data_OE5
#

_chem_comp.id                                   OE5
_chem_comp.name                                 "5-azanyl-~{N}-[[4-[[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C32 H33 N7 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        MCP-81
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-02-28
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       547.650
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    OE5
_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       6Y6V
_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
OE5  C4   C1   C  0  1  Y  N  N  16.247  30.291  15.634    5.720   1.897  -0.192  C4   OE5   1  
OE5  C5   C2   C  0  1  Y  N  N  15.905  29.262  14.763    6.756   2.713   0.242  C5   OE5   2  
OE5  C6   C3   C  0  1  Y  N  N  15.368  29.551  13.521    6.537   4.064   0.427  C6   OE5   3  
OE5  N1   N1   N  0  1  Y  N  N  17.964  29.196  16.941    7.121  -0.067  -0.843  N1   OE5   4  
OE5  C7   C4   C  0  1  Y  N  N  18.310  29.167  18.225    6.945  -1.363  -0.886  C7   OE5   5  
OE5  C8   C5   C  0  1  Y  N  N  17.452  29.929  19.010    5.647  -1.649  -0.453  C8   OE5   6  
OE5  N2   N2   N  0  1  N  N  N  15.536  31.448  18.342    3.739  -0.311   0.327  N2   OE5   7  
OE5  C9   C6   C  0  1  Y  N  N  16.526  30.447  18.152    5.040  -0.470  -0.144  C9   OE5   8  
OE5  C10  C7   C  0  1  N  N  N  15.581  32.257  19.448    2.954  -1.391   0.516  C10  OE5   9  
OE5  C11  C8   C  0  1  Y  N  N  14.355  33.038  19.782    1.573  -1.222   1.015  C11  OE5  10  
OE5  C12  C9   C  0  1  Y  N  N  13.049  32.618  19.563    1.077   0.054   1.287  C12  OE5  11  
OE5  N3   N3   N  0  1  N  N  N  11.445  36.223  22.455   -3.336  -0.581   1.325  N3   OE5  12  
OE5  C13  C10  C  0  1  Y  N  N  11.985  33.318  20.104   -0.213   0.204   1.752  C13  OE5  13  
OE5  C14  C11  C  0  1  Y  N  N  12.197  34.451  20.888   -1.014  -0.907   1.951  C14  OE5  14  
OE5  C15  C12  C  0  1  N  N  N  11.039  35.208  21.486   -2.422  -0.735   2.460  C15  OE5  15  
OE5  N4   N4   N  0  1  Y  N  N  13.122  39.214  25.087   -6.307  -0.101  -1.667  N4   OE5  16  
OE5  O1   O1   O  0  1  N  N  N  11.726  37.860  20.925   -5.088  -0.388   2.678  O1   OE5  17  
OE5  C16  C13  C  0  1  N  N  N  11.808  37.456  22.086   -4.656  -0.413   1.541  C16  OE5  18  
OE5  C17  C14  C  0  1  Y  N  N  12.318  38.345  23.156   -5.571  -0.259   0.404  C17  OE5  19  
OE5  C19  C15  C  0  1  Y  N  N  12.594  39.694  22.938   -6.951  -0.078   0.470  C19  OE5  20  
OE5  N6   N5   N  0  1  N  N  N  12.458  40.440  21.818   -7.716  -0.009   1.617  N6   OE5  21  
OE5  N5   N6   N  0  1  Y  N  N  13.070  40.182  24.107   -7.400   0.019  -0.801  N5   OE5  22  
OE5  C20  C16  C  0  1  Y  N  N  13.464  41.514  24.424   -8.734   0.207  -1.187  C20  OE5  23  
OE5  C25  C17  C  0  1  Y  N  N  12.842  42.188  25.475   -9.033   0.975  -2.305  C25  OE5  24  
