data_A1JJU
# 
_chem_comp.id                                    A1JJU 
_chem_comp.name                                  "3-(3-cyclohexyl-3,8,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-5-yl)benzenesulfonyl fluoride" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H20 F N3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-07-16 
_chem_comp.pdbx_modified_date                    2025-08-15 
_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                        397.466 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JJU 
_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        9R5Z 
_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 
A1JJU C4  C1  C 0 1 Y N N N N N 24.659 8.329  -0.420 -4.194 -1.362 -1.146 C4  A1JJU 1  
A1JJU N3  N1  N 0 1 Y N N N N N 19.201 6.116  2.159  1.832  0.585  -0.188 N3  A1JJU 2  
A1JJU C6  C2  C 0 1 Y N N N N N 21.255 6.407  1.265  -0.090 -0.508 -0.441 C6  A1JJU 3  
A1JJU C7  C3  C 0 1 Y N N N N N 22.409 7.029  0.600  -1.521 -0.805 -0.688 C7  A1JJU 4  
A1JJU C1  C4  C 0 1 N N N N N N 15.497 5.484  1.465  3.348  3.840  1.026  C1  A1JJU 5  
A1JJU N2  N2  N 0 1 Y N N N N N 22.080 3.247  3.257  2.139  -3.480 0.314  N2  A1JJU 6  
A1JJU C2  C5  C 0 1 Y N N N N N 23.595 6.339  0.363  -1.883 -1.801 -1.593 C2  A1JJU 7  
A1JJU C3  C6  C 0 1 Y N N N N N 24.697 6.973  -0.182 -3.217 -2.074 -1.818 C3  A1JJU 8  
A1JJU N4  N3  N 0 1 Y N N N N N 20.390 2.175  4.624  4.567  -3.236 0.753  N4  A1JJU 9  
A1JJU C9  C7  C 0 1 N N N N N N 17.742 6.220  2.380  2.785  1.696  -0.127 C9  A1JJU 10 
A1JJU C10 C8  C 0 1 Y N N N N N 23.524 9.046  -0.086 -3.841 -0.373 -0.245 C10 A1JJU 11 
A1JJU C5  C9  C 0 1 Y N N N N N 19.971 6.902  1.322  0.499  0.713  -0.463 C5  A1JJU 12 
A1JJU C8  C10 C 0 1 N N N N N N 17.022 5.413  1.322  2.352  2.680  0.962  C8  A1JJU 13 
A1JJU C11 C11 C 0 1 N N N N N N 15.034 6.930  1.516  3.382  4.557  -0.325 C11 A1JJU 14 
A1JJU C12 C12 C 0 1 N N N N N N 15.729 7.648  2.661  3.815  3.573  -1.414 C12 A1JJU 15 
A1JJU C13 C13 C 0 1 N N N N N N 17.250 7.648  2.489  2.819  2.413  -1.478 C13 A1JJU 16 
A1JJU C14 C14 C 0 1 Y N N N N N 19.986 5.086  2.645  2.149  -0.731 0.017  C14 A1JJU 17 
A1JJU C15 C15 C 0 1 Y N N N N N 19.744 3.992  3.503  3.331  -1.427 0.319  C15 A1JJU 18 
A1JJU C16 C16 C 0 1 Y N N N N N 20.834 3.141  3.778  3.288  -2.823 0.463  C16 A1JJU 19 
A1JJU C17 C17 C 0 1 Y N N N N N 19.061 2.401  4.925  5.409  -2.158 0.798  C17 A1JJU 20 
A1JJU C18 C18 C 0 1 Y N N N N N 18.635 3.498  4.249  4.722  -1.033 0.543  C18 A1JJU 21 
A1JJU C19 C19 C 0 1 Y N N N N N 22.303 4.312  2.477  1.012  -2.865 0.034  C19 A1JJU 22 
