data_A1EFL
# 
_chem_comp.id                                    A1EFL 
_chem_comp.name                                  "(2~{R})-1-fluoranyl-3-[[2-[(~{E})-2-[5-[6-(methylamino)pyridin-3-yl]pyridin-2-yl]ethenyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H21 F N4 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-10 
_chem_comp.pdbx_modified_date                    2025-10-31 
_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                        436.502 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EFL 
_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        9KCN 
_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 
A1EFL C25 C1  C 0 1 N N N N N N 121.297 162.046 140.794 11.687  1.117  0.004  C25 A1EFL 1  
A1EFL C10 C2  C 0 1 N N N N N N 116.631 155.829 149.088 0.496   0.612  0.056  C10 A1EFL 2  
A1EFL C01 C3  C 0 1 Y N N N N N 114.251 152.228 153.414 -5.322  -1.073 0.021  C01 A1EFL 3  
A1EFL C02 C4  C 0 1 Y N N N N N 113.199 153.091 153.661 -5.735  0.256  0.079  C02 A1EFL 4  
A1EFL C03 C5  C 0 1 Y N N N N N 113.085 154.284 152.944 -4.796  1.268  0.115  C03 A1EFL 5  
A1EFL C04 C6  C 0 1 Y N N N N N 114.036 154.607 151.969 -3.437  0.959  0.094  C04 A1EFL 6  
A1EFL C05 C7  C 0 1 Y N N N N N 115.068 153.752 151.731 -3.015  -0.376 0.035  C05 A1EFL 7  
A1EFL C06 C8  C 0 1 Y N N N N N 115.184 152.544 152.459 -4.000  -1.390 0.005  C06 A1EFL 8  
A1EFL C08 C9  C 0 1 Y N N N N N 115.741 155.247 150.179 -0.970  0.576  0.062  C08 A1EFL 9  
A1EFL C11 C10 C 0 1 N N N N N N 116.253 156.909 148.454 1.197   -0.537 0.004  C11 A1EFL 10 
A1EFL C12 C11 C 0 1 Y N N N N N 117.129 157.521 147.364 2.668   -0.501 -0.003 C12 A1EFL 11 
A1EFL C14 C12 C 0 1 Y N N N N N 119.050 157.460 146.090 4.610   0.750  0.032  C14 A1EFL 12 
A1EFL C15 C13 C 0 1 Y N N N N N 118.661 158.614 145.440 5.395   -0.403 -0.016 C15 A1EFL 13 
A1EFL C16 C14 C 0 1 Y N N N N N 117.472 159.234 145.772 4.768   -1.654 -0.064 C16 A1EFL 14 
A1EFL C17 C15 C 0 1 Y N N N N N 116.682 158.676 146.757 3.389   -1.699 -0.057 C17 A1EFL 15 
A1EFL C18 C16 C 0 1 Y N N N N N 119.444 159.191 144.455 6.873   -0.304 -0.020 C18 A1EFL 16 
A1EFL C19 C17 C 0 1 Y N N N N N 120.731 158.757 144.235 7.658   -1.454 -0.073 C19 A1EFL 17 
A1EFL C21 C18 C 0 1 Y N N N N N 120.982 160.320 142.560 9.598   -0.203 -0.032 C21 A1EFL 18 
A1EFL C22 C19 C 0 1 Y N N N N N 119.704 160.804 142.737 8.881   0.989  0.016  C22 A1EFL 19 
A1EFL C23 C20 C 0 1 Y N N N N N 118.915 160.226 143.712 7.501   0.947  0.022  C23 A1EFL 20 
A1EFL C27 C21 C 0 1 N N N N N N 111.043 153.405 154.560 -7.975  -0.541 0.060  C27 A1EFL 21 
A1EFL C28 C22 C 0 1 N N R N N N 110.336 153.226 155.897 -9.410  -0.010 0.091  C28 A1EFL 22 
A1EFL C29 C23 C 0 1 N N N N N N 110.471 151.779 156.348 -10.387 -1.185 0.174  C29 A1EFL 23 
A1EFL F30 F1  F 0 1 N N N N N N 109.921 150.966 155.405 -11.690 -0.698 0.317  F30 A1EFL 24 