OE5  C24  C18  C  0  1  Y  N  N  13.049  43.551  25.639  -10.349   1.158  -2.682  C24  OE5  25  
OE5  C23  C19  C  0  1  Y  N  N  13.886  44.239  24.781  -11.368   0.579  -1.949  C23  OE5  26  
OE5  C22  C20  C  0  1  Y  N  N  14.545  43.559  23.764  -11.073  -0.186  -0.835  C22  OE5  27  
OE5  C21  C21  C  0  1  Y  N  N  14.341  42.193  23.582   -9.759  -0.379  -0.456  C21  OE5  28  
OE5  C18  C22  C  0  1  Y  N  N  12.665  38.121  24.498   -5.220  -0.265  -0.967  C18  OE5  29  
OE5  C26  C23  C  0  1  Y  N  N  13.500  34.883  21.083   -0.528  -2.174   1.684  C26  OE5  30  
OE5  C27  C24  C  0  1  Y  N  N  14.563  34.205  20.527    0.758  -2.338   1.212  C27  OE5  31  
OE5  O    O2   O  0  1  N  N  N  16.608  32.390  20.113    3.382  -2.503   0.275  O    OE5  32  
OE5  C28  C25  C  0  1  N  N  N  19.500  28.351  18.693    7.969  -2.376  -1.328  C28  OE5  33  
OE5  C31  C26  C  0  1  N  N  N  20.076  27.542  17.536    7.985  -3.548  -0.344  C31  OE5  34  
OE5  C30  C27  C  0  1  N  N  N  20.583  29.286  19.202    7.611  -2.888  -2.724  C30  OE5  35  
OE5  C29  C28  C  0  1  N  N  N  19.064  27.412  19.828    9.352  -1.722  -1.364  C29  OE5  36  
OE5  N    N7   N  0  1  Y  N  N  16.844  29.997  16.908    5.939   0.525  -0.380  N    OE5  37  
OE5  C3   C29  C  0  1  Y  N  N  16.042  31.601  15.240    4.466   2.441  -0.435  C3   OE5  38  
OE5  C2   C30  C  0  1  Y  N  N  15.510  31.876  13.990    4.254   3.793  -0.248  C2   OE5  39  
OE5  C1   C31  C  0  1  Y  N  N  15.161  30.858  13.114    5.289   4.604   0.180  C1   OE5  40  
OE5  C    C32  C  0  1  N  N  N  14.552  31.163  11.770    5.053   6.079   0.382  C    OE5  41  
OE5  H1   H1   H  0  1  N  N  N  16.059  28.234  15.057    7.731   2.292   0.436  H1   OE5  42  
OE5  H2   H2   H  0  1  N  N  N  15.105  28.741  12.856    7.343   4.700   0.765  H2   OE5  43  
OE5  H3   H3   H  0  1  N  N  N  17.507  30.080  20.078    5.204  -2.631  -0.377  H3   OE5  44  
OE5  H4   H4   H  0  1  N  N  N  14.806  31.563  17.669    3.397   0.576   0.518  H4   OE5  45  
OE5  H5   H5   H  0  1  N  N  N  12.863  31.738  18.966    1.701   0.922   1.133  H5   OE5  46  
OE5  H6   H6   H  0  1  N  N  N  11.452  35.988  23.427   -2.992  -0.601   0.419  H6   OE5  47  
OE5  H7   H7   H  0  1  N  N  N  10.976  32.982  19.916   -0.599   1.191   1.963  H7   OE5  48  
OE5  H8   H8   H  0  1  N  N  N  10.489  35.704  20.672   -2.475   0.152   3.091  H8   OE5  49  
OE5  H9   H9   H  0  1  N  N  N  10.377  34.489  21.991   -2.708  -1.612   3.040  H9   OE5  50  
OE5  H10  H10  H  0  1  N  N  N  12.748  41.379  22.005   -7.294  -0.090   2.486  H10  OE5  51  
OE5  H11  H11  H  0  1  N  N  N  13.025  40.055  21.090   -8.675   0.120   1.553  H11  OE5  52  
OE5  H12  H12  H  0  1  N  N  N  12.201  41.651  26.159   -8.238   1.428  -2.878  H12  OE5  53  
OE5  H13  H13  H  0  1  N  N  N  12.553  44.077  26.442  -10.582   1.755  -3.552  H13  OE5  54  
