data_X9Y
#

_chem_comp.id                                   X9Y
_chem_comp.name                                 "3-tert-butyl-N-[(5R)-2-{2-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl}-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C32 H38 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                       566.697
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    X9Y
_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       7KXQ
_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
X9Y  C1   C1   C  0  1  Y  N  N  20.497   6.126   3.391  -1.088   2.993   0.253  C1   X9Y   1  
X9Y  C2   C2   C  0  1  Y  N  N  21.857   5.998   3.140  -0.506   3.896  -0.636  C2   X9Y   2  
X9Y  C3   C3   C  0  1  Y  N  N  20.090   6.968   4.414  -0.288   2.068   0.925  C3   X9Y   3  
X9Y  N6   N1   N  0  1  N  N  N  22.786   8.840   7.008   3.711   1.726   0.206  N6   X9Y   4  
X9Y  C7   C4   C  0  1  Y  N  N  17.307   4.595   2.043  -4.573   4.196   1.011  C7   X9Y   5  
X9Y  C8   C5   C  0  1  Y  N  N  19.697   5.411   1.099  -3.319   1.840   0.419  C8   X9Y   6  
X9Y  C9   C6   C  0  1  Y  N  N  18.701   4.892   0.309  -4.704   1.918   0.651  C9   X9Y   7  
X9Y  C10  C7   C  0  1  Y  N  N  20.436   5.387  -0.914  -4.120  -0.172   0.209  C10  X9Y   8  
X9Y  C11  C8   C  0  1  Y  N  N  21.259   5.609  -2.081  -4.194  -1.629  -0.024  C11  X9Y   9  
X9Y  C12  C9   C  0  1  Y  N  N  22.328   6.539  -2.153  -5.332  -2.447   0.143  C12  X9Y  10  
X9Y  C13  C10  C  0  1  Y  N  N  21.141   5.066  -3.349  -3.166  -2.441  -0.452  C13  X9Y  11  
X9Y  C14  C11  C  0  1  N  N  N  22.402   5.431  -5.532  -2.895  -4.880  -0.949  C14  X9Y  12  
X9Y  C15  C12  C  0  1  N  N  N  22.894   7.409  -1.083  -6.694  -1.986   0.593  C15  X9Y  13  
X9Y  C16  C13  C  0  1  Y  N  N  22.807   6.624   3.933   0.860   3.864  -0.843  C16  X9Y  14  
X9Y  C19  C14  C  0  1  N  N  N  24.281   6.432   3.629   1.489   4.844  -1.812  C19  X9Y  15  
X9Y  C20  C15  C  0  1  N  N  N  24.203   9.197   5.040   3.753   4.174   0.223  C20  X9Y  16  
X9Y  C21  C16  C  0  1  N  N  N  24.960   7.689   3.129   2.299   5.866  -1.010  C21  X9Y  17  
X9Y  C22  C17  C  0  1  N  N  N  25.372   8.621   4.256   3.697   5.351  -0.731  C22  X9Y  18  
X9Y  C24  C18  C  0  1  Y  N  N  21.887   9.066   9.196   4.314  -0.650   0.152  C24  X9Y  19  
X9Y  C27  C19  C  0  1  N  N  N  20.754  13.051  10.162   6.278  -4.280  -0.788  C27  X9Y  20  
X9Y  C30  C20  C  0  1  N  N  N  23.870   5.540  -5.787  -2.895  -5.905   0.187  C30  X9Y  21  
X9Y  C31  C21  C  0  1  N  N  N  21.590   6.408  -6.333  -3.547  -5.493  -2.190  C31  X9Y  22  
X9Y  C32  C22  C  0  1  N  N  N  20.199   4.048  -3.888  -1.758  -2.007  -0.766  C32  X9Y  23  
X9Y  C4   C23  C  0  1  Y  N  N  21.021   7.603   5.219   1.075   2.051   0.707  C4   X9Y  24  
X9Y  C5   C24  C  0  1  Y  N  N  19.504   5.509   2.481  -2.550   3.019   0.489  C5   X9Y  25  
X9Y  C6   C25  C  0  1  Y  N  N  18.257   5.102   2.939  -3.208   4.210   0.798  C6   X9Y  26  
X9Y  N1   N2   N  0  1  Y  N  N  17.505   4.480   0.722  -5.271   3.079   0.935  N1   X9Y  27  
X9Y  N2   N3   N  0  1  Y  N  N  19.162   4.902  -0.977  -5.186   0.633   0.512  N2   X9Y  28  
