data_EX9
# 
_chem_comp.id                                    EX9 
_chem_comp.name                                  "3-(dimethylamino)-~{N}-[4-[4-(4-fluorophenyl)-5-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]cyclohexyl]propane-1-sulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H33 F N6 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-01-17 
_chem_comp.pdbx_modified_date                    2023-01-13 
_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                        524.653 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EX9 
_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        7QRB 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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.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 
EX9 N1  N1  N 0 1 N N N 30.880 38.016 26.480 -3.280  -1.329 1.237  N1  EX9 1  
EX9 C2  C1  C 0 1 Y N N 21.608 38.172 27.880 5.163   -0.123 -1.133 C2  EX9 2  
EX9 N3  N2  N 0 1 Y N N 24.304 38.329 25.457 2.190   -2.304 -0.923 N3  EX9 3  
EX9 C4  C2  C 0 1 Y N N 21.306 37.866 25.532 5.237   -2.534 -1.062 C4  EX9 4  
EX9 N4  N3  N 0 1 Y N N 21.663 33.945 29.629 3.465   4.162  0.024  N4  EX9 5  
EX9 C5  C3  C 0 1 Y N N 22.152 37.934 26.626 4.523   -1.344 -0.921 C5  EX9 6  
EX9 C6  C4  C 0 1 Y N N 23.601 37.705 26.481 3.090   -1.377 -0.548 C6  EX9 7  
EX9 O1  O1  O 0 1 N N N 32.632 39.381 27.514 -5.017  -2.726 0.259  O1  EX9 8  
EX9 S   S1  S 0 1 N N N 31.593 39.467 26.536 -4.888  -1.442 0.855  S   EX9 9  
EX9 O   O2  O 0 1 N N N 30.560 40.435 26.698 -5.559  -1.127 2.067  O   EX9 10 
EX9 C12 C5  C 0 1 N N N 32.339 39.742 24.940 -5.152  -0.138 -0.378 C12 EX9 11 
EX9 C13 C6  C 0 1 N N N 33.902 39.834 24.968 -6.618  -0.140 -0.816 C13 EX9 12 
EX9 C14 C7  C 0 1 N N N 34.376 41.302 24.971 -6.842  0.959  -1.856 C14 EX9 13 
EX9 N2  N4  N 0 1 N N N 35.720 41.492 25.563 -8.249  0.957  -2.276 N2  EX9 14 
EX9 C16 C8  C 0 1 N N N 36.745 41.725 24.534 -9.131  1.342  -1.166 C16 EX9 15 
EX9 C15 C9  C 0 1 N N N 35.738 42.582 26.562 -8.453  1.833  -3.438 C15 EX9 16 
EX9 C11 C10 C 0 1 N N N 29.949 37.512 27.501 -2.768  -0.129 1.902  C11 EX9 17 
EX9 C10 C11 C 0 1 N N N 28.845 38.531 27.748 -1.656  -0.521 2.876  C10 EX9 18 
EX9 C9  C12 C 0 1 N N N 27.599 37.893 28.342 -0.521  -1.201 2.108  C9  EX9 19 
EX9 C17 C13 C 0 1 N N N 29.366 36.193 27.039 -2.212  0.837  0.854  C17 EX9 20 
EX9 C18 C14 C 0 1 N N N 28.028 36.398 26.353 -1.077  0.157  0.085  C18 EX9 21 
EX9 C8  C15 C 0 1 N N N 27.022 36.830 27.407 0.035   -0.235 1.059  C8  EX9 22 
