data_EUX
#

_chem_comp.id                                   EUX
_chem_comp.name                                 "N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-7-(4-methylpiperazin-1-yl)-5-propan-2-yl-9-[2,2,2-tris(fluoranyl)ethoxy]pyrido[4,3-b]indol-3-amine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C31 H34 F3 N9 O3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-01-29
_chem_comp.pdbx_modified_date                   2020-10-02
_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                       669.720
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    EUX
_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       6LUB
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
EUX  C1   C1   C  0  1  Y  N  N  -54.163   1.284  -23.354  -2.757   3.940   0.077  C1   EUX   1  
EUX  C3   C2   C  0  1  Y  N  N  -53.389  -0.215  -24.909  -4.362   2.294   0.252  C3   EUX   2  
EUX  C5   C3   C  0  1  Y  N  N  -55.459   0.736  -25.245  -5.062   4.487   0.375  C5   EUX   3  
EUX  C6   C4   C  0  1  Y  N  N  -55.341   1.456  -24.083  -3.755   4.907   0.215  C6   EUX   4  
EUX  N2   N1   N  0  1  Y  N  N  -53.216   0.437  -23.755  -3.095   2.656   0.097  N2   EUX   5  
EUX  C7   C5   C  0  1  Y  N  N  -52.338  -1.155  -25.348  -4.704   0.852   0.271  C7   EUX   6  
EUX  C8   C6   C  0  1  Y  N  N  -51.940  -1.452  -26.663  -3.800  -0.222   0.142  C8   EUX   7  
EUX  C11  C7   C  0  1  Y  N  N  -51.581  -1.990  -24.534  -5.954   0.320   0.421  C11  EUX   8  
EUX  C13  C8   C  0  1  N  N  N  -50.380  -5.205  -23.960  -7.635  -2.377  -1.181  C13  EUX   9  
EUX  C16  C9   C  0  1  N  N  N  -50.831  -4.947  -22.562  -8.967  -1.746  -1.593  C16  EUX  10  
EUX  C17  C10  C  0  1  N  N  N  -49.646  -5.818  -22.814  -8.868  -3.259  -1.388  C17  EUX  11  
EUX  C18  C11  C  0  1  Y  N  N  -52.822   2.304  -18.821   0.138   1.104  -0.112  C18  EUX  12  
EUX  C19  C12  C  0  1  Y  N  N  -51.888   1.272  -18.653   1.491   1.414  -0.165  C19  EUX  13  
EUX  C20  C13  C  0  1  Y  N  N  -51.635   0.424  -19.741   1.888   2.764  -0.193  C20  EUX  14  
EUX  C21  C14  C  0  1  Y  N  N  -52.304   0.628  -20.939   0.897   3.740  -0.166  C21  EUX  15  
EUX  C22  C15  C  0  1  Y  N  N  -53.224   1.686  -21.019  -0.431   3.346  -0.113  C22  EUX  16  
EUX  C26  C16  C  0  1  Y  N  N  -50.346  -0.302  -18.044   3.790   1.531  -0.250  C26  EUX  17  
EUX  C27  C17  C  0  1  Y  N  N  -51.062   0.812  -17.560   2.729   0.616  -0.202  C27  EUX  18  
EUX  C28  C18  C  0  1  Y  N  N  -50.869   1.222  -16.230   2.988  -0.758  -0.198  C28  EUX  19  