X9Y  N3   N4   N  0  1  Y  N  N  20.799   5.734   0.316  -3.024   0.547   0.153  N3   X9Y  29  
X9Y  N4   N5   N  0  1  Y  N  N  22.840   6.544  -3.381  -4.999  -3.672  -0.161  N4   X9Y  30  
X9Y  N5   N6   N  0  1  Y  N  N  22.125   5.624  -4.096  -3.651  -3.694  -0.535  N5   X9Y  31  
X9Y  C17  C26  C  0  1  Y  N  N  22.387   7.454   4.991   1.642   2.952  -0.180  C17  X9Y  32  
X9Y  C18  C27  C  0  1  N  N  R  23.407   8.174   5.859   3.139   2.924  -0.413  C18  X9Y  33  
X9Y  C23  C28  C  0  1  N  N  N  22.377   8.204   8.112   3.735   0.562  -0.474  C23  X9Y  34  
X9Y  O1   O1   O  0  1  N  N  N  22.376   6.976   8.230   3.283   0.507  -1.600  O1   X9Y  35  
X9Y  N7   N7   N  0  1  Y  N  N  22.112  10.351   9.395   4.404  -1.848  -0.389  N7   X9Y  36  
X9Y  C25  C29  C  0  1  Y  N  N  21.452  10.702  10.535   4.997  -2.619   0.535  C25  X9Y  37  
X9Y  N8   N8   N  0  1  Y  N  N  20.822   9.682  11.019   5.236  -1.873   1.574  N8   X9Y  38  
X9Y  O2   O2   O  0  1  Y  N  N  21.079   8.583  10.163   4.852  -0.739   1.378  O2   X9Y  39  
X9Y  C26  C30  C  0  1  N  N  N  21.442  12.093  11.135   5.327  -4.082   0.395  C26  X9Y  40  
X9Y  C28  C31  C  0  1  N  N  N  22.880  12.548  11.376   4.040  -4.874   0.152  C28  X9Y  41  
X9Y  C29  C32  C  0  1  N  N  N  20.680  12.082  12.460   5.997  -4.579   1.677  C29  X9Y  42  
X9Y  H1   H1   H  0  1  N  N  N  22.183   5.395   2.305  -1.118   4.615  -1.160  H1   X9Y  43  
X9Y  H2   H2   H  0  1  N  N  N  19.036   7.131   4.585  -0.734   1.367   1.615  H2   X9Y  44  
X9Y  H3   H3   H  0  1  N  N  N  22.660   9.831   6.964   4.072   1.770   1.105  H3   X9Y  45  
X9Y  H4   H4   H  0  1  N  N  N  16.355   4.277   2.441  -5.080   5.119   1.250  H4   X9Y  46  
X9Y  H5   H5   H  0  1  N  N  N  22.083   4.416  -5.811  -1.869  -4.594  -1.181  H5   X9Y  47  
X9Y  H6   H6   H  0  1  N  N  N  23.735   7.991  -1.489  -7.250  -1.605  -0.263  H6   X9Y  48  
X9Y  H7   H7   H  0  1  N  N  N  22.115   8.095  -0.719  -7.235  -2.825   1.033  H7   X9Y  49  
X9Y  H8   H8   H  0  1  N  N  N  23.249   6.783  -0.251  -6.583  -1.196   1.336  H8   X9Y  50  
X9Y  H9   H9   H  0  1  N  N  N  24.380   5.653   2.859   2.148   4.310  -2.496  H9   X9Y  51  
X9Y  H10  H10  H  0  1  N  N  N  24.787   6.105   4.549   0.708   5.352  -2.377  H10  X9Y  52  
X9Y  H11  H11  H  0  1  N  N  N  24.597   9.956   5.732   4.792   3.971   0.481  H11  X9Y  53  
X9Y  H12  H12  H  0  1  N  N  N  23.515   9.673   4.326   3.201   4.422   1.129  H12  X9Y  54  
X9Y  H13  H13  H  0  1  N  N  N  25.859   7.402   2.563   2.366   6.794  -1.577  H13  X9Y  55  
X9Y  H14  H14  H  0  1  N  N  N  24.265   8.225   2.466   1.794   6.061  -0.064  H14  X9Y  56  
X9Y  H15  H15  H  0  1  N  N  N  26.013   8.060   4.952   4.288   6.164  -0.311  H15  X9Y  57  
X9Y  H16  H16  H  0  1  N  N  N  25.943   9.456   3.823   4.150   5.051  -1.676  H16  X9Y  58  
X9Y  H17  H17  H  0  1  N  N  N  20.743  14.064  10.591   7.194  -3.716  -0.615  H17  X9Y  59  
X9Y  H18  H18  H  0  1  N  N  N  21.303  13.062   9.209   6.516  -5.339  -0.889  H18  X9Y  60  
X9Y  H19  H19  H  0  1  N  N  N  19.721  12.716   9.986   5.800  -3.926  -1.701  H19  X9Y  61  
