data_X9J
#

_chem_comp.id                                   X9J
_chem_comp.name                                 "3-tert-butyl-N-({2-fluoro-4-[2-(1-methyl-1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl}methyl)-1,2,4-oxadiazole-5-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C24 H23 F N8 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-12-07
_chem_comp.pdbx_modified_date                   2021-05-14
_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                       474.490
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    X9J
_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       7KXL
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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
X9J  C2   C1   C  0  1  Y  N  N  -15.778   7.089  -14.725   1.199   3.168   1.012  C2   X9J   1  
X9J  C3   C2   C  0  1  Y  N  N  -15.382   6.256  -15.806   2.019   2.483   0.116  C3   X9J   2  
X9J  C7   C3   C  0  1  Y  N  N  -14.831   7.716  -13.922  -0.152   3.283   0.759  C7   X9J   3  
X9J  C8   C4   C  0  1  N  N  N  -12.363   8.170  -13.335  -2.172   2.853  -0.654  C8   X9J   4  
X9J  C9   C5   C  0  1  N  N  N  -13.287   8.352  -11.028  -4.185   1.502  -0.412  C9   X9J   5  
X9J  C10  C6   C  0  1  Y  N  N  -13.804   9.215   -9.933  -4.872   0.250  -0.014  C10  X9J   6  
X9J  C13  C7   C  0  1  Y  N  N  -14.295  10.897   -8.671  -6.321  -1.247   0.369  C13  X9J   7  
X9J  C16  C8   C  0  1  N  N  N  -14.297  12.273   -8.018  -7.623  -1.998   0.480  C16  X9J   8  
X9J  C19  C9   C  0  1  N  N  N  -15.223  12.336   -6.800  -8.248  -2.144  -0.909  C19  X9J   9  
X9J  C21  C10  C  0  1  Y  N  N  -16.393   5.645  -16.700   3.472   2.356   0.384  C21  X9J  10  
X9J  C22  C11  C  0  1  Y  N  N  -17.654   5.295  -16.182   4.244   3.474   0.709  C22  X9J  11  
X9J  N29  N1   N  0  1  Y  N  N  -15.150   5.684  -18.957   3.690  -0.171   0.046  N29  X9J  12  
X9J  C30  C12  C  0  1  Y  N  N  -14.692   5.488  -21.371   4.792  -2.440  -0.092  C30  X9J  13  
X9J  C31  C13  C  0  1  Y  N  N  -13.371   5.862  -21.408   5.882  -3.279  -0.006  C31  X9J  14  
X9J  C34  C14  C  0  1  Y  N  N  -15.132   5.245  -22.690   3.677  -3.237  -0.429  C34  X9J  15  
X9J  C35  C15  C  0  1  N  N  N  -11.675   6.149  -23.236   6.286  -5.731  -0.302  C35  X9J  16  
X9J  N1   N2   N  0  1  N  N  N  -12.837   8.934  -12.166  -2.851   1.616  -0.260  N1   X9J  17  
X9J  C4   C16  C  0  1  Y  N  N  -14.020   6.122  -16.089   1.467   1.916  -1.031  C4   X9J  18  
X9J  C5   C17  C  0  1  Y  N  N  -13.086   6.763  -15.280   0.112   2.037  -1.275  C5   X9J  19  
X9J  C6   C18  C  0  1  Y  N  N  -13.466   7.529  -14.175  -0.695   2.724  -0.383  C6   X9J  20  
X9J  O11  O1   O  0  1  N  N  N  -13.333   7.139  -10.917  -4.825   2.425  -0.875  O11  X9J  21  
X9J  N12  N3   N  0  1  Y  N  N  -13.545  10.506   -9.737  -6.162  -0.003  -0.105  N12  X9J  22  
X9J  N14  N4   N  0  1  Y  N  N  -15.024   9.858   -8.343  -5.147  -1.689   0.715  N14  X9J  23  
X9J  O15  O2   O  0  1  Y  N  N  -14.773   8.885   -9.055  -4.299  -0.848   0.502  O15  X9J  24  
X9J  C17  C19  C  0  1  N  N  N  -12.888  12.650   -7.543  -7.363  -3.385   1.071  C17  X9J  25  
X9J  C18  C20  C  0  1  N  N  N  -14.766  13.345   -9.013  -8.579  -1.227   1.392  C18  X9J  26  