EUX  C29  C19  C  0  1  Y  N  N  -49.988   0.541  -15.409   4.293  -1.211  -0.241  C29  EUX  20  
EUX  C30  C20  C  0  1  Y  N  N  -49.268  -0.553  -15.893   5.346  -0.303  -0.288  C30  EUX  21  
EUX  C31  C21  C  0  1  Y  N  N  -49.453  -0.978  -17.214   5.098   1.060  -0.293  C31  EUX  22  
EUX  C32  C22  C  0  1  N  N  N  -50.173  -1.573  -20.273   4.058   4.044  -0.284  C32  EUX  23  
EUX  C33  C23  C  0  1  N  N  N  -48.819  -1.173  -20.823   3.682   4.851  -1.528  C33  EUX  24  
EUX  C34  C24  C  0  1  N  N  N  -50.246  -2.962  -19.667   3.774   4.876   0.968  C34  EUX  25  
EUX  C36  C25  C  0  1  N  N  N  -48.370  -1.045  -13.596   7.454  -0.213   0.775  C36  EUX  26  
EUX  C37  C26  C  0  1  N  N  N  -46.948  -0.894  -13.106   8.905  -0.683   0.647  C37  EUX  27  
EUX  C39  C27  C  0  1  N  N  N  -46.116  -2.127  -14.962   8.153  -2.707  -0.446  C39  EUX  28  
EUX  C40  C28  C  0  1  N  N  N  -47.510  -2.312  -15.513   6.702  -2.238  -0.318  C40  EUX  29  
EUX  C41  C29  C  0  1  N  N  N  -44.783  -1.937  -12.966  10.329  -2.642   0.616  C41  EUX  30  
EUX  C43  C30  C  0  1  N  N  N  -51.327   2.828  -14.517   2.299  -3.033  -0.150  C43  EUX  31  
EUX  C44  C31  C  0  1  N  N  N  -51.736   4.261  -14.512   1.021  -3.871  -0.095  C44  EUX  32  
EUX  F45  F1   F  0  1  N  N  N  -53.006   4.418  -14.885   0.312  -3.563   1.071  F45  EUX  33  
EUX  F46  F2   F  0  1  N  N  N  -51.629   4.812  -13.298   0.228  -3.586  -1.211  F46  EUX  34  
EUX  F47  F3   F  0  1  N  N  N  -50.994   5.003  -15.343   1.354  -5.230  -0.093  F47  EUX  35  
EUX  N10  N2   N  0  1  Y  N  N  -50.774  -2.710  -25.331  -5.833  -1.020   0.382  N10  EUX  36  
EUX  N23  N3   N  0  1  Y  N  N  -53.468   2.487  -19.972  -0.767   2.063  -0.094  N23  EUX  37  
EUX  N24  N4   N  0  1  N  N  N  -53.975   1.964  -22.157  -1.431   4.316  -0.086  N24  EUX  38  
EUX  N25  N5   N  0  1  Y  N  N  -50.700  -0.526  -19.371   3.264   2.813  -0.243  N25  EUX  39  
EUX  N35  N6   N  0  1  N  N  N  -48.415  -1.252  -15.050   6.662  -0.769  -0.331  N35  EUX  40  
EUX  N38  N7   N  0  1  N  N  N  -46.140  -2.048  -13.502   8.944  -2.152   0.661  N38  EUX  41  
EUX  N4   N8   N  0  1  Y  N  N  -54.497  -0.099  -25.655  -5.329   3.191   0.393  N4   EUX  42  
EUX  N9   N9   N  0  1  Y  N  N  -50.991  -2.375  -26.644  -4.481  -1.334   0.208  N9   EUX  43  
EUX  O14  O1   O  0  1  N  N  N  -49.178  -4.482  -26.126  -8.063  -1.419   1.272  O14  EUX  44  
EUX  O15  O2   O  0  1  N  N  N  -48.663  -3.244  -24.056  -6.452  -3.281   1.033  O15  EUX  45  