X9Y  H20  H20  H  0  1  N  N  N  24.405   4.801  -5.173  -2.333  -6.787  -0.121  H20  X9Y  62  
X9Y  H21  H21  H  0  1  N  N  N  24.072   5.348  -6.851  -2.431  -5.469   1.071  H21  X9Y  63  
X9Y  H22  H22  H  0  1  N  N  N  24.213   6.552  -5.525  -3.921  -6.191   0.419  H22  X9Y  64  
X9Y  H23  H23  H  0  1  N  N  N  20.523   6.277  -6.100  -3.547  -4.762  -2.998  H23  X9Y  65  
X9Y  H24  H24  H  0  1  N  N  N  21.897   7.434  -6.080  -2.985  -6.375  -2.497  H24  X9Y  66  
X9Y  H25  H25  H  0  1  N  N  N  21.756   6.230  -7.406  -4.573  -5.778  -1.958  H25  X9Y  67  
X9Y  H26  H26  H  0  1  N  N  N  20.622   3.043  -3.743  -1.147  -2.072   0.134  H26  X9Y  68  
X9Y  H27  H27  H  0  1  N  N  N  19.238   4.121  -3.358  -1.341  -2.656  -1.536  H27  X9Y  69  
X9Y  H28  H28  H  0  1  N  N  N  20.040   4.227  -4.962  -1.767  -0.978  -1.125  H28  X9Y  70  
X9Y  H29  H29  H  0  1  N  N  N  20.683   8.223   6.036   1.698   1.337   1.225  H29  X9Y  71  
X9Y  H30  H30  H  0  1  N  N  N  18.019   5.177   3.990  -2.655   5.135   0.869  H30  X9Y  72  
X9Y  H31  H31  H  0  1  N  N  N  18.667   4.613  -1.797  -6.109   0.351   0.611  H31  X9Y  73  
X9Y  H33  H33  H  0  1  N  N  N  24.118   7.423   6.234   3.343   2.920  -1.483  H33  X9Y  74  
X9Y  H34  H34  H  0  1  N  N  N  23.371  11.857  12.076   4.279  -5.933   0.051  H34  X9Y  75  
X9Y  H35  H35  H  0  1  N  N  N  23.427  12.554  10.422   3.363  -4.733   0.994  H35  X9Y  76  
X9Y  H36  H36  H  0  1  N  N  N  22.877  13.562  11.803   3.563  -4.520  -0.762  H36  X9Y  77  
X9Y  H37  H37  H  0  1  N  N  N  21.173  11.393  13.162   6.914  -4.015   1.850  H37  X9Y  78  
X9Y  H38  H38  H  0  1  N  N  N  20.672  13.096  12.886   5.320  -4.438   2.519  H38  X9Y  79  
X9Y  H39  H39  H  0  1  N  N  N  19.646  11.749  12.286   6.236  -5.638   1.576  H39  X9Y  80  
#   #
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
X9Y  C31  C14  SING  N  N   1  
X9Y  C30  C14  SING  N  N   2  
X9Y  C14  N5   SING  N  N   3  
X9Y  N5   N4   SING  Y  N   4  
X9Y  N5   C13  SING  Y  N   5  
X9Y  C32  C13  SING  N  N   6  
X9Y  N4   C12  DOUB  Y  N   7  
X9Y  C13  C11  DOUB  Y  N   8  
X9Y  C12  C11  SING  Y  N   9  
X9Y  C12  C15  SING  N  N  10  
X9Y  C11  C10  SING  N  N  11  
X9Y  N2   C10  SING  Y  N  12  
X9Y  N2   C9   SING  Y  N  13  
X9Y  C10  N3   DOUB  Y  N  14  
X9Y  C9   N1   DOUB  Y  N  15  
X9Y  C9   C8   SING  Y  N  16  
X9Y  N3   C8   SING  Y  N  17  
X9Y  N1   C7   SING  Y  N  18  
X9Y  C8   C5   DOUB  Y  N  19  
X9Y  C7   C6   DOUB  Y  N  20  
X9Y  C5   C6   SING  Y  N  21  
X9Y  C5   C1   SING  N  N  22  
X9Y  C21  C19  SING  N  N  23  
X9Y  C21  C22  SING  N  N  24  
X9Y  C2   C1   DOUB  Y  N  25  
X9Y  C2   C16  SING  Y  N  26  
X9Y  C1   C3   SING  Y  N  27  
X9Y  C19  C16  SING  N  N  28  
X9Y  C16  C17  DOUB  Y  N  29  
X9Y  C22  C20  SING  N  N  30  
X9Y  C3   C4   DOUB  Y  N  31  
X9Y  C17  C4   SING  Y  N  32  
X9Y  C17  C18  SING  N  N  33  
X9Y  C20  C18  SING  N  N  34  
X9Y  C18  N6   SING  N  N  35  
X9Y  N6   C23  SING  N  N  36  
X9Y  C23  O1   DOUB  N  N  37  
X9Y  C23  C24  SING  N  N  38  
X9Y  C24  N7   DOUB  Y  N  39  
