 N N N N N N 103.364 103.275 120.212 5.197  -3.358 0.041  C02 A1D6R 11 
A1D6R C05 C11 C 0 1 Y N N N N N 105.096 104.830 121.124 4.210  -1.228 -0.269 C05 A1D6R 12 
A1D6R C07 C12 C 0 1 Y N N N N N 106.215 106.577 120.116 3.486  0.898  -0.507 C07 A1D6R 13 
A1D6R C08 C13 C 0 1 Y N N N N N 106.633 107.438 119.069 2.601  1.971  -0.767 C08 A1D6R 14 
A1D6R C09 C14 C 0 1 Y N N N N N 107.493 108.488 119.330 3.041  3.272  -0.683 C09 A1D6R 15 
A1D6R C12 C15 C 0 1 Y N N N N N 106.641 106.788 121.405 4.806  1.196  -0.160 C12 A1D6R 16 
A1D6R C15 C16 C 0 1 Y N N N N N 105.204 108.133 117.330 0.431  1.444  -0.113 C15 A1D6R 17 
A1D6R C17 C17 C 0 1 Y N N N N N 103.720 109.795 117.782 -0.045 1.278  2.135  C17 A1D6R 18 
A1D6R C22 C18 C 0 1 Y N N N N N 102.521 110.083 113.693 -3.608 0.271  -0.916 C22 A1D6R 19 
A1D6R C23 C19 C 0 1 Y N N N N N 102.192 110.160 112.351 -4.914 -0.109 -1.149 C23 A1D6R 20 
A1D6R C27 C20 C 0 1 N N N N N N 102.541 109.444 109.977 -7.185 -0.792 -0.349 C27 A1D6R 21 
A1D6R F28 F1  F 0 1 N N N N N N 103.333 110.352 109.366 -8.002 0.342  -0.410 F28 A1D6R 22 
A1D6R F29 F2  F 0 1 N N N N N N 101.245 109.801 109.822 -7.252 -1.481 -1.565 F29 A1D6R 23 
A1D6R F30 F3  F 0 1 N N N N N N 102.751 108.220 109.429 -7.622 -1.627 0.685  F30 A1D6R 24 
A1D6R N04 N2  N 0 1 N N N N N N 104.248 103.662 121.306 4.118  -2.611 -0.265 N04 A1D6R 25 
A1D6R N06 N3  N 0 1 Y N N N N N 105.327 105.464 119.921 3.241  -0.427 -0.545 N06 A1D6R 26 
A1D6R N18 N4  N 0 1 Y N N N N N 103.362 109.913 116.506 -1.288 0.917  1.899  N18 A1D6R 27 
A1D6R O03 O1  O 0 1 N N N N N N 103.353 103.903 119.220 6.250  -2.819 0.312  O03 A1D6R 28 
A1D6R O14 O2  O 0 1 N N N N N N 106.179 107.179 117.742 1.310  1.715  -1.108 O14 A1D6R 29 
A1D6R S13 S1  S 0 1 Y N N N N N 105.935 105.605 122.333 5.668  -0.318 0.104  S13 A1D6R 30 
A1D6R H1  H1  H 0 1 N N N N N N 104.398 107.941 111.136 -5.970 -0.463 2.038  H1  A1D6R 31 
A1D6R H2  H2  H 0 1 N N N N N N 104.985 107.809 113.520 -3.646 0.213  2.474  H2  A1D6R 32 
A1D6R H3  H3  H 0 1 N N N N N N 105.326 107.564 115.250 -1.210 0.981  -1.433 H3  A1D6R 33 
A1D6R H4  H4  H 0 1 N N N N N N 107.843 108.031 122.698 6.254  2.741  0.196  H4  A1D6R 34 
A1D6R H5  H5  H 0 1 N N N N N N 108.604 109.531 120.864 4.691  4.575  -0.272 H5  A1D6R 35 
A1D6R H6  H6  H 0 1 N N N N N N 101.862 101.924 119.430 5.339  -5.245 -0.945 H6  A1D6R 36 
A1D6R H7  H7  H 0 1 N N N N N N 103.059 101.154 120.525 5.797  -5.270 0.775  H7  A1D6R 37 
A1D6R H8  H8  H 0 1 N N N N N N 101.766 102.200 121.202 4.082  -5.157 0.312  H8  A1D6R 38 
A1D6R H9  H9  H 0 1 N N N N N N 107.823 109.133 118.529 2.358  4.083  -0.888 H9  A1D6R 39 
A1D6R H10 H10 H 0 1 N N N N N N 103.253 110.440 118.511 0.292  1.362  3.157  H10 A1D6R 40 
A1D6R H11 H11 H 0 1 N N N N N N 101.987 110.683 114.415 -2.948 0.476  -1.745 H11 A1D6R 41 
A1D6R H12 H12 H 0 1 N N N N N N 101.405 110.822 112.022 -5.276 -0.201 -2.163 H12 A1D6R 42 
A1D6R H13 H13 H 0 1 N N N N N N 104.270 103.139 122.158 3.276  -3.041 -0.481 H13 A1D6R 43 