EUX  O42  O3   O  0  1  N  N  N  -51.584   2.314  -15.829   1.959  -1.645  -0.151  O42  EUX  46  
EUX  S12  S1   S  0  1  N  N  N  -49.622  -3.899  -24.896  -7.073  -2.109   0.522  S12  EUX  47  
EUX  H1   H1   H  0  1  N  N  N  -56.351   0.846  -25.844  -5.858   5.210   0.485  H1   EUX  48  
EUX  H2   H2   H  0  1  N  N  N  -56.122   2.123  -23.749  -3.511   5.959   0.199  H2   EUX  49  
EUX  H3   H3   H  0  1  N  N  N  -52.347  -0.996  -27.554  -2.731  -0.139   0.012  H3   EUX  50  
EUX  H4   H4   H  0  1  N  N  N  -51.632  -2.049  -23.457  -6.872   0.875   0.548  H4   EUX  51  
EUX  H5   H5   H  0  1  N  N  N  -51.000  -5.869  -24.580  -6.848  -2.427  -1.934  H5   EUX  52  
EUX  H6   H6   H  0  1  N  N  N  -50.696  -3.951  -22.116  -9.505  -1.171  -0.840  H6   EUX  53  
EUX  H7   H7   H  0  1  N  N  N  -51.770  -5.388  -22.197  -9.056  -1.381  -2.616  H7   EUX  54  
EUX  H8   H8   H  0  1  N  N  N  -49.712  -6.901  -22.635  -8.892  -3.890  -2.277  H8   EUX  55  
EUX  H9   H9   H  0  1  N  N  N  -48.638  -5.464  -22.554  -9.341  -3.679  -0.500  H9   EUX  56  
EUX  H10  H10  H  0  1  N  N  N  -53.024   2.969  -17.994  -0.175   0.070  -0.091  H10  EUX  57  
EUX  H11  H11  H  0  1  N  N  N  -52.122  -0.012  -21.790   1.158   4.788  -0.185  H11  EUX  58  
EUX  H12  H12  H  0  1  N  N  N  -49.856   0.858  -14.385   4.495  -2.272  -0.238  H12  EUX  59  
EUX  H13  H13  H  0  1  N  N  N  -48.904  -1.829  -17.590   5.922   1.758  -0.330  H13  EUX  60  
EUX  H14  H14  H  0  1  N  N  N  -50.849  -1.594  -21.140   5.118   3.792  -0.321  H14  EUX  61  
EUX  H15  H15  H  0  1  N  N  N  -48.877  -0.155  -21.236   4.273   5.767  -1.559  H15  EUX  62  
EUX  H16  H16  H  0  1  N  N  N  -48.073  -1.199  -20.015   3.885   4.259  -2.421  H16  EUX  63  
EUX  H17  H17  H  0  1  N  N  N  -48.524  -1.875  -21.617   2.622   5.103  -1.492  H17  EUX  64  
EUX  H18  H18  H  0  1  N  N  N  -51.266  -3.150  -19.301   4.042   4.300   1.855  H18  EUX  65  
EUX  H19  H19  H  0  1  N  N  N  -49.988  -3.710  -20.432   4.365   5.791   0.938  H19  EUX  66  
EUX  H20  H20  H  0  1  N  N  N  -49.537  -3.034  -18.829   2.714   5.127   1.005  H20  EUX  67  
EUX  H21  H21  H  0  1  N  N  N  -48.934  -0.134  -13.346   7.043  -0.557   1.725  H21  EUX  68  
EUX  H22  H22  H  0  1  N  N  N  -48.831  -1.910  -13.097   7.419   0.876   0.737  H22  EUX  69  
EUX  H23  H23  H  0  1  N  N  N  -46.512   0.018  -13.539   9.325  -0.317  -0.290  H23  EUX  70  
EUX  H24  H24  H  0  1  N  N  N  -46.951  -0.814  -12.009   9.488  -0.296   1.483  H24  EUX  71  
EUX  H25  H25  H  0  1  N  N  N  -45.492  -2.980  -15.267   8.188  -3.796  -0.407  H25  EUX  72  