X9Y  C24  O2   SING  Y  N  40  
X9Y  N7   C25  SING  Y  N  41  
X9Y  C27  C26  SING  N  N  42  
X9Y  O2   N8   SING  Y  N  43  
X9Y  C25  N8   DOUB  Y  N  44  
X9Y  C25  C26  SING  N  N  45  
X9Y  C26  C28  SING  N  N  46  
X9Y  C26  C29  SING  N  N  47  
X9Y  C2   H1   SING  N  N  48  
X9Y  C3   H2   SING  N  N  49  
X9Y  N6   H3   SING  N  N  50  
X9Y  C7   H4   SING  N  N  51  
X9Y  C14  H5   SING  N  N  52  
X9Y  C15  H6   SING  N  N  53  
X9Y  C15  H7   SING  N  N  54  
X9Y  C15  H8   SING  N  N  55  
X9Y  C19  H9   SING  N  N  56  
X9Y  C19  H10  SING  N  N  57  
X9Y  C20  H11  SING  N  N  58  
X9Y  C20  H12  SING  N  N  59  
X9Y  C21  H13  SING  N  N  60  
X9Y  C21  H14  SING  N  N  61  
X9Y  C22  H15  SING  N  N  62  
X9Y  C22  H16  SING  N  N  63  
X9Y  C27  H17  SING  N  N  64  
X9Y  C27  H18  SING  N  N  65  
X9Y  C27  H19  SING  N  N  66  
X9Y  C30  H20  SING  N  N  67  
X9Y  C30  H21  SING  N  N  68  
X9Y  C30  H22  SING  N  N  69  
X9Y  C31  H23  SING  N  N  70  
X9Y  C31  H24  SING  N  N  71  
X9Y  C31  H25  SING  N  N  72  
X9Y  C32  H26  SING  N  N  73  
X9Y  C32  H27  SING  N  N  74  
X9Y  C32  H28  SING  N  N  75  
X9Y  C4   H29  SING  N  N  76  
X9Y  C6   H30  SING  N  N  77  
X9Y  N2   H31  SING  N  N  78  
X9Y  C18  H33  SING  N  N  79  
X9Y  C28  H34  SING  N  N  80  
X9Y  C28  H35  SING  N  N  81  
X9Y  C28  H36  SING  N  N  82  
X9Y  C29  H37  SING  N  N  83  
X9Y  C29  H38  SING  N  N  84  
X9Y  C29  H39  SING  N  N  85  
#   #
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
X9Y  SMILES            ACDLabs               12.01  "c1(ccc3c(c1)CCCCC3NC(c2nc(no2)C(C)(C)C)=O)c4c5c(ncc4)nc(n5)c6c(C)nn(c6C)C(C)C"  
X9Y  InChI             InChI                 1.03   "InChI=1S/C32H38N8O2/c1-17(2)40-19(4)25(18(3)38-40)27-35-26-23(14-15-33-28(26)36-27)21-12-13-22-20(16-21)10-8-9-11-24(22)34-29(41)30-37-31(39-42-30)32(5,6)7/h12-17,24H,8-11H2,1-7H3,(H,34,41)(H,33,35,36)/t24-/m1/s1"  
X9Y  InChIKey          InChI                 1.03   XHKFYFCKCXKVPO-XMMPIXPASA-N  
X9Y  SMILES_CANONICAL  CACTVS                3.385  "CC(C)n1nc(C)c(c1C)c2[nH]c3nccc(c4ccc5[C@@H](CCCCc5c4)NC(=O)c6onc(n6)C(C)(C)C)c3n2"  
X9Y  SMILES            CACTVS                3.385  "CC(C)n1nc(C)c(c1C)c2[nH]c3nccc(c4ccc5[CH](CCCCc5c4)NC(=O)c6onc(n6)C(C)(C)C)c3n2"  
X9Y  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1c(c(n(n1)C(C)C)C)c2[nH]c3c(n2)c(ccn3)c4ccc5c(c4)CCCC[C@H]5NC(=O)c6nc(no6)C(C)(C)C"  
X9Y  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1c(c(n(n1)C(C)C)C)c2[nH]c3c(n2)c(ccn3)c4ccc5c(c4)CCCCC5NC(=O)c6nc(no6)C(C)(C)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
X9Y  "SYSTEMATIC NAME"  ACDLabs               12.01  "3-tert-butyl-N-[(5R)-2-{2-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl}-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide"  
X9Y  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "3-~{tert}-butyl-~{N}-[(5~{R})-2-[2-(3,5-dimethyl-1-propan-2-yl-pyrazol-4-yl)-3~{H}-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-5-yl]-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
X9Y  "Create component"  2020-12-07  RCSB  
X9Y  "Initial release"   2021-05-19  RCSB  
##
