data_OE8
#

_chem_comp.id                                   OE8
_chem_comp.name                                 "5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[(4-fluorophenyl)amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C34 H37 F N6 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        SR348
_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                       596.694
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    OE8
_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       6Y6W
_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
OE8  N1   N1   N  0  1  Y  N  N   3.003  -2.788  -22.527    6.761  -0.775   1.002  N1   OE8   1  
OE8  C3   C1   C  0  1  Y  N  N   2.219  -1.941  -24.644    9.143  -0.071   1.209  C3   OE8   2  
OE8  N2   N2   N  0  1  Y  N  N   2.877  -1.729  -23.394    7.825   0.103   0.768  N2   OE8   3  
OE8  C4   C2   C  0  1  Y  N  N   2.885  -2.578  -25.683    9.393  -0.671   2.437  C4   OE8   4  
OE8  C9   C3   C  0  1  N  N  N   4.369   0.161  -20.716    5.091   1.799  -0.920  C9   OE8   5  
OE8  C8   C4   C  0  1  Y  N  N   0.911  -1.505  -24.820   10.203   0.350   0.418  C8   OE8   6  
OE8  C7   C5   C  0  1  Y  N  N   0.281  -1.707  -26.039   11.502   0.176   0.855  C7   OE8   7  
OE8  C6   C6   C  0  1  Y  N  N   0.947  -2.336  -27.076   11.747  -0.417   2.080  C6   OE8   8  
OE8  C5   C7   C  0  1  Y  N  N   2.241  -2.774  -26.895   10.693  -0.842   2.868  C5   OE8   9  
OE8  C10  C8   C  0  1  N  N  N   5.253   0.705  -18.509    2.879   2.327  -1.797  C10  OE8  10  
OE8  C12  C9   C  0  1  Y  N  N   4.455   1.991  -16.504    1.128   0.863  -2.823  C12  OE8  11  
OE8  C13  C10  C  0  1  Y  N  N   3.456   2.546  -15.732   -0.132   0.303  -2.833  C13  OE8  12  
OE8  C14  C11  C  0  1  Y  N  N   2.115   2.381  -16.081   -1.035   0.606  -1.813  C14  OE8  13  
OE8  C15  C12  C  0  1  Y  N  N   1.810   1.691  -17.246   -0.655   1.474  -0.788  C15  OE8  14  
OE8  C16  C13  C  0  1  Y  N  N   2.814   1.132  -18.012    0.608   2.027  -0.790  C16  OE8  15  
OE8  C17  C14  C  0  1  N  N  N   0.986   2.862  -15.245   -2.388   0.010  -1.817  C17  OE8  16  
OE8  C20  C15  C  0  1  N  N  N  -0.523   2.620  -11.930   -3.691  -2.606  -1.031  C20  OE8  17  
OE8  C22  C16  C  0  1  N  N  N  -2.841   3.135  -11.016   -2.921  -3.888   0.970  C22  OE8  18  
OE8  C23  C17  C  0  1  N  N  N  -4.348   3.009  -11.212   -2.872  -5.270   1.625  C23  OE8  19  
OE8  C24  C18  C  0  1  N  N  N  -4.739   1.590  -11.600   -2.118  -6.241   0.713  C24  OE8  20  
OE8  C32  C19  C  0  1  Y  N  N   1.591   9.884  -14.573   -8.460   3.368   1.166  C32  OE8  21  
OE8  C31  C20  C  0  1  Y  N  N   0.552  10.670  -14.990   -9.514   2.865   1.910  C31  OE8  22  
OE8  C30  C21  C  0  1  Y  N  N  -0.675  10.169  -15.298   -9.681   1.497   2.041  C30  OE8  23  
OE8  C28  C22  C  0  1  Y  N  N   0.172   7.957  -14.873   -7.737   1.133   0.684  C28  OE8  24  
OE8  C26  C23  C  0  1  N  N  N  -2.495   1.265  -12.618   -2.888  -4.958  -1.288  C26  OE8  25  
OE8  C25  C24  C  0  1  N  N  N  -3.995   1.161  -12.830   -2.839  -6.340  -0.633  C25  OE8  26  
OE8  C18  C25  C  0  1  N  N  S   0.197   4.431  -13.561   -4.598  -0.286  -0.835  C18  OE8  27  