EUX  H26  H26  H  0  1  N  N  N  -45.689  -1.197  -15.366   8.564  -2.364  -1.395  H26  EUX  73  
EUX  H27  H27  H  0  1  N  N  N  -47.900  -3.286  -15.181   6.119  -2.625  -1.154  H27  EUX  74  
EUX  H28  H28  H  0  1  N  N  N  -47.466  -2.290  -16.612   6.282  -2.604   0.619  H28  EUX  75  
EUX  H29  H29  H  0  1  N  N  N  -44.825  -1.879  -11.868  10.789  -2.345  -0.327  H29  EUX  76  
EUX  H30  H30  H  0  1  N  N  N  -44.198  -2.819  -13.264  10.892  -2.215   1.446  H30  EUX  77  
EUX  H31  H31  H  0  1  N  N  N  -44.305  -1.029  -13.363  10.332  -3.729   0.695  H31  EUX  78  
EUX  H32  H32  H  0  1  N  N  N  -51.911   2.268  -13.772   2.917  -3.254   0.720  H32  EUX  79  
EUX  H33  H33  H  0  1  N  N  N  -50.256   2.742  -14.283   2.852  -3.272  -1.059  H33  EUX  80  
EUX  H34  H34  H  0  1  N  N  N  -54.480   2.825  -22.102  -1.201   5.253  -0.181  H34  EUX  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
EUX  C8   N9   DOUB  Y  N   1  
EUX  C8   C7   SING  Y  N   2  
EUX  N9   N10  SING  Y  N   3  
EUX  O14  S12  DOUB  N  N   4  
EUX  N4   C5   DOUB  Y  N   5  
EUX  N4   C3   SING  Y  N   6  
EUX  C7   C3   SING  N  N   7  
EUX  C7   C11  DOUB  Y  N   8  
EUX  N10  S12  SING  N  N   9  
EUX  N10  C11  SING  Y  N  10  
EUX  C5   C6   SING  Y  N  11  
EUX  C3   N2   DOUB  Y  N  12  
EUX  S12  O15  DOUB  N  N  13  
EUX  S12  C13  SING  N  N  14  
EUX  C6   C1   DOUB  Y  N  15  
EUX  C13  C17  SING  N  N  16  
EUX  C13  C16  SING  N  N  17  
EUX  N2   C1   SING  Y  N  18  
EUX  C1   N24  SING  N  N  19  
EUX  C17  C16  SING  N  N  20  
EUX  N24  C22  SING  N  N  21  
EUX  C22  C21  DOUB  Y  N  22  
EUX  C22  N23  SING  Y  N  23  
EUX  C21  C20  SING  Y  N  24  
EUX  C33  C32  SING  N  N  25  
EUX  C32  C34  SING  N  N  26  
EUX  C32  N25  SING  N  N  27  
EUX  N23  C18  DOUB  Y  N  28  
EUX  C20  N25  SING  Y  N  29  
EUX  C20  C19  DOUB  Y  N  30  
EUX  N25  C26  SING  Y  N  31  
EUX  C18  C19  SING  Y  N  32  
EUX  C19  C27  SING  Y  N  33  
EUX  C26  C27  DOUB  Y  N  34  
EUX  C26  C31  SING  Y  N  35  
EUX  C27  C28  SING  Y  N  36  
EUX  C31  C30  DOUB  Y  N  37  
EUX  C28  O42  SING  N  N  38  
EUX  C28  C29  DOUB  Y  N  39  
EUX  C30  C29  SING  Y  N  40  
EUX  C30  N35  SING  N  N  41  
EUX  O42  C43  SING  N  N  42  
EUX  C40  N35  SING  N  N  43  
EUX  C40  C39  SING  N  N  44  
EUX  F47  C44  SING  N  N  45  
EUX  N35  C36  SING  N  N  46  
EUX  C39  N38  SING  N  N  47  
EUX  F45  C44  SING  N  N  48  
EUX  C43  C44  SING  N  N  49  
EUX  C44  F46  SING  N  N  50  
EUX  C36  C37  SING  N  N  51  
