data_EW4
#

_chem_comp.id                                   EW4
_chem_comp.name                                 "[3-(4-amino-6-methyl-1H-imidazo[4,5-c]pyridin-1-yl)-3-methylazetidin-1-yl][1-({1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl}methyl)-1H-pyrrol-3-yl]methanone"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C29 H39 N7 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        MTF9975
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-02-05
_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                       501.666
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    EW4
_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       6CBY
_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
EW4  C4   C1   C  0  1  Y  N  N   -8.710  -11.884  24.187   -0.327   0.073  -0.819  C4   EW4   1  
EW4  C5   C2   C  0  1  Y  N  N   -8.675  -10.648  24.816    0.696  -0.586  -1.444  C5   EW4   2  
EW4  C6   C3   C  0  1  N  N  N   -7.190   -9.454  26.479    2.807  -1.736  -0.782  C6   EW4   3  
EW4  N1   N1   N  0  1  Y  N  N   -7.582  -10.597  25.640    1.574  -0.993  -0.507  N1   EW4   4  
EW4  C7   C4   C  0  1  N  N  N   -6.041   -8.642  25.892    3.955  -0.751  -1.011  C7   EW4   5  
EW4  C8   C5   C  0  1  N  N  N   -5.304   -7.744  26.881    5.214  -1.520  -1.421  C8   EW4   6  
EW4  N2   N2   N  0  1  N  N  N   -4.493   -6.297  24.985    6.603   0.175  -0.324  N2   EW4   7  
EW4  C9   C6   C  0  1  N  N  N   -4.113   -7.042  26.210    6.374  -0.536  -1.589  C9   EW4   8  
EW4  C10  C7   C  0  1  N  N  R   -3.351   -5.647  24.301    7.797   1.027  -0.407  C10  EW4   9  
EW4  C11  C8   C  0  1  N  N  N   -3.766   -4.281  23.828    7.958   1.802   0.883  C11  EW4  10  
EW4  C12  C9   C  0  1  N  N  N   -3.041   -3.267  23.346    7.868   1.199   2.025  C12  EW4  11  
EW4  N3   N3   N  0  1  Y  N  N  -13.125   -9.956  21.766   -4.804   0.350   0.584  N3   EW4  12  
EW4  C13  C10  C  0  1  N  N  N   -1.570   -3.160  23.095    7.603  -0.290   2.085  C13  EW4  13  
EW4  C14  C11  C  0  1  N  N  N   -0.597   -3.835  24.079    8.863  -1.030   1.631  C14  EW4  14  
EW4  C15  C12  C  0  1  N  N  N   -0.784   -5.346  24.116    8.891  -1.169   0.119  C15  EW4  15  
EW4  N4   N4   N  0  1  Y  N  N  -13.134   -7.837  21.007   -5.151  -1.777   0.929  N4   EW4  16  
EW4  O    O1   O  0  1  N  N  N   -9.438  -13.316  22.473   -1.641   0.630  -2.663  O    EW4  17  
EW4  C3   C13  C  0  1  N  N  N   -9.729  -12.387  23.224   -1.507   0.681  -1.455  C3   EW4  18  
EW4  N    N5   N  0  1  N  N  N  -10.958  -11.833  23.204   -2.439   1.295  -0.699  N    EW4  19  
EW4  C2   C14  C  0  1  N  N  N  -11.987  -12.188  22.217   -2.596   1.547   0.746  C2   EW4  20  
EW4  C21  C15  C  0  1  N  N  N  -11.727  -10.723  23.784   -3.708   1.992  -0.985  C21  EW4  21  
EW4  C1   C16  C  0  1  N  N  N  -12.866  -11.033  22.770   -4.107   1.633   0.460  C1   EW4  22  
EW4  C24  C17  C  0  1  Y  N  N  -13.818   -9.979  20.569   -6.146   0.130   0.382  C24  EW4  23  
EW4  C25  C18  C  0  1  Y  N  N  -14.411  -11.004  19.846   -7.236   0.923   0.031  C25  EW4  24  
EW4  C26  C19  C  0  1  Y  N  N  -15.001  -10.666  18.632   -8.468   0.345  -0.083  C26  EW4  25  
EW4  C27  C20  C  0  1  N  N  N  -15.590  -11.707  17.728   -9.650   1.199  -0.463  C27  EW4  26  