OE8  F    F1   F  0  1  N  N  N   0.783  11.993  -15.214  -10.381   3.711   2.508  F    OE8  28  
OE8  C29  C26  C  0  1  Y  N  N  -0.866   8.803  -15.222   -8.795   0.631   1.430  C29  OE8  29  
OE8  C33  C27  C  0  1  Y  N  N   1.403   8.513  -14.532   -7.572   2.506   0.554  C33  OE8  30  
OE8  N5   N3   N  0  1  N  N  N   0.332   6.608  -14.570   -6.838   0.257   0.065  N5   OE8  31  
OE8  C27  C28  C  0  1  N  N  N   0.386   5.931  -13.429   -5.541   0.602  -0.065  C27  OE8  32  
OE8  O2   O1   O  0  1  N  N  N   0.773   6.409  -12.362   -5.133   1.627   0.438  O2   OE8  33  
OE8  C19  C29  C  0  1  N  N  N   0.222   3.895  -12.136   -4.549  -1.668  -0.180  C19  OE8  34  
OE8  C21  C30  C  0  1  N  N  N  -2.037   2.658  -12.215   -3.642  -3.987  -0.376  C21  OE8  35  
OE8  N4   N4   N  0  1  N  N  N   1.252   3.860  -14.380   -3.258   0.304  -0.831  N4   OE8  36  
OE8  O1   O2   O  0  1  N  N  N  -0.136   2.381  -15.392   -2.716  -0.746  -2.711  O1   OE8  37  
OE8  C11  C31  C  0  1  Y  N  N   4.150   1.270  -17.650    1.501   1.719  -1.801  C11  OE8  38  
OE8  N3   N5   N  0  1  N  N  N   4.754  -0.228  -19.504    3.795   1.455  -1.056  N3   OE8  39  
OE8  O    O3   O  0  1  N  N  N   4.349   1.336  -21.072    5.501   2.834  -1.413  O    OE8  40  
OE8  C1   C32  C  0  1  Y  N  N   3.827  -0.894  -21.594    6.008   0.927  -0.178  C1   OE8  41  
OE8  C2   C33  C  0  1  Y  N  N   3.574  -2.269  -21.450    5.682  -0.300   0.448  C2   OE8  42  
OE8  C    C34  C  0  1  Y  N  N   3.374  -0.578  -22.868    7.365   1.148   0.045  C    OE8  43  
OE8  N    N6   N  0  1  N  N  N   3.399   0.601  -23.515    8.102   2.231  -0.391  N    OE8  44  
OE8  H1   H1   H  0  1  N  N  N   3.901  -2.919  -25.547    8.570  -1.003   3.053  H1   OE8  45  
OE8  H2   H2   H  0  1  N  N  N   0.389  -1.012  -24.013   10.012   0.813  -0.539  H2   OE8  46  
OE8  H3   H3   H  0  1  N  N  N  -0.736  -1.371  -26.180   12.326   0.504   0.240  H3   OE8  47  
OE8  H4   H4   H  0  1  N  N  N   0.454  -2.483  -28.025   12.763  -0.552   2.420  H4   OE8  48  
OE8  H5   H5   H  0  1  N  N  N   2.757  -3.273  -27.702   10.888  -1.305   3.825  H5   OE8  49  
OE8  H6   H6   H  0  1  N  N  N   5.972   0.181  -17.862    3.232   2.435  -2.822  H6   OE8  50  
OE8  H7   H7   H  0  1  N  N  N   5.760   1.534  -19.024    2.843   3.306  -1.319  H7   OE8  51  
OE8  H8   H8   H  0  1  N  N  N   5.487   2.119  -16.213    1.828   0.629  -3.612  H8   OE8  52  
OE8  H9   H9   H  0  1  N  N  N   3.714   3.113  -14.850   -0.420  -0.368  -3.629  H9   OE8  53  
OE8  H10  H10  H  0  1  N  N  N   0.780   1.591  -17.556   -1.349   1.713   0.004  H10  OE8  54  
OE8  H11  H11  H  0  1  N  N  N   2.558   0.580  -18.904    0.905   2.696   0.005  H11  OE8  55  
OE8  H12  H12  H  0  1  N  N  N  -0.387   2.319  -10.881   -4.125  -2.691  -2.028  H12  OE8  56  
OE8  H13  H13  H  0  1  N  N  N  -0.077   1.861  -12.590   -2.681  -2.204  -1.108  H13  OE8  57  
OE8  H14  H14  H  0  1  N  N  N  -2.551   2.535  -10.140   -3.457  -3.197   1.619  H14  OE8  58  
OE8  H15  H15  H  0  1  N  N  N  -2.600   4.192  -10.832   -1.905  -3.525   0.812  H15  OE8  59  