OE5  H14  H14  H  0  1  N  N  N  14.028  45.303  24.901  -12.396   0.725  -2.246  H14  OE5  55  
OE5  H15  H15  H  0  1  N  N  N  15.219  44.093  23.111  -11.871  -0.637  -0.264  H15  OE5  56  
OE5  H16  H16  H  0  1  N  N  N  14.859  41.665  22.795   -9.529  -0.976   0.414  H16  OE5  57  
OE5  H17  H17  H  0  1  N  N  N  12.570  37.166  24.993   -4.223  -0.386  -1.364  H17  OE5  58  
OE5  H18  H18  H  0  1  N  N  N  13.685  35.764  21.680   -1.158  -3.037   1.841  H18  OE5  59  
OE5  H19  H19  H  0  1  N  N  N  15.567  34.578  20.667    1.134  -3.328   1.000  H19  OE5  60  
OE5  H20  H20  H  0  1  N  N  N  20.937  26.956  17.890    7.000  -4.014  -0.318  H20  OE5  61  
OE5  H21  H21  H  0  1  N  N  N  19.305  26.861  17.145    8.726  -4.281  -0.664  H21  OE5  62  
OE5  H22  H22  H  0  1  N  N  N  20.401  28.225  16.737    8.241  -3.183   0.651  H22  OE5  63  
OE5  H23  H23  H  0  1  N  N  N  20.190  29.882  20.039    7.599  -2.053  -3.425  H23  OE5  64  
OE5  H24  H24  H  0  1  N  N  N  21.445  28.696  19.545    8.351  -3.621  -3.044  H24  OE5  65  
OE5  H25  H25  H  0  1  N  N  N  20.898  29.958  18.390    6.626  -3.354  -2.699  H25  OE5  66  
OE5  H26  H26  H  0  1  N  N  N  18.650  28.005  20.657    9.607  -1.357  -0.369  H26  OE5  67  
OE5  H27  H27  H  0  1  N  N  N  18.296  26.718  19.455   10.092  -2.455  -1.684  H27  OE5  68  
OE5  H28  H28  H  0  1  N  N  N  19.933  26.840  20.185    9.340  -0.887  -2.065  H28  OE5  69  
OE5  H29  H29  H  0  1  N  N  N  16.297  32.411  15.907    3.658   1.808  -0.769  H29  OE5  70  
OE5  H30  H30  H  0  1  N  N  N  15.364  32.904  13.692    3.279   4.217  -0.437  H30  OE5  71  
OE5  H31  H31  H  0  1  N  N  N  13.457  31.210  11.865    5.267   6.612  -0.544  H31  OE5  72  
OE5  H32  H32  H  0  1  N  N  N  14.930  32.130  11.407    4.014   6.245   0.666  H32  OE5  73  
OE5  H33  H33  H  0  1  N  N  N  14.824  30.372  11.056    5.709   6.446   1.172  H33  OE5  74  
#   #
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
OE5  C    C1   SING  N  N   1  
OE5  C1   C6   DOUB  Y  N   2  
OE5  C1   C2   SING  Y  N   3  
OE5  C6   C5   SING  Y  N   4  
OE5  C2   C3   DOUB  Y  N   5  
OE5  C5   C4   DOUB  Y  N   6  
OE5  C3   C4   SING  Y  N   7  
OE5  C4   N    SING  N  N   8  
OE5  N    N1   SING  Y  N   9  
OE5  N    C9   SING  Y  N  10  
OE5  N1   C7   DOUB  Y  N  11  
OE5  C31  C28  SING  N  N  12  
OE5  C9   N2   SING  N  N  13  
OE5  C9   C8   DOUB  Y  N  14  
OE5  C7   C28  SING  N  N  15  
OE5  C7   C8   SING  Y  N  16  
OE5  N2   C10  SING  N  N  17  
OE5  C28  C30  SING  N  N  18  
OE5  C28  C29  SING  N  N  19  
OE5  C10  C11  SING  N  N  20  
OE5  C10  O    DOUB  N  N  21  
OE5  C12  C11  DOUB  Y  N  22  
OE5  C12  C13  SING  Y  N  23  
OE5  C11  C27  SING  Y  N  24  
OE5  C13  C14  DOUB  Y  N  25  
OE5  C27  C26  DOUB  Y  N  26  
OE5  C14  C26  SING  Y  N  27  
OE5  C14  C15  SING  N  N  28  
OE5  O1   C16  DOUB  N  N  29  
