data_6IL
# 
_chem_comp.id                                    6IL 
_chem_comp.name                                  "~{N}-[(1~{R})-4-[4-[(6-fluoranyl-1,3-benzothiazol-5-yl)amino]thieno[2,3-d]pyrimidin-6-yl]cyclohex-3-en-1-yl]cyclopropanecarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H20 F N5 O S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-02-09 
_chem_comp.pdbx_modified_date                    2024-11-08 
_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                        465.566 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6IL 
_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        8X2O 
_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 
6IL N3  N1  N 0 1 Y N N N N N 12.806 3.453  -7.596  -1.535 -3.572 -0.035 N3  6IL 1  
6IL C4  C1  C 0 1 Y N N N N N 9.570  -2.103 -7.257  -5.677 2.260  -0.734 C4  6IL 2  
6IL C7  C2  C 0 1 Y N N N N N 12.156 -2.532 -8.206  -4.742 -0.011 0.572  C7  6IL 3  
6IL C8  C3  C 0 1 Y N N N N N 12.344 1.034  -8.785  -2.184 -0.951 -0.222 C8  6IL 4  
6IL C10 C4  C 0 1 Y N N N N N 13.111 3.246  -8.866  -0.526 -2.697 -0.116 C10 6IL 5  
6IL C17 C5  C 0 1 N N R N N N 15.736 3.753  -15.223 5.497  0.285  -0.267 C17 6IL 6  
6IL C20 C6  C 0 1 N N N N N N 16.075 3.407  -17.718 7.705  0.991  0.484  C20 6IL 7  
6IL C21 C7  C 0 1 N N N N N N 16.283 4.030  -19.112 8.929  1.861  0.358  C21 6IL 8  
6IL C22 C8  C 0 1 N N N N N N 17.232 3.226  -20.005 10.050 1.655  1.379  C22 6IL 9  
6IL N   N2  N 0 1 N N N N N N 12.096 -0.289 -9.367  -2.543 0.382  -0.316 N   6IL 10 
6IL CA  C9  C 0 1 Y N N N N N 11.484 -1.338 -8.541  -3.888 0.755  -0.190 CA  6IL 11 
6IL O   O1  O 0 1 N N N N N N 16.060 2.225  -17.612 7.636  0.166  1.369  O   6IL 12 
6IL CB  C10 C 0 1 Y N N N N N 10.192 -1.133 -8.042  -4.354 1.895  -0.846 CB  6IL 13 
6IL CD1 C11 C 0 1 Y N N N N N 11.520 -3.487 -7.420  -6.097 0.355  0.705  CD1 6IL 14 
6IL NE1 N3  N 0 1 Y N N N N N 12.073 -4.681 -7.035  -7.085 -0.250 1.394  NE1 6IL 15 
6IL CE2 C12 C 0 1 Y N N N N N 11.204 -5.391 -6.260  -8.250 0.276  1.353  CE2 6IL 16 
6IL CE3 C13 C 0 1 N N N N N N 14.857 4.783  -13.070 3.194  0.208  0.663  CE3 6IL 17 
6IL CZ3 C14 C 0 1 N N N N N N 14.344 3.477  -12.693 2.828  -0.577 -0.327 CZ3 6IL 18 
6IL CH2 C15 C 0 1 Y N N N N N 13.848 3.207  -11.267 1.499  -1.205 -0.259 CH2 6IL 19 
6IL C1  C16 C 0 1 Y N N N N N 10.236 -3.267 -6.953  -6.552 1.497  0.038  C1  6IL 20 
6IL C11 C17 C 0 1 Y N N N N N 12.250 2.414  -6.919  -2.785 -3.169 -0.047 C11 6IL 21 
6IL C12 C18 C 0 1 Y N N N N N 13.291 2.121  -10.782 0.341  -0.538 -0.290 C12 6IL 22 
6IL C16 C19 C 0 1 N N N N N N 15.669 5.002  -14.316 4.514  0.919  0.720  C16 6IL 23 
6IL C18 C20 C 0 1 N N N N N N 14.434 2.875  -15.122 4.808  0.166  -1.632 C18 6IL 24 
6IL C19 C21 C 0 1 N N N N N N 14.410 2.324  -13.642 3.688  -0.871 -1.521 C19 6IL 25 