EX9 N   N5  N 0 1 Y N N 25.744 37.275 26.801 1.122   -0.886 0.323  N   EX9 23 
EX9 C19 C16 C 0 1 Y N N 25.561 38.055 25.685 1.026   -2.016 -0.410 C19 EX9 24 
EX9 C1  C17 C 0 1 Y N N 20.249 38.350 28.041 6.498   -0.098 -1.479 C1  EX9 25 
EX9 C3  C18 C 0 1 Y N N 19.944 38.028 25.683 6.575   -2.498 -1.398 C3  EX9 26 
EX9 C   C19 C 0 1 Y N N 19.455 38.283 26.937 7.205   -1.283 -1.613 C   EX9 27 
EX9 F   F1  F 0 1 N N N 18.128 38.533 27.078 8.514   -1.252 -1.942 F   EX9 28 
EX9 C7  C20 C 0 1 Y N N 24.468 37.023 27.309 2.429   -0.459 0.251  C7  EX9 29 
EX9 C20 C21 C 0 1 Y N N 24.182 36.168 28.497 3.007   0.734  0.893  C20 EX9 30 
EX9 C26 C22 C 0 1 Y N N 24.957 36.330 29.650 3.559   0.668  2.177  C26 EX9 31 
EX9 C25 C23 C 0 1 Y N N 24.643 35.583 30.772 4.091   1.812  2.741  C25 EX9 32 
EX9 N5  N6  N 0 1 Y N N 23.602 34.737 30.850 4.077   2.968  2.109  N5  EX9 33 
EX9 C22 C24 C 0 1 Y N N 22.846 34.617 29.747 3.578   3.096  0.886  C22 EX9 34 
EX9 C23 C25 C 0 1 Y N N 21.181 34.152 28.356 2.859   3.762  -1.137 C23 EX9 35 
EX9 C24 C26 C 0 1 Y N N 22.024 34.953 27.661 2.565   2.453  -1.070 C24 EX9 36 
EX9 C21 C27 C 0 1 Y N N 23.104 35.266 28.534 3.024   1.981  0.234  C21 EX9 37 
EX9 H1  H1  H 0 1 N N N 30.372 37.998 25.619 -2.679  -2.060 1.025  H1  EX9 38 
EX9 H2  H2  H 0 1 N N N 22.257 38.219 28.742 4.614   0.801  -1.029 H2  EX9 39 
EX9 H3  H3  H 0 1 N N N 21.717 37.684 24.550 4.747   -3.482 -0.895 H3  EX9 40 
EX9 H4  H4  H 0 1 N N N 21.224 33.398 30.342 3.766   5.064  0.213  H4  EX9 41 
EX9 H5  H5  H 0 1 N N N 31.945 40.685 24.533 -4.905  0.830  0.058  H5  EX9 42 
EX9 H6  H6  H 0 1 N N N 32.054 38.910 24.279 -4.515  -0.321 -1.243 H6  EX9 43 
EX9 H7  H7  H 0 1 N N N 34.274 39.335 25.875 -6.866  -1.108 -1.252 H7  EX9 44 
EX9 H8  H8  H 0 1 N N N 34.307 39.328 24.079 -7.256  0.042  0.049  H8  EX9 45 
EX9 H9  H9  H 0 1 N N N 34.400 41.661 23.932 -6.594  1.927  -1.420 H9  EX9 46 
EX9 H10 H10 H 0 1 N N N 33.655 41.899 25.548 -6.204  0.777  -2.721 H10 EX9 47 
EX9 H12 H12 H 0 1 N N N 37.725 41.861 25.016 -8.870  2.343  -0.825 H12 EX9 48 
EX9 H13 H13 H 0 1 N N N 36.787 40.860 23.856 -10.167 1.332  -1.505 H13 EX9 49 
EX9 H14 H14 H 0 1 N N N 36.490 42.629 23.961 -9.010  0.635  -0.345 H14 EX9 50 
EX9 H15 H15 H 0 1 N N N 34.967 42.394 27.324 -7.839  1.484  -4.268 H15 EX9 51 
EX9 H16 H16 H 0 1 N N N 36.727 42.622 27.043 -9.503  1.813  -3.728 H16 EX9 52 
EX9 H17 H17 H 0 1 N N N 35.534 43.540 26.062 -8.167  2.852  -3.179 H17 EX9 53 
EX9 H18 H18 H 0 1 N N N 30.494 37.348 28.442 -3.577  0.356  2.450  H18 EX9 54 