EW4  N5   N6   N  0  1  Y  N  N  -15.028   -9.393  18.182   -8.648  -0.949   0.132  N5   EW4  27  
EW4  C28  C21  C  0  1  Y  N  N  -14.463   -8.381  18.891   -7.653  -1.753   0.467  C28  EW4  28  
EW4  N6   N7   N  0  1  N  N  N  -14.552   -7.151  18.364   -7.895  -3.104   0.682  N6   EW4  29  
EW4  C23  C22  C  0  1  Y  N  N  -13.820   -8.657  20.121   -6.354  -1.242   0.607  C23  EW4  30  
EW4  C22  C23  C  0  1  Y  N  N  -12.741   -8.654  21.956   -4.242  -0.846   0.916  C22  EW4  31  
EW4  C    C24  C  0  1  N  N  N  -14.151  -11.485  23.449   -4.811   2.769   1.204  C    EW4  32  
EW4  C20  C25  C  0  1  Y  N  N   -7.562  -12.603  24.664   -0.014   0.045   0.614  C20  EW4  33  
EW4  C19  C26  C  0  1  Y  N  N   -6.913  -11.793  25.542    1.151  -0.616   0.734  C19  EW4  34  
EW4  C18  C27  C  0  1  N  N  N   -6.460   -7.810  24.694    4.235   0.019   0.283  C18  EW4  35  
EW4  C17  C28  C  0  1  N  N  N   -5.259   -7.136  24.042    5.423   0.958   0.065  C17  EW4  36  
EW4  C16  C29  C  0  1  N  N  N   -1.966   -5.838  24.942    9.037   0.154  -0.611  C16  EW4  37  
EW4  H1   H1   H  0  1  N  N  N   -9.394   -9.854  24.678    0.785  -0.751  -2.507  H1   EW4  38  
EW4  H2   H2   H  0  1  N  N  N   -8.061   -8.792  26.597    3.042  -2.377   0.067  H2   EW4  39  
EW4  H3   H3   H  0  1  N  N  N   -6.882   -9.833  27.464    2.671  -2.349  -1.673  H3   EW4  40  
EW4  H4   H4   H  0  1  N  N  N   -5.303   -9.370  25.524    3.683  -0.051  -1.801  H4   EW4  41  
EW4  H5   H5   H  0  1  N  N  N   -6.000   -6.983  27.263    5.464  -2.248  -0.649  H5   EW4  42  
EW4  H6   H6   H  0  1  N  N  N   -4.935   -8.357  27.717    5.035  -2.036  -2.364  H6   EW4  43  
EW4  H8   H8   H  0  1  N  N  N   -3.365   -7.802  25.940    7.276  -1.082  -1.867  H8   EW4  44  
EW4  H9   H9   H  0  1  N  N  N   -3.674   -6.334  26.928    6.130   0.183  -2.371  H9   EW4  45  
EW4  H10  H10  H  0  1  N  N  N   -3.264   -6.216  23.364    7.695   1.719  -1.243  H10  EW4  46  
EW4  H11  H11  H  0  1  N  N  N   -4.827   -4.087  23.888    8.148   2.865   0.850  H11  EW4  47  
EW4  H12  H12  H  0  1  N  N  N   -3.608   -2.382  23.098    7.984   1.761   2.940  H12  EW4  48  
EW4  H13  H13  H  0  1  N  N  N   -1.379   -3.595  22.103    7.358  -0.578   3.108  H13  EW4  49  
EW4  H14  H14  H  0  1  N  N  N   -1.322   -2.088  23.080    6.773  -0.541   1.424  H14  EW4  50  
EW4  H15  H15  H  0  1  N  N  N    0.434   -3.612  23.769    9.742  -0.474   1.957  H15  EW4  51  
EW4  H16  H16  H  0  1  N  N  N   -0.772   -3.430  25.087    8.879  -2.022   2.083  H16  EW4  52  
EW4  H17  H17  H  0  1  N  N  N   -0.923   -5.696  23.083    9.725  -1.813  -0.156  H17  EW4  53  
EW4  H18  H18  H  0  1  N  N  N    0.131   -5.791  24.534    7.965  -1.644  -0.204  H18  EW4  54  
EW4  H19  H19  H  0  1  N  N  N  -12.418  -13.191  22.351   -2.315   0.698   1.370  H19  EW4  55  
EW4  H20  H20  H  0  1  N  N  N  -11.675  -12.060  21.170   -2.159   2.487   1.082  H20  EW4  56  
EW4  H21  H21  H  0  1  N  N  N  -11.263   -9.734  23.658   -3.593   3.062  -1.157  H21  EW4  57  
EW4  H22  H22  H  0  1  N  N  N  -12.006  -10.865  24.838   -4.316   1.502  -1.747  H22  EW4  58  
EW4  H23  H23  H  0  1  N  N  N  -14.415  -12.021  20.210   -7.108   1.981  -0.148  H23  EW4  59  
EW4  H24  H24  H  0  1  N  N  N  -15.960  -11.229  16.809   -9.754   1.214  -1.548  H24  EW4  60  