A1JJU C20 C20 C 0 1 Y N N N N N 21.289 5.236  2.121  0.969  -1.480 -0.128 C20 A1JJU 23 
A1JJU C21 C21 C 0 1 Y N N N N N 22.413 8.410  0.418  -2.510 -0.090 -0.013 C21 A1JJU 24 
A1JJU S1  S1  S 0 1 N N N N N N 23.478 10.787 -0.319 -5.093 0.529  0.606  S1  A1JJU 25 
A1JJU F1  F1  F 0 1 N N N N N N 24.634 11.371 0.530  -4.448 1.936  1.050  F1  A1JJU 26 
A1JJU O2  O1  O 0 1 N N N N N N 23.738 11.012 -1.702 -6.093 0.832  -0.356 O2  A1JJU 27 
A1JJU O1  O2  O 0 1 N N N N N N 22.214 11.259 0.165  -5.358 -0.187 1.804  O1  A1JJU 28 
A1JJU H1  H1  H 0 1 N N N N N N 25.508 8.828  -0.863 -5.237 -1.576 -1.328 H1  A1JJU 29 
A1JJU H2  H2  H 0 1 N N N N N N 15.029 4.984  0.604  3.040  4.541  1.801  H2  A1JJU 30 
A1JJU H3  H3  H 0 1 N N N N N N 15.196 4.975  2.392  4.340  3.454  1.258  H3  A1JJU 31 
A1JJU H4  H4  H 0 1 N N N N N N 23.656 5.289  0.609  -1.121 -2.359 -2.118 H4  A1JJU 32 
A1JJU H5  H5  H 0 1 N N N N N N 25.585 6.406  -0.420 -3.499 -2.845 -2.520 H5  A1JJU 33 
A1JJU H6  H6  H 0 1 N N N N N N 20.940 1.417  4.975  4.833  -4.157 0.905  H6  A1JJU 34 
A1JJU H7  H7  H 0 1 N N N N N N 17.527 5.738  3.345  3.778  1.310  0.105  H7  A1JJU 35 
A1JJU H8  H8  H 0 1 N N N N N N 19.618 7.774  0.792  -0.007 1.645  -0.666 H8  A1JJU 36 
A1JJU H9  H9  H 0 1 N N N N N N 17.336 4.362  1.406  2.328  2.169  1.924  H9  A1JJU 37 
A1JJU H10 H10 H 0 1 N N N N N N 17.302 5.801  0.331  1.360  3.065  0.730  H10 A1JJU 38 
A1JJU H11 H11 H 0 1 N N N N N N 15.283 7.428  0.567  2.389  4.943  -0.558 H11 A1JJU 39 
A1JJU H12 H12 H 0 1 N N N N N N 13.946 6.961  1.672  4.091  5.384  -0.280 H12 A1JJU 40 
A1JJU H13 H13 H 0 1 N N N N N N 15.374 8.689  2.697  3.839  4.084  -2.377 H13 A1JJU 41 
A1JJU H14 H14 H 0 1 N N N N N N 15.477 7.142  3.605  4.808  3.188  -1.182 H14 A1JJU 42 
A1JJU H15 H15 H 0 1 N N N N N N 17.718 8.132  3.359  3.128  1.712  -2.254 H15 A1JJU 43 
A1JJU H16 H16 H 0 1 N N N N N N 17.516 8.199  1.575  1.827  2.798  -1.710 H16 A1JJU 44 
A1JJU H17 H17 H 0 1 N N N N N N 18.458 1.801  5.591  6.468  -2.206 1.006  H17 A1JJU 45 
A1JJU H18 H18 H 0 1 N N N N N N 17.640 3.918  4.272  5.120  -0.030 0.510  H18 A1JJU 46 
A1JJU H19 H19 H 0 1 N N N N N N 23.302 4.475  2.101  0.105  -3.442 -0.078 H19 A1JJU 47 
A1JJU H20 H20 H 0 1 N N N N N N 21.536 8.986  0.675  -2.236 0.682  0.690  H20 A1JJU 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 
A1JJU O2  S1  DOUB N N 1  
A1JJU C4  C3  DOUB Y N 2  
A1JJU C4  C10 SING Y N 3  
A1JJU S1  C10 SING N N 4  
A1JJU S1  O1  DOUB N N 5  
A1JJU S1  F1  SING N N 6  
A1JJU C3  C2  SING Y N 7  
A1JJU C10 C21 DOUB Y N 8  
A1JJU C2  C7  DOUB Y N 9  
A1JJU C21 C7  SING Y N 10 
A1JJU C7  C6  SING N N 11 
A1JJU C6  C5  DOUB Y N 12 