EX9 H19 H19 H 0 1 N N N 29.218 39.296 28.445 -1.275  0.373  3.371  H19 EX9 55 
EX9 H20 H20 H 0 1 N N N 28.579 39.005 26.791 -2.052  -1.208 3.623  H20 EX9 56 
EX9 H21 H21 H 0 1 N N N 26.842 38.673 28.509 0.272   -1.480 2.802  H21 EX9 57 
EX9 H22 H22 H 0 1 N N N 27.859 37.423 29.302 -0.902  -2.094 1.613  H22 EX9 58 
EX9 H23 H23 H 0 1 N N N 29.226 35.537 27.911 -3.005  1.116  0.160  H23 EX9 59 
EX9 H24 H24 H 0 1 N N N 30.063 35.720 26.332 -1.831  1.730  1.349  H24 EX9 60 
EX9 H25 H25 H 0 1 N N N 28.119 37.177 25.582 -1.458  -0.737 -0.410 H25 EX9 61 
EX9 H26 H26 H 0 1 N N N 27.700 35.458 25.887 -0.681  0.845  -0.661 H26 EX9 62 
EX9 H27 H27 H 0 1 N N N 26.804 35.946 28.024 0.416   0.658  1.554  H27 EX9 63 
EX9 H28 H28 H 0 1 N N N 26.371 38.405 25.062 0.124   -2.594 -0.549 H28 EX9 64 
EX9 H29 H29 H 0 1 N N N 19.826 38.538 29.017 6.994   0.847  -1.648 H29 EX9 65 
EX9 H30 H30 H 0 1 N N N 19.280 37.956 24.834 7.128   -3.419 -1.507 H30 EX9 66 
EX9 H31 H31 H 0 1 N N N 25.784 37.024 29.664 3.569   -0.265 2.721  H31 EX9 67 
EX9 H32 H32 H 0 1 N N N 25.276 35.687 31.641 4.516   1.760  3.733  H32 EX9 68 
EX9 H33 H33 H 0 1 N N N 20.263 33.736 27.968 2.649   4.404  -1.980 H33 EX9 69 
EX9 H34 H34 H 0 1 N N N 21.901 35.289 26.642 2.084   1.862  -1.835 H34 EX9 70 
# 
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 
EX9 C16 N2  SING N N 1  
EX9 C12 C13 SING N N 2  
EX9 C12 S   SING N N 3  
EX9 C13 C14 SING N N 4  
EX9 C14 N2  SING N N 5  
EX9 N3  C19 DOUB Y N 6  
EX9 N3  C6  SING Y N 7  
EX9 C4  C3  DOUB Y N 8  
EX9 C4  C5  SING Y N 9  
EX9 N2  C15 SING N N 10 
EX9 C3  C   SING Y N 11 
EX9 C19 N   SING Y N 12 
EX9 C18 C17 SING N N 13 
EX9 C18 C8  SING N N 14 
EX9 N1  S   SING N N 15 
EX9 N1  C11 SING N N 16 
EX9 C6  C5  SING N N 17 
EX9 C6  C7  DOUB Y N 18 
EX9 S   O   DOUB N N 19 
EX9 S   O1  DOUB N N 20 
EX9 C5  C2  DOUB Y N 21 
EX9 N   C7  SING Y N 22 
EX9 N   C8  SING N N 23 
EX9 C   F   SING N N 24 
EX9 C   C1  DOUB Y N 25 
EX9 C17 C11 SING N N 26 
EX9 C7  C20 SING N N 27 
EX9 C8  C9  SING N N 28 
EX9 C11 C10 SING N N 29 
EX9 C24 C23 DOUB Y N 30 
EX9 C24 C21 SING Y N 31 
EX9 C10 C9  SING N N 32 
EX9 C2  C1  SING Y N 33 
EX9 C23 N4  SING Y N 34 
EX9 C20 C21 DOUB Y N 35 
EX9 C20 C26 SING Y N 36 
EX9 C21 C22 SING Y N 37 
EX9 N4  C22 SING Y N 38 
EX9 C26 C25 DOUB Y N 39 
EX9 C22 N5  DOUB Y N 40 
EX9 C25 N5  SING Y N 41 
EX9 N1  H1  SING N N 42 
EX9 C2  H2  SING N N 43 
EX9 C4  H3  SING N N 44 
EX9 N4  H4  SING N N 45 
EX9 C12 H5  SING N N 46 
EX9 C12 H6  SING N N 47 
EX9 C13 H7  SING N N 48 
EX9 C13 H8  SING N N 49 
EX9 C14 H9  SING N N 50 