OE8  H16  H16  H  0  1  N  N  N  -4.665   3.698  -12.009   -2.358  -5.200   2.583  H16  OE8  60  
OE8  H17  H17  H  0  1  N  N  N  -4.855   3.276  -10.273   -3.887  -5.634   1.783  H17  OE8  61  
OE8  H18  H18  H  0  1  N  N  N  -5.820   1.553  -11.799   -1.103  -5.877   0.555  H18  OE8  62  
OE8  H19  H19  H  0  1  N  N  N  -4.495   0.908  -10.772   -2.083  -7.225   1.180  H19  OE8  63  
OE8  H20  H20  H  0  1  N  N  N   2.535  10.322  -14.283   -8.334   4.436   1.061  H20  OE8  64  
OE8  H21  H21  H  0  1  N  N  N  -1.481  10.824  -15.595  -10.503   1.107   2.622  H21  OE8  65  
OE8  H22  H22  H  0  1  N  N  N  -2.205   0.560  -11.825   -1.873  -4.594  -1.446  H22  OE8  66  
OE8  H23  H23  H  0  1  N  N  N  -1.990   0.990  -13.556   -3.402  -5.029  -2.247  H23  OE8  67  
OE8  H24  H24  H  0  1  N  N  N  -4.286   1.808  -13.671   -2.303  -7.031  -1.283  H24  OE8  68  
OE8  H25  H25  H  0  1  N  N  N  -4.255   0.118  -13.063   -3.855  -6.703  -0.475  H25  OE8  69  
OE8  H26  H26  H  0  1  N  N  N  -0.786   4.226  -14.009   -4.949  -0.384  -1.863  H26  OE8  70  
OE8  H27  H27  H  0  1  N  N  N  -1.840   8.389  -15.438   -8.925  -0.436   1.533  H27  OE8  71  
OE8  H28  H28  H  0  1  N  N  N   2.217   7.869  -14.233   -6.752   2.898  -0.030  H28  OE8  72  
OE8  H29  H29  H  0  1  N  N  N   0.426   6.028  -15.380   -7.148  -0.599  -0.271  H29  OE8  73  
OE8  H30  H30  H  0  1  N  N  N   1.272   3.727  -11.853   -5.560  -2.070  -0.103  H30  OE8  74  
OE8  H31  H31  H  0  1  N  N  N  -0.218   4.658  -11.477   -4.115  -1.582   0.816  H31  OE8  75  
OE8  H32  H32  H  0  1  N  N  N  -2.216   3.345  -13.055   -4.657  -4.351  -0.218  H32  OE8  76  
OE8  H33  H33  H  0  1  N  N  N   2.185   4.211  -14.301   -2.996   0.907  -0.117  H33  OE8  77  
OE8  H34  H34  H  0  1  N  N  N   4.698  -1.198  -19.269    3.468   0.631  -0.663  H34  OE8  78  
OE8  H35  H35  H  0  1  N  N  N   3.817  -2.837  -20.564    4.706  -0.763   0.463  H35  OE8  79  
OE8  H36  H36  H  0  1  N  N  N   3.810   1.296  -22.926    9.047   2.291  -0.181  H36  OE8  80  
OE8  H37  H37  H  0  1  N  N  N   3.940   0.511  -24.351    7.674   2.932  -0.907  H37  OE8  81  
#   #
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
OE8  C6   C5   DOUB  Y  N   1  
OE8  C6   C7   SING  Y  N   2  
OE8  C5   C4   SING  Y  N   3  
OE8  C7   C8   DOUB  Y  N   4  
OE8  C4   C3   DOUB  Y  N   5  
OE8  C8   C3   SING  Y  N   6  
OE8  C3   N2   SING  N  N   7  
OE8  N    C    SING  N  N   8  
OE8  N2   C    SING  Y  N   9  
OE8  N2   N1   SING  Y  N  10  
OE8  C    C1   DOUB  Y  N  11  
OE8  N1   C2   DOUB  Y  N  12  
OE8  C1   C2   SING  Y  N  13  
OE8  C1   C9   SING  N  N  14  
OE8  O    C9   DOUB  N  N  15  
OE8  C9   N3   SING  N  N  16  
OE8  N3   C10  SING  N  N  17  
OE8  C10  C11  SING  N  N  18  
OE8  C16  C11  DOUB  Y  N  19  
OE8  C16  C15  SING  Y  N  20  
OE8  C11  C12  SING  Y  N  21  
OE8  C15  C14  DOUB  Y  N  22  
OE8  C12  C13  DOUB  Y  N  23  
OE8  C14  C13  SING  Y  N  24  
OE8  C14  C17  SING  N  N  25  
OE8  O1   C17  DOUB  N  N  26  
OE8  C30  C29  DOUB  Y  N  27  
OE8  C30  C31  SING  Y  N  28  
OE8  C17  N4   SING  N  N  29  
OE8  C29  C28  SING  Y  N  30  
OE8  F    C31  SING  N  N  31  