A1JJU C6  C20 SING Y N 13 
A1JJU C5  N3  SING Y N 14 
A1JJU C8  C1  SING N N 15 
A1JJU C8  C9  SING N N 16 
A1JJU C1  C11 SING N N 17 
A1JJU C11 C12 SING N N 18 
A1JJU C20 C19 DOUB Y N 19 
A1JJU C20 C14 SING Y N 20 
A1JJU N3  C9  SING N N 21 
A1JJU N3  C14 SING Y N 22 
A1JJU C9  C13 SING N N 23 
A1JJU C19 N2  SING Y N 24 
A1JJU C13 C12 SING N N 25 
A1JJU C14 C15 DOUB Y N 26 
A1JJU N2  C16 DOUB Y N 27 
A1JJU C15 C16 SING Y N 28 
A1JJU C15 C18 SING Y N 29 
A1JJU C16 N4  SING Y N 30 
A1JJU C18 C17 DOUB Y N 31 
A1JJU N4  C17 SING Y N 32 
A1JJU C4  H1  SING N N 33 
A1JJU C1  H2  SING N N 34 
A1JJU C1  H3  SING N N 35 
A1JJU C2  H4  SING N N 36 
A1JJU C3  H5  SING N N 37 
A1JJU N4  H6  SING N N 38 
A1JJU C9  H7  SING N N 39 
A1JJU C5  H8  SING N N 40 
A1JJU C8  H9  SING N N 41 
A1JJU C8  H10 SING N N 42 
A1JJU C11 H11 SING N N 43 
A1JJU C11 H12 SING N N 44 
A1JJU C12 H13 SING N N 45 
A1JJU C12 H14 SING N N 46 
A1JJU C13 H15 SING N N 47 
A1JJU C13 H16 SING N N 48 
A1JJU C17 H17 SING N N 49 
A1JJU C18 H18 SING N N 50 
A1JJU C19 H19 SING N N 51 
A1JJU C21 H20 SING N N 52 
# 
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 
A1JJU InChI            InChI                1.06  "InChI=1S/C21H20FN3O2S/c22-28(26,27)16-8-4-5-14(11-16)19-13-25(15-6-2-1-3-7-15)20-17-9-10-23-21(17)24-12-18(19)20/h4-5,8-13,15H,1-3,6-7H2,(H,23,24)" 
A1JJU InChIKey         InChI                1.06  HVHFAYSIIPDURH-UHFFFAOYSA-N                                                                                                                          
A1JJU SMILES_CANONICAL CACTVS               3.385 "F[S](=O)(=O)c1cccc(c1)c2cn(C3CCCCC3)c4c5cc[nH]c5ncc24"                                                                                              
A1JJU SMILES           CACTVS               3.385 "F[S](=O)(=O)c1cccc(c1)c2cn(C3CCCCC3)c4c5cc[nH]c5ncc24"                                                                                              
A1JJU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)S(=O)(=O)F)c2cn(c3c2cnc4c3cc[nH]4)C5CCCCC5"                                                                                              
A1JJU SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)S(=O)(=O)F)c2cn(c3c2cnc4c3cc[nH]4)C5CCCCC5"                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1JJU 
_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        "3-(3-cyclohexyl-3,8,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-5-yl)benzenesulfonyl fluoride" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JJU "Create component" 2025-07-16 PDBE 
A1JJU "Initial release"  2025-08-20 RCSB 
# 