6IL C23 C22 C 0 1 N N N N N N 15.720 3.200  -20.295 10.235 1.187  -0.066 C23 6IL 26 
6IL C9  C23 C 0 1 Y N N N N N 12.894 2.041  -9.515  -0.814 -1.330 -0.214 C9  6IL 27 
6IL F1  F1  F 0 1 N N N N N N 9.527  0.013  -8.358  -3.509 2.640  -1.591 F1  6IL 28 
6IL N4  N4  N 0 1 Y N N N N N 12.034 1.233  -7.521  -3.111 -1.893 -0.139 N4  6IL 29 
6IL N5  N5  N 0 1 N N N N N N 15.931 4.273  -16.548 6.687  1.131  -0.389 N5  6IL 30 
6IL S1  S1  S 0 1 Y N N N N N 9.691  -4.601 -6.035  -8.269 1.681  0.384  S1  6IL 31 
6IL S2  S2  S 0 1 Y N N N N N 13.871 4.399  -10.018 1.216  -2.932 -0.124 S2  6IL 32 
6IL H2  H1  H 0 1 N N N N N N 8.568  -1.941 -6.889  -6.037 3.143  -1.241 H2  6IL 33 
6IL H3  H2  H 0 1 N N N N N N 13.162 -2.704 -8.559  -4.372 -0.896 1.069  H3  6IL 34 
6IL H10 H3  H 0 1 N N N N N N 16.597 3.139  -14.921 5.786  -0.705 0.085  H10 6IL 35 
6IL H16 H4  H 0 1 N N N N N N 16.281 5.126  -19.200 8.750  2.877  0.007  H16 6IL 36 
6IL H18 H5  H 0 1 N N N N N N 17.913 3.749  -20.692 10.609 2.534  1.698  H18 6IL 37 
6IL H17 H6  H 0 1 N N N N N N 17.730 2.329  -19.608 9.902  0.889  2.141  H17 6IL 38 
6IL H4  H7  H 0 1 N N N N N N 12.342 -0.475 -10.318 -1.864 1.058  -0.469 H4  6IL 39 
6IL H1  H8  H 0 1 N N N N N N 11.441 -6.353 -5.830  -9.114 -0.120 1.865  H1  6IL 40 
6IL H7  H9  H 0 1 N N N N N N 14.647 5.628  -12.431 2.504  0.350  1.482  H7  6IL 41 
6IL H5  H10 H 0 1 N N N N N N 11.978 2.540  -5.881  -3.572 -3.906 0.019  H5  6IL 42 
6IL H6  H11 H 0 1 N N N N N N 13.151 1.269  -11.430 0.298  0.539  -0.370 H6  6IL 43 
6IL H9  H12 H 0 1 N N N N N N 15.217 5.826  -14.888 4.920  0.848  1.729  H9  6IL 44 
6IL H8  H13 H 0 1 N N N N N N 16.693 5.277  -14.023 4.371  1.969  0.463  H8  6IL 45 
6IL H11 H14 H 0 1 N N N N N N 13.541 3.487  -15.319 4.387  1.130  -1.915 H11 6IL 46 
6IL H12 H15 H 0 1 N N N N N N 14.474 2.044  -15.841 5.532  -0.155 -2.381 H12 6IL 47 
6IL H13 H16 H 0 1 N N N N N N 15.323 1.741  -13.451 4.124  -1.864 -1.417 H13 6IL 48 
6IL H14 H17 H 0 1 N N N N N N 13.529 1.681  -13.502 3.077  -0.840 -2.423 H14 6IL 49 
6IL H19 H18 H 0 1 N N N N N N 15.137 2.288  -20.101 10.209 0.113  -0.255 H19 6IL 50 
6IL H20 H19 H 0 1 N N N N N N 15.320 3.708  -21.185 10.915 1.759  -0.697 H20 6IL 51 
6IL H15 H20 H 0 1 N N N N N N 15.970 5.264  -16.675 6.742  1.791  -1.097 H15 6IL 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 
6IL S1  C1  SING Y N 1  
6IL S1  CE2 SING Y N 2  
6IL C1  CD1 DOUB Y N 3  
6IL C1  C4  SING Y N 4  
6IL CD1 NE1 SING Y N 5  
6IL CD1 C7  SING Y N 6  
6IL NE1 CE2 DOUB Y N 7  
6IL C4  CB  DOUB Y N 8  
6IL CB  F1  SING N N 9  
6IL CB  CA  SING Y N 10 
6IL CA  C7  DOUB Y N 11 
6IL CA  N   SING N N 12 
6IL N   C8  SING N N 13 
6IL C8  C9  DOUB Y N 14 
6IL C8  N4  SING Y N 15 
6IL C9  C12 SING Y N 16 
6IL C9  C10 SING Y N 17 
6IL C10 N3  DOUB Y N 18 