A1EFL N07 N1  N 0 1 Y N N N N N 115.950 154.113 150.784 -1.684  -0.502 0.022  N07 A1EFL 25 
A1EFL N13 N2  N 0 1 Y N N N N N 118.269 156.954 147.029 3.298   0.671  0.037  N13 A1EFL 26 
A1EFL N20 N3  N 0 1 Y N N N N N 121.450 159.335 143.294 8.973   -1.371 -0.077 N20 A1EFL 27 
A1EFL N24 N4  N 0 1 N N N N N N 121.815 160.919 141.542 10.987  -0.169 -0.039 N24 A1EFL 28 
A1EFL O26 O1  O 0 1 N N N N N N 112.265 152.739 154.642 -7.060  0.556  0.100  O26 A1EFL 29 
A1EFL O31 O2  O 0 1 N N N N N N 108.987 153.542 155.751 -9.666  0.739  -1.099 O31 A1EFL 30 
A1EFL S09 S1  S 0 1 Y N N N N N 114.302 155.928 150.858 -2.010  1.992  0.128  S09 A1EFL 31 
A1EFL H1  H1  H 0 1 N N N N N N 122.050 162.380 140.065 11.405  1.714  -0.862 H1  A1EFL 32 
A1EFL H2  H2  H 0 1 N N N N N N 120.382 161.744 140.264 11.415  1.649  0.916  H2  A1EFL 33 
A1EFL H3  H3  H 0 1 N N N N N N 121.066 162.870 141.485 12.764  0.945  -0.008 H3  A1EFL 34 
A1EFL H4  H4  H 0 1 N N N N N N 117.568 155.353 148.840 1.013   1.559  0.092  H4  A1EFL 35 
A1EFL H5  H5  H 0 1 N N N N N N 114.338 151.307 153.972 -6.060  -1.861 -0.007 H5  A1EFL 36 
A1EFL H6  H6  H 0 1 N N N N N N 112.264 154.957 153.142 -5.114  2.299  0.160  H6  A1EFL 37 
A1EFL H7  H7  H 0 1 N N N N N N 116.006 151.872 152.263 -3.698  -2.427 -0.039 H7  A1EFL 38 
A1EFL H8  H8  H 0 1 N N N N N N 115.310 157.373 148.705 0.680   -1.485 -0.033 H8  A1EFL 39 
A1EFL H9  H9  H 0 1 N N N N N N 119.981 156.976 145.835 5.086   1.719  0.065  H9  A1EFL 40 
A1EFL H10 H10 H 0 1 N N N N N N 117.166 160.140 145.270 5.351   -2.562 -0.101 H10 A1EFL 41 
A1EFL H11 H11 H 0 1 N N N N N N 115.744 159.129 147.043 2.872   -2.647 -0.093 H11 A1EFL 42 
A1EFL H12 H12 H 0 1 N N N N N N 121.146 157.954 144.825 7.184   -2.423 -0.110 H12 A1EFL 43 
A1EFL H13 H13 H 0 1 N N N N N N 119.329 161.614 142.129 9.399   1.936  0.052  H13 A1EFL 44 
A1EFL H14 H14 H 0 1 N N N N N N 117.909 160.576 143.888 6.920   1.856  0.058  H14 A1EFL 45 
A1EFL H15 H15 H 0 1 N N N N N N 111.210 154.474 154.363 -7.807  -1.185 0.923  H15 A1EFL 46 
A1EFL H16 H16 H 0 1 N N N N N N 110.434 152.974 153.752 -7.818  -1.111 -0.856 H16 A1EFL 47 
A1EFL H17 H17 H 0 1 N N N N N N 110.812 153.879 156.643 -9.541  0.633  0.961  H17 A1EFL 48 
A1EFL H18 H18 H 0 1 N N N N N N 109.946 151.641 157.305 -10.318 -1.779 -0.738 H18 A1EFL 49 
A1EFL H19 H19 H 0 1 N N N N N N 111.535 151.530 156.474 -10.134 -1.807 1.033  H19 A1EFL 50 
A1EFL H20 H20 H 0 1 N N N N N N 122.033 160.202 140.880 11.492  -0.996 -0.073 H20 A1EFL 51 
A1EFL H21 H21 H 0 1 N N N N N N 108.543 153.431 156.584 -9.568  0.229  -1.914 H21 A1EFL 52 
# 
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 
A1EFL C25 N24 SING N N 1  
A1EFL N24 C21 SING N N 2  
A1EFL C21 C22 DOUB Y N 3  
A1EFL C21 N20 SING Y N 4  
A1EFL C22 C23 SING Y N 5  
A1EFL N20 C19 DOUB Y N 6  
A1EFL C23 C18 DOUB Y N 7  
A1EFL C19 C18 SING Y N 8  
A1EFL C18 C15 SING N N 9  
A1EFL C15 C16 DOUB Y N 10 