OE8  C31  C32  DOUB  Y  N  32  
OE8  C28  N5   SING  N  N  33  
OE8  C28  C33  DOUB  Y  N  34  
OE8  C32  C33  SING  Y  N  35  
OE8  N5   C27  SING  N  N  36  
OE8  N4   C18  SING  N  N  37  
OE8  C18  C27  SING  N  N  38  
OE8  C18  C19  SING  N  N  39  
OE8  C27  O2   DOUB  N  N  40  
OE8  C25  C26  SING  N  N  41  
OE8  C25  C24  SING  N  N  42  
OE8  C26  C21  SING  N  N  43  
OE8  C21  C20  SING  N  N  44  
OE8  C21  C22  SING  N  N  45  
OE8  C19  C20  SING  N  N  46  
OE8  C24  C23  SING  N  N  47  
OE8  C23  C22  SING  N  N  48  
OE8  C4   H1   SING  N  N  49  
OE8  C8   H2   SING  N  N  50  
OE8  C7   H3   SING  N  N  51  
OE8  C6   H4   SING  N  N  52  
OE8  C5   H5   SING  N  N  53  
OE8  C10  H6   SING  N  N  54  
OE8  C10  H7   SING  N  N  55  
OE8  C12  H8   SING  N  N  56  
OE8  C13  H9   SING  N  N  57  
OE8  C15  H10  SING  N  N  58  
OE8  C16  H11  SING  N  N  59  
OE8  C20  H12  SING  N  N  60  
OE8  C20  H13  SING  N  N  61  
OE8  C22  H14  SING  N  N  62  
OE8  C22  H15  SING  N  N  63  
OE8  C23  H16  SING  N  N  64  
OE8  C23  H17  SING  N  N  65  
OE8  C24  H18  SING  N  N  66  
OE8  C24  H19  SING  N  N  67  
OE8  C32  H20  SING  N  N  68  
OE8  C30  H21  SING  N  N  69  
OE8  C26  H22  SING  N  N  70  
OE8  C26  H23  SING  N  N  71  
OE8  C25  H24  SING  N  N  72  
OE8  C25  H25  SING  N  N  73  
OE8  C18  H26  SING  N  N  74  
OE8  C29  H27  SING  N  N  75  
OE8  C33  H28  SING  N  N  76  
OE8  N5   H29  SING  N  N  77  
OE8  C19  H30  SING  N  N  78  
OE8  C19  H31  SING  N  N  79  
OE8  C21  H32  SING  N  N  80  
OE8  N4   H33  SING  N  N  81  
OE8  N3   H34  SING  N  N  82  
OE8  C2   H35  SING  N  N  83  
OE8  N    H36  SING  N  N  84  
OE8  N    H37  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
OE8  InChI             InChI                 1.03   "InChI=1S/C34H37FN6O3/c35-26-16-18-27(19-17-26)39-34(44)30(20-13-23-7-3-1-4-8-23)40-32(42)25-14-11-24(12-15-25)21-37-33(43)29-22-38-41(31(29)36)28-9-5-2-6-10-28/h2,5-6,9-12,14-19,22-23,30H,1,3-4,7-8,13,20-21,36H2,(H,37,43)(H,39,44)(H,40,42)/t30-/m0/s1"  
OE8  InChIKey          InChI                 1.03   DRRUHOOICOBDHW-PMERELPUSA-N  
OE8  SMILES_CANONICAL  CACTVS                3.385  "Nc1n(ncc1C(=O)NCc2ccc(cc2)C(=O)N[C@@H](CCC3CCCCC3)C(=O)Nc4ccc(F)cc4)c5ccccc5"  
OE8  SMILES            CACTVS                3.385  "Nc1n(ncc1C(=O)NCc2ccc(cc2)C(=O)N[CH](CCC3CCCCC3)C(=O)Nc4ccc(F)cc4)c5ccccc5"  
OE8  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)n2c(c(cn2)C(=O)NCc3ccc(cc3)C(=O)N[C@@H](CCC4CCCCC4)C(=O)Nc5ccc(cc5)F)N"  
OE8  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)n2c(c(cn2)C(=O)NCc3ccc(cc3)C(=O)NC(CCC4CCCCC4)C(=O)Nc5ccc(cc5)F)N"  
#
_pdbx_chem_comp_identifier.comp_id          OE8
_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-[[(2~{S})-4-cyclohexyl-1-[(4-fluorophenyl)amino]-1-oxidanylidene-butan-2-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
OE8  "Create component"  2020-02-28  PDBE  
OE8  "Initial release"   2020-03-11  RCSB  
OE8  "Modify synonyms"   2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     OE8
_pdbx_chem_comp_synonyms.name        SR348
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