EX9 C14 H10 SING N N 51 
EX9 C16 H12 SING N N 52 
EX9 C16 H13 SING N N 53 
EX9 C16 H14 SING N N 54 
EX9 C15 H15 SING N N 55 
EX9 C15 H16 SING N N 56 
EX9 C15 H17 SING N N 57 
EX9 C11 H18 SING N N 58 
EX9 C10 H19 SING N N 59 
EX9 C10 H20 SING N N 60 
EX9 C9  H21 SING N N 61 
EX9 C9  H22 SING N N 62 
EX9 C17 H23 SING N N 63 
EX9 C17 H24 SING N N 64 
EX9 C18 H25 SING N N 65 
EX9 C18 H26 SING N N 66 
EX9 C8  H27 SING N N 67 
EX9 C19 H28 SING N N 68 
EX9 C1  H29 SING N N 69 
EX9 C3  H30 SING N N 70 
EX9 C26 H31 SING N N 71 
EX9 C25 H32 SING N N 72 
EX9 C23 H33 SING N N 73 
EX9 C24 H34 SING N N 74 
# 
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 
EX9 InChI            InChI                1.06  "InChI=1S/C27H33FN6O2S/c1-33(2)16-3-17-37(35,36)32-21-8-10-22(11-9-21)34-18-31-25(19-4-6-20(28)7-5-19)26(34)23-12-14-29-27-24(23)13-15-30-27/h4-7,12-15,18,21-22,32H,3,8-11,16-17H2,1-2H3,(H,29,30)/t21-,22+" 
EX9 InChIKey         InChI                1.06  MGIRTYSYARWCQY-SZPZYZBQSA-N                                                                                                                                                                                   
EX9 SMILES_CANONICAL CACTVS               3.385 "CN(C)CCC[S](=O)(=O)N[C@H]1CC[C@H](CC1)n2cnc(c3ccc(F)cc3)c2c4ccnc5[nH]ccc45"                                                                                                                                  
EX9 SMILES           CACTVS               3.385 "CN(C)CCC[S](=O)(=O)N[CH]1CC[CH](CC1)n2cnc(c3ccc(F)cc3)c2c4ccnc5[nH]ccc45"                                                                                                                                    
EX9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)CCCS(=O)(=O)NC1CCC(CC1)n2cnc(c2c3ccnc4c3cc[nH]4)c5ccc(cc5)F"                                                                                                                                            
EX9 SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C)CCCS(=O)(=O)NC1CCC(CC1)n2cnc(c2c3ccnc4c3cc[nH]4)c5ccc(cc5)F"                                                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           EX9 
_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-(dimethylamino)-~{N}-[4-[4-(4-fluorophenyl)-5-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]cyclohexyl]propane-1-sulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
EX9 "Create component"  2022-01-17 PDBE 
EX9 "Modify descriptor" 2022-08-22 RCSB 
EX9 "Initial release"   2023-01-18 RCSB 
# 