# 
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 
A1D6R F28 C27 SING N N 1  
A1D6R F30 C27 SING N N 2  
A1D6R F29 C27 SING N N 3  
A1D6R C27 C24 SING N N 4  
A1D6R C24 C25 DOUB Y N 5  
A1D6R C24 C23 SING Y N 6  
A1D6R C25 C26 SING Y N 7  
A1D6R C23 C22 DOUB Y N 8  
A1D6R C26 C21 DOUB Y N 9  
A1D6R C22 C21 SING Y N 10 
A1D6R C21 C19 SING N N 11 
A1D6R C19 C20 DOUB Y N 12 
A1D6R C19 N18 SING Y N 13 
A1D6R C20 C15 SING Y N 14 
A1D6R N18 C17 DOUB Y N 15 
A1D6R C15 O14 SING N N 16 
A1D6R C15 N16 DOUB Y N 17 
A1D6R O14 C08 SING N N 18 
A1D6R C17 N16 SING Y N 19 
A1D6R C08 C09 DOUB Y N 20 
A1D6R C08 C07 SING Y N 21 
A1D6R O03 C02 DOUB N N 22 
A1D6R C09 C10 SING Y N 23 
A1D6R N06 C07 SING Y N 24 
A1D6R N06 C05 DOUB Y N 25 
A1D6R C07 C12 DOUB Y N 26 
A1D6R C02 C01 SING N N 27 
A1D6R C02 N04 SING N N 28 
A1D6R C10 C11 DOUB Y N 29 
A1D6R C05 N04 SING N N 30 
A1D6R C05 S13 SING Y N 31 
A1D6R C12 C11 SING Y N 32 
A1D6R C12 S13 SING Y N 33 
A1D6R C25 H1  SING N N 34 
A1D6R C26 H2  SING N N 35 
A1D6R C20 H3  SING N N 36 
A1D6R C11 H4  SING N N 37 
A1D6R C10 H5  SING N N 38 
A1D6R C01 H6  SING N N 39 
A1D6R C01 H7  SING N N 40 
A1D6R C01 H8  SING N N 41 
A1D6R C09 H9  SING N N 42 
A1D6R C17 H10 SING N N 43 
A1D6R C22 H11 SING N N 44 
A1D6R C23 H12 SING N N 45 
A1D6R N04 H13 SING N N 46 
# 
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 
A1D6R InChI            InChI                1.06  "InChI=1S/C20H13F3N4O2S/c1-11(28)26-19-27-18-15(3-2-4-16(18)30-19)29-17-9-14(24-10-25-17)12-5-7-13(8-6-12)20(21,22)23/h2-10H,1H3,(H,26,27,28)" 
A1D6R InChIKey         InChI                1.06  YUTIXVXZQIQWGY-UHFFFAOYSA-N                                                                                                                    
A1D6R SMILES_CANONICAL CACTVS               3.385 "CC(=O)Nc1sc2cccc(Oc3cc(ncn3)c4ccc(cc4)C(F)(F)F)c2n1"                                                                                          
A1D6R SMILES           CACTVS               3.385 "CC(=O)Nc1sc2cccc(Oc3cc(ncn3)c4ccc(cc4)C(F)(F)F)c2n1"                                                                                          
A1D6R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1nc2c(cccc2s1)Oc3cc(ncn3)c4ccc(cc4)C(F)(F)F"                                                                                          
A1D6R SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1nc2c(cccc2s1)Oc3cc(ncn3)c4ccc(cc4)C(F)(F)F"                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1D6R 
_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        "~{N}-[4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D6R "Create component"              2024-03-12 PDBC 
A1D6R "Modify model coordinates code" 2025-08-08 PDBC 
A1D6R "Initial release"               2025-11-26 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1D6R 
_pdbx_chem_comp_synonyms.name         AMG-517 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