6IL C10 S2  SING Y N 19 
6IL N3  C11 SING Y N 20 
6IL C11 N4  DOUB Y N 21 
6IL C12 CH2 DOUB Y N 22 
6IL CH2 S2  SING Y N 23 
6IL CH2 CZ3 SING N N 24 
6IL CZ3 C19 SING N N 25 
6IL CZ3 CE3 DOUB N N 26 
6IL CE3 C16 SING N N 27 
6IL C16 C17 SING N N 28 
6IL C17 C18 SING N N 29 
6IL C17 N5  SING N N 30 
6IL C18 C19 SING N N 31 
6IL N5  C20 SING N N 32 
6IL C20 C21 SING N N 33 
6IL C20 O   DOUB N N 34 
6IL C21 C22 SING N N 35 
6IL C21 C23 SING N N 36 
6IL C22 C23 SING N N 37 
6IL C4  H2  SING N N 38 
6IL C7  H3  SING N N 39 
6IL C17 H10 SING N N 40 
6IL C21 H16 SING N N 41 
6IL C22 H18 SING N N 42 
6IL C22 H17 SING N N 43 
6IL N   H4  SING N N 44 
6IL CE2 H1  SING N N 45 
6IL CE3 H7  SING N N 46 
6IL C11 H5  SING N N 47 
6IL C12 H6  SING N N 48 
6IL C16 H9  SING N N 49 
6IL C16 H8  SING N N 50 
6IL C18 H11 SING N N 51 
6IL C18 H12 SING N N 52 
6IL C19 H13 SING N N 53 
6IL C19 H14 SING N N 54 
6IL C23 H19 SING N N 55 
6IL C23 H20 SING N N 56 
6IL N5  H15 SING N N 57 
# 
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 
6IL InChI            InChI                1.06  "InChI=1S/C23H20FN5OS2/c24-16-8-20-18(27-11-31-20)9-17(16)29-21-15-7-19(32-23(15)26-10-25-21)12-3-5-14(6-4-12)28-22(30)13-1-2-13/h3,7-11,13-14H,1-2,4-6H2,(H,28,30)(H,25,26,29)/t14-/m0/s1" 
6IL InChIKey         InChI                1.06  HBUARMMKBQMRBE-AWEZNQCLSA-N                                                                                                                                                                 
6IL SMILES_CANONICAL CACTVS               3.385 "Fc1cc2scnc2cc1Nc3ncnc4sc(cc34)C5=CC[C@@H](CC5)NC(=O)C6CC6"                                                                                                                                 
6IL SMILES           CACTVS               3.385 "Fc1cc2scnc2cc1Nc3ncnc4sc(cc34)C5=CC[CH](CC5)NC(=O)C6CC6"                                                                                                                                   
6IL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c2c(ncnc2sc1C3=CC[C@@H](CC3)NC(=O)C4CC4)Nc5cc6c(cc5F)scn6"                                                                                                                               
6IL SMILES           "OpenEye OEToolkits" 2.0.7 "c1c2c(ncnc2sc1C3=CCC(CC3)NC(=O)C4CC4)Nc5cc6c(cc5F)scn6"                                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           6IL 
_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}-[(1~{R})-4-[4-[(6-fluoranyl-1,3-benzothiazol-5-yl)amino]thieno[2,3-d]pyrimidin-6-yl]cyclohex-3-en-1-yl]cyclopropanecarboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
6IL "Create component"              2023-02-09 PDBC 
6IL "Modify model coordinates code" 2023-11-16 PDBC 
6IL "Initial release"               2024-11-13 RCSB 
# 