A1EFL C15 C14 SING Y N 11 
A1EFL C16 C17 SING Y N 12 
A1EFL C14 N13 DOUB Y N 13 
A1EFL C17 C12 DOUB Y N 14 
A1EFL N13 C12 SING Y N 15 
A1EFL C12 C11 SING N N 16 
A1EFL C11 C10 DOUB N E 17 
A1EFL C10 C08 SING N N 18 
A1EFL C08 N07 DOUB Y N 19 
A1EFL C08 S09 SING Y N 20 
A1EFL N07 C05 SING Y N 21 
A1EFL S09 C04 SING Y N 22 
A1EFL C05 C04 DOUB Y N 23 
A1EFL C05 C06 SING Y N 24 
A1EFL C04 C03 SING Y N 25 
A1EFL C06 C01 DOUB Y N 26 
A1EFL C03 C02 DOUB Y N 27 
A1EFL C01 C02 SING Y N 28 
A1EFL C02 O26 SING N N 29 
A1EFL C27 O26 SING N N 30 
A1EFL C27 C28 SING N N 31 
A1EFL F30 C29 SING N N 32 
A1EFL O31 C28 SING N N 33 
A1EFL C28 C29 SING N N 34 
A1EFL C25 H1  SING N N 35 
A1EFL C25 H2  SING N N 36 
A1EFL C25 H3  SING N N 37 
A1EFL C10 H4  SING N N 38 
A1EFL C01 H5  SING N N 39 
A1EFL C03 H6  SING N N 40 
A1EFL C06 H7  SING N N 41 
A1EFL C11 H8  SING N N 42 
A1EFL C14 H9  SING N N 43 
A1EFL C16 H10 SING N N 44 
A1EFL C17 H11 SING N N 45 
A1EFL C19 H12 SING N N 46 
A1EFL C22 H13 SING N N 47 
A1EFL C23 H14 SING N N 48 
A1EFL C27 H15 SING N N 49 
A1EFL C27 H16 SING N N 50 
A1EFL C28 H17 SING N N 51 
A1EFL C29 H18 SING N N 52 
A1EFL C29 H19 SING N N 53 
A1EFL N24 H20 SING N N 54 
A1EFL O31 H21 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 
A1EFL InChI            InChI                1.06  "InChI=1S/C23H21FN4O2S/c1-25-22-8-3-16(13-27-22)15-2-4-17(26-12-15)5-9-23-28-20-7-6-19(10-21(20)31-23)30-14-18(29)11-24/h2-10,12-13,18,29H,11,14H2,1H3,(H,25,27)/b9-5+/t18-/m0/s1" 
A1EFL InChIKey         InChI                1.06  XQKIHSWMPMZBNJ-YXOJNZSOSA-N                                                                                                                                                        
A1EFL SMILES_CANONICAL CACTVS               3.385 "CNc1ccc(cn1)c2ccc(\C=C\c3sc4cc(OC[C@@H](O)CF)ccc4n3)nc2"                                                                                                                          
A1EFL SMILES           CACTVS               3.385 "CNc1ccc(cn1)c2ccc(C=Cc3sc4cc(OC[CH](O)CF)ccc4n3)nc2"                                                                                                                              
A1EFL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNc1ccc(cn1)c2ccc(nc2)/C=C/c3nc4ccc(cc4s3)OC[C@H](CF)O"                                                                                                                           
A1EFL SMILES           "OpenEye OEToolkits" 2.0.7 "CNc1ccc(cn1)c2ccc(nc2)C=Cc3nc4ccc(cc4s3)OCC(CF)O"                                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1EFL 
_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~{R})-1-fluoranyl-3-[[2-[(~{E})-2-[5-[6-(methylamino)pyridin-3-yl]pyridin-2-yl]ethenyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EFL "Create component" 2024-11-10 PDBC 
A1EFL "Initial release"  2025-11-05 RCSB 
# 