X9J  F20  F1   F  0  1  N  N  N  -11.785   6.596  -15.570  -0.425   1.490  -2.388  F20  X9J  27  
X9J  C23  C21  C  0  1  Y  N  N  -18.634   4.839  -17.060   5.595   3.316   0.952  C23  X9J  28  
X9J  N24  N5   N  0  1  Y  N  N  -18.421   4.718  -18.360   6.174   2.136   0.884  N24  X9J  29  
X9J  C25  C22  C  0  1  Y  N  N  -16.191   5.492  -18.105   4.109   1.113   0.325  C25  X9J  30  
X9J  C26  C23  C  0  1  Y  N  N  -17.254   4.992  -18.894   5.490   1.034   0.580  C26  X9J  31  
X9J  N27  N6   N  0  1  Y  N  N  -16.794   4.931  -20.188   5.842  -0.263   0.450  N27  X9J  32  
X9J  C28  C24  C  0  1  Y  N  N  -15.522   5.385  -20.175   4.790  -0.980   0.132  C28  X9J  33  
X9J  N32  N7   N  0  1  Y  N  N  -13.009   5.828  -22.705   5.455  -4.525  -0.281  N32  X9J  34  
X9J  N33  N8   N  0  1  Y  N  N  -14.113   5.467  -23.468   4.081  -4.473  -0.541  N33  X9J  35  
X9J  H1   H1   H  0  1  N  N  N  -16.829   7.237  -14.524   1.621   3.605   1.905  H1   X9J  36  
X9J  H2   H2   H  0  1  N  N  N  -15.148   8.346  -13.104  -0.788   3.811   1.455  H2   X9J  37  
X9J  H3   H3   H  0  1  N  N  N  -11.700   7.370  -12.974  -2.333   3.034  -1.717  H3   X9J  38  
X9J  H4   H4   H  0  1  N  N  N  -11.794   8.854  -13.982  -2.575   3.687  -0.079  H4   X9J  39  
X9J  H5   H5   H  0  1  N  N  N  -14.914  11.578   -6.065  -7.566  -2.693  -1.558  H5   X9J  40  
X9J  H6   H6   H  0  1  N  N  N  -15.162  13.335   -6.344  -9.189  -2.687  -0.828  H6   X9J  41  
X9J  H7   H7   H  0  1  N  N  N  -16.258  12.140   -7.116  -8.433  -1.156  -1.329  H7   X9J  42  
X9J  H8   H8   H  0  1  N  N  N  -17.858   5.378  -15.125   3.789   4.452   0.769  H8   X9J  43  
X9J  H9   H9   H  0  1  N  N  N  -14.240   6.004  -18.694   2.787  -0.448  -0.178  H9   X9J  44  
X9J  H10  H10  H  0  1  N  N  N  -12.748   6.129  -20.567   6.894  -2.989   0.238  H10  X9J  45  
X9J  H11  H11  H  0  1  N  N  N  -16.121   4.935  -22.994   2.665  -2.885  -0.569  H11  X9J  46  
X9J  H12  H12  H  0  1  N  N  N  -11.685   6.059  -24.332   6.295  -6.183   0.690  H12  X9J  47  
X9J  H13  H13  H  0  1  N  N  N  -11.406   7.178  -22.955   5.878  -6.441  -1.021  H13  X9J  48  
X9J  H14  H14  H  0  1  N  N  N  -10.936   5.450  -22.818   7.304  -5.466  -0.590  H14  X9J  49  
X9J  H15  H15  H  0  1  N  N  N  -12.826   9.933  -12.216  -2.340   0.879   0.109  H15  X9J  50  
X9J  H16  H16  H  0  1  N  N  N  -13.695   5.526  -16.929   2.098   1.384  -1.729  H16  X9J  51  
X9J  H17  H17  H  0  1  N  N  N  -12.528  11.896   -6.827  -6.917  -3.282   2.060  H17  X9J  52  
X9J  H18  H18  H  0  1  N  N  N  -12.208  12.690   -8.407  -8.304  -3.928   1.151  H18  X9J  53  
X9J  H19  H19  H  0  1  N  N  N  -12.917  13.635   -7.054  -6.681  -3.935   0.421  H19  X9J  54  
X9J  H20  H20  H  0  1  N  N  N  -14.760  14.329   -8.522  -8.765  -0.239   0.971  H20  X9J  55  
X9J  H21  H21  H  0  1  N  N  N  -14.088  13.363   -9.879  -9.521  -1.770   1.472  H21  X9J  56  
X9J  H22  H22  H  0  1  N  N  N  -15.786  13.110   -9.351  -8.134  -1.123   2.381  H22  X9J  57  
X9J  H23  H23  H  0  1  N  N  N  -19.604   4.574  -16.665   6.191   4.181   1.203  H23  X9J  58  
#   #
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
X9J  N33  N32  SING  Y  N   1  
X9J  N33  C34  DOUB  Y  N   2  
X9J  C35  N32  SING  N  N   3  
X9J  N32  C31  SING  Y  N   4  
X9J  C34  C30  SING  Y  N   5  