OE5  C15  N3   SING  N  N  30  
OE5  N6   C19  SING  N  N  31  
OE5  C16  N3   SING  N  N  32  
OE5  C16  C17  SING  N  N  33  
OE5  C19  C17  DOUB  Y  N  34  
OE5  C19  N5   SING  Y  N  35  
OE5  C17  C18  SING  Y  N  36  
OE5  C21  C22  DOUB  Y  N  37  
OE5  C21  C20  SING  Y  N  38  
OE5  C22  C23  SING  Y  N  39  
OE5  N5   C20  SING  N  N  40  
OE5  N5   N4   SING  Y  N  41  
OE5  C20  C25  DOUB  Y  N  42  
OE5  C18  N4   DOUB  Y  N  43  
OE5  C23  C24  DOUB  Y  N  44  
OE5  C25  C24  SING  Y  N  45  
OE5  C5   H1   SING  N  N  46  
OE5  C6   H2   SING  N  N  47  
OE5  C8   H3   SING  N  N  48  
OE5  N2   H4   SING  N  N  49  
OE5  C12  H5   SING  N  N  50  
OE5  N3   H6   SING  N  N  51  
OE5  C13  H7   SING  N  N  52  
OE5  C15  H8   SING  N  N  53  
OE5  C15  H9   SING  N  N  54  
OE5  N6   H10  SING  N  N  55  
OE5  N6   H11  SING  N  N  56  
OE5  C25  H12  SING  N  N  57  
OE5  C24  H13  SING  N  N  58  
OE5  C23  H14  SING  N  N  59  
OE5  C22  H15  SING  N  N  60  
OE5  C21  H16  SING  N  N  61  
OE5  C18  H17  SING  N  N  62  
OE5  C26  H18  SING  N  N  63  
OE5  C27  H19  SING  N  N  64  
OE5  C31  H20  SING  N  N  65  
OE5  C31  H21  SING  N  N  66  
OE5  C31  H22  SING  N  N  67  
OE5  C30  H23  SING  N  N  68  
OE5  C30  H24  SING  N  N  69  
OE5  C30  H25  SING  N  N  70  
OE5  C29  H26  SING  N  N  71  
OE5  C29  H27  SING  N  N  72  
OE5  C29  H28  SING  N  N  73  
OE5  C3   H29  SING  N  N  74  
OE5  C2   H30  SING  N  N  75  
OE5  C    H31  SING  N  N  76  
OE5  C    H32  SING  N  N  77  
OE5  C    H33  SING  N  N  78  
#   #
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
OE5  InChI             InChI                 1.03   "InChI=1S/C32H33N7O2/c1-21-10-16-25(17-11-21)38-28(18-27(37-38)32(2,3)4)36-30(40)23-14-12-22(13-15-23)19-34-31(41)26-20-35-39(29(26)33)24-8-6-5-7-9-24/h5-18,20H,19,33H2,1-4H3,(H,34,41)(H,36,40)"  
OE5  InChIKey          InChI                 1.03   QFGZYEFHTBOJHO-UHFFFAOYSA-N  
OE5  SMILES_CANONICAL  CACTVS                3.385  "Cc1ccc(cc1)n2nc(cc2NC(=O)c3ccc(CNC(=O)c4cnn(c4N)c5ccccc5)cc3)C(C)(C)C"  
OE5  SMILES            CACTVS                3.385  "Cc1ccc(cc1)n2nc(cc2NC(=O)c3ccc(CNC(=O)c4cnn(c4N)c5ccccc5)cc3)C(C)(C)C"  
OE5  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)c3ccc(cc3)CNC(=O)c4cnn(c4N)c5ccccc5"  
OE5  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)c3ccc(cc3)CNC(=O)c4cnn(c4N)c5ccccc5"  
#
_pdbx_chem_comp_identifier.comp_id          OE5
_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       "5-azanyl-~{N}-[[4-[[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-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
OE5  "Create component"  2020-02-28  PDBE  
OE5  "Initial release"   2020-03-11  RCSB  
OE5  "Modify synonyms"   2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     OE5
_pdbx_chem_comp_synonyms.name        MCP-81
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