EUX  N38  C37  SING  N  N  52  
EUX  N38  C41  SING  N  N  53  
EUX  C5   H1   SING  N  N  54  
EUX  C6   H2   SING  N  N  55  
EUX  C8   H3   SING  N  N  56  
EUX  C11  H4   SING  N  N  57  
EUX  C13  H5   SING  N  N  58  
EUX  C16  H6   SING  N  N  59  
EUX  C16  H7   SING  N  N  60  
EUX  C17  H8   SING  N  N  61  
EUX  C17  H9   SING  N  N  62  
EUX  C18  H10  SING  N  N  63  
EUX  C21  H11  SING  N  N  64  
EUX  C29  H12  SING  N  N  65  
EUX  C31  H13  SING  N  N  66  
EUX  C32  H14  SING  N  N  67  
EUX  C33  H15  SING  N  N  68  
EUX  C33  H16  SING  N  N  69  
EUX  C33  H17  SING  N  N  70  
EUX  C34  H18  SING  N  N  71  
EUX  C34  H19  SING  N  N  72  
EUX  C34  H20  SING  N  N  73  
EUX  C36  H21  SING  N  N  74  
EUX  C36  H22  SING  N  N  75  
EUX  C37  H23  SING  N  N  76  
EUX  C37  H24  SING  N  N  77  
EUX  C39  H25  SING  N  N  78  
EUX  C39  H26  SING  N  N  79  
EUX  C40  H27  SING  N  N  80  
EUX  C40  H28  SING  N  N  81  
EUX  C41  H29  SING  N  N  82  
EUX  C41  H30  SING  N  N  83  
EUX  C41  H31  SING  N  N  84  
EUX  C43  H32  SING  N  N  85  
EUX  C43  H33  SING  N  N  86  
EUX  N24  H34  SING  N  N  87  
#   #
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
EUX  InChI             InChI                 1.03   "InChI=1S/C31H34F3N9O3S/c1-19(2)43-24-14-28(38-27-6-7-35-30(39-27)20-15-37-42(17-20)47(44,45)22-4-5-22)36-16-23(24)29-25(43)12-21(41-10-8-40(3)9-11-41)13-26(29)46-18-31(32,33)34/h6-7,12-17,19,22H,4-5,8-11,18H2,1-3H3,(H,35,36,38,39)"  
EUX  InChIKey          InChI                 1.03   KMBMYNDPNVGEFI-UHFFFAOYSA-N  
EUX  SMILES_CANONICAL  CACTVS                3.385  "CC(C)n1c2cc(Nc3ccnc(n3)c4cnn(c4)[S](=O)(=O)C5CC5)ncc2c6c(OCC(F)(F)F)cc(cc16)N7CCN(C)CC7"  
EUX  SMILES            CACTVS                3.385  "CC(C)n1c2cc(Nc3ccnc(n3)c4cnn(c4)[S](=O)(=O)C5CC5)ncc2c6c(OCC(F)(F)F)cc(cc16)N7CCN(C)CC7"  
EUX  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)n1c2cc(cc(c2c3c1cc(nc3)Nc4ccnc(n4)c5cnn(c5)S(=O)(=O)C6CC6)OCC(F)(F)F)N7CCN(CC7)C"  
EUX  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)n1c2cc(cc(c2c3c1cc(nc3)Nc4ccnc(n4)c5cnn(c5)S(=O)(=O)C6CC6)OCC(F)(F)F)N7CCN(CC7)C"  
#
_pdbx_chem_comp_identifier.comp_id          EUX
_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       "~{N}-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-7-(4-methylpiperazin-1-yl)-5-propan-2-yl-9-[2,2,2-tris(fluoranyl)ethoxy]pyrido[4,3-b]indol-3-amine"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
EUX  "Create component"  2020-01-29  PDBJ  
EUX  "Initial release"   2020-10-07  RCSB  
##