X9J  C31  C30  DOUB  Y  N   6  
X9J  C30  C28  SING  N  N   7  
X9J  N27  C28  DOUB  Y  N   8  
X9J  N27  C26  SING  Y  N   9  
X9J  C28  N29  SING  Y  N  10  
X9J  N29  C25  SING  Y  N  11  
X9J  C26  N24  DOUB  Y  N  12  
X9J  C26  C25  SING  Y  N  13  
X9J  N24  C23  SING  Y  N  14  
X9J  C25  C21  DOUB  Y  N  15  
X9J  C23  C22  DOUB  Y  N  16  
X9J  C21  C22  SING  Y  N  17  
X9J  C21  C3   SING  N  N  18  
X9J  C4   C3   DOUB  Y  N  19  
X9J  C4   C5   SING  Y  N  20  
X9J  C3   C2   SING  Y  N  21  
X9J  F20  C5   SING  N  N  22  
X9J  C5   C6   DOUB  Y  N  23  
X9J  C2   C7   DOUB  Y  N  24  
X9J  C6   C7   SING  Y  N  25  
X9J  C6   C8   SING  N  N  26  
X9J  C8   N1   SING  N  N  27  
X9J  N1   C9   SING  N  N  28  
X9J  C9   O11  DOUB  N  N  29  
X9J  C9   C10  SING  N  N  30  
X9J  C10  N12  DOUB  Y  N  31  
X9J  C10  O15  SING  Y  N  32  
X9J  N12  C13  SING  Y  N  33  
X9J  O15  N14  SING  Y  N  34  
X9J  C18  C16  SING  N  N  35  
X9J  C13  N14  DOUB  Y  N  36  
X9J  C13  C16  SING  N  N  37  
X9J  C16  C17  SING  N  N  38  
X9J  C16  C19  SING  N  N  39  
X9J  C2   H1   SING  N  N  40  
X9J  C7   H2   SING  N  N  41  
X9J  C8   H3   SING  N  N  42  
X9J  C8   H4   SING  N  N  43  
X9J  C19  H5   SING  N  N  44  
X9J  C19  H6   SING  N  N  45  
X9J  C19  H7   SING  N  N  46  
X9J  C22  H8   SING  N  N  47  
X9J  N29  H9   SING  N  N  48  
X9J  C31  H10  SING  N  N  49  
X9J  C34  H11  SING  N  N  50  
X9J  C35  H12  SING  N  N  51  
X9J  C35  H13  SING  N  N  52  
X9J  C35  H14  SING  N  N  53  
X9J  N1   H15  SING  N  N  54  
X9J  C4   H16  SING  N  N  55  
X9J  C17  H17  SING  N  N  56  
X9J  C17  H18  SING  N  N  57  
X9J  C17  H19  SING  N  N  58  
X9J  C18  H20  SING  N  N  59  
X9J  C18  H21  SING  N  N  60  
X9J  C18  H22  SING  N  N  61  
X9J  C23  H23  SING  N  N  62  
#   #
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
X9J  SMILES            ACDLabs               12.01  "c2cc(CNC(=O)c1nc(no1)C(C)(C)C)c(cc2c3ccnc5c3nc(c4cn(C)nc4)n5)F"  
X9J  InChI             InChI                 1.03   "InChI=1S/C24H23FN8O2/c1-24(2,3)23-31-22(35-32-23)21(34)27-10-14-6-5-13(9-17(14)25)16-7-8-26-20-18(16)29-19(30-20)15-11-28-33(4)12-15/h5-9,11-12H,10H2,1-4H3,(H,27,34)(H,26,29,30)"  
X9J  InChIKey          InChI                 1.03   KHIWVHWOVLFXIZ-UHFFFAOYSA-N  
X9J  SMILES_CANONICAL  CACTVS                3.385  "Cn1cc(cn1)c2[nH]c3c(nccc3c4ccc(CNC(=O)c5onc(n5)C(C)(C)C)c(F)c4)n2"  
X9J  SMILES            CACTVS                3.385  "Cn1cc(cn1)c2[nH]c3c(nccc3c4ccc(CNC(=O)c5onc(n5)C(C)(C)C)c(F)c4)n2"  
X9J  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)(C)c1nc(on1)C(=O)NCc2ccc(cc2F)c3ccnc4c3[nH]c(n4)c5cnn(c5)C"  
X9J  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)(C)c1nc(on1)C(=O)NCc2ccc(cc2F)c3ccnc4c3[nH]c(n4)c5cnn(c5)C"  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
X9J  "SYSTEMATIC NAME"  ACDLabs               12.01  "3-tert-butyl-N-({2-fluoro-4-[2-(1-methyl-1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl}methyl)-1,2,4-oxadiazole-5-carboxamide"  
X9J  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "3-~{tert}-butyl-~{N}-[[2-fluoranyl-4-[2-(1-methylpyrazol-4-yl)-1~{H}-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
X9J  "Create component"  2020-12-07  RCSB  
X9J  "Initial release"   2021-05-19  RCSB  
##