EW4  H25  H25  H  0  1  N  N  N  -14.819  -12.448  17.470  -10.555   0.786  -0.018  H25  EW4  61  
EW4  H26  H26  H  0  1  N  N  N  -16.423  -12.209  18.241   -9.497   2.215  -0.098  H26  EW4  62  
EW4  H27  H27  H  0  1  N  N  N  -15.045   -7.195  17.495   -8.793  -3.458   0.586  H27  EW4  63  
EW4  H28  H28  H  0  1  N  N  N  -15.044   -6.552  18.996   -7.165  -3.694   0.928  H28  EW4  64  
EW4  H29  H29  H  0  1  N  N  N  -12.166   -8.329  22.811   -3.195  -1.000   1.131  H29  EW4  65  
EW4  H30  H30  H  0  1  N  N  N  -13.922  -12.276  24.179   -4.721   2.610   2.279  H30  EW4  66  
EW4  H31  H31  H  0  1  N  N  N  -14.612  -10.631  23.966   -4.348   3.719   0.938  H31  EW4  67  
EW4  H32  H32  H  0  1  N  N  N  -14.848  -11.875  22.692   -5.865   2.787   0.926  H32  EW4  68  
EW4  H33  H33  H  0  1  N  N  N   -7.269  -13.602  24.378   -0.602   0.471   1.414  H33  EW4  69  
EW4  H34  H34  H  0  1  N  N  N   -6.012  -12.050  26.079    1.668  -0.816   1.661  H34  EW4  70  
EW4  H35  H35  H  0  1  N  N  N   -7.169   -7.037  25.025    3.355   0.602   0.557  H35  EW4  71  
EW4  H36  H36  H  0  1  N  N  N   -6.948   -8.464  23.956    4.468  -0.685   1.082  H36  EW4  72  
EW4  H37  H37  H  0  1  N  N  N   -4.592   -7.915  23.643    5.634   1.497   0.989  H37  EW4  73  
EW4  H38  H38  H  0  1  N  N  N   -5.617   -6.502  23.218    5.183   1.670  -0.724  H38  EW4  74  
EW4  H39  H39  H  0  1  N  N  N   -1.825   -6.913  25.128    9.171  -0.036  -1.676  H39  EW4  75  
EW4  H40  H40  H  0  1  N  N  N   -1.959   -5.296  25.899    9.912   0.680  -0.228  H40  EW4  76  
#   #
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
EW4  C27  C26  SING  N  N   1  
EW4  N5   C26  DOUB  Y  N   2  
EW4  N5   C28  SING  Y  N   3  
EW4  N6   C28  SING  N  N   4  
EW4  C26  C25  SING  Y  N   5  
EW4  C28  C23  DOUB  Y  N   6  
EW4  C25  C24  DOUB  Y  N   7  
EW4  C23  C24  SING  Y  N   8  
EW4  C23  N4   SING  Y  N   9  
EW4  C24  N3   SING  Y  N  10  
EW4  N4   C22  DOUB  Y  N  11  
EW4  N3   C22  SING  Y  N  12  
EW4  N3   C1   SING  N  N  13  
EW4  C2   C1   SING  N  N  14  
EW4  C2   N    SING  N  N  15  
EW4  O    C3   DOUB  N  N  16  
EW4  C1   C    SING  N  N  17  
EW4  C1   C21  SING  N  N  18  
EW4  C13  C12  SING  N  N  19  
EW4  C13  C14  SING  N  N  20  
EW4  N    C3   SING  N  N  21  
EW4  N    C21  SING  N  N  22  
EW4  C3   C4   SING  N  N  23  
EW4  C12  C11  DOUB  N  N  24  
EW4  C11  C10  SING  N  N  25  
EW4  C17  C18  SING  N  N  26  
EW4  C17  N2   SING  N  N  27  
EW4  C14  C15  SING  N  N  28  
EW4  C15  C16  SING  N  N  29  
EW4  C4   C20  SING  Y  N  30  
EW4  C4   C5   DOUB  Y  N  31  
EW4  C10  C16  SING  N  N  32  
EW4  C10  N2   SING  N  N  33  
EW4  C20  C19  DOUB  Y  N  34  
EW4  C18  C7   SING  N  N  35  
EW4  C5   N1   SING  Y  N  36  
EW4  N2   C9   SING  N  N  37  
EW4  C19  N1   SING  Y  N  38  
EW4  N1   C6   SING  N  N  39  
EW4  C7   C6   SING  N  N  40  
EW4  C7   C8   SING  N  N  41  
EW4  C9   C8   SING  N  N  42  
EW4  C5   H1   SING  N  N  43  
EW4  C6   H2   SING  N  N  44  
EW4  C6   H3   SING  N  N  45  
EW4  C7   H4   SING  N  N  46  
EW4  C8   H5   SING  N  N  47  
EW4  C8   H6   SING  N  N  48  
EW4  C9   H8   SING  N  N  49  
EW4  C9   H9   SING  N  N  50  
EW4  C10  H10  SING  N  N  51  
EW4  C11  H11  SING  N  N  52  
EW4  C12  H12  SING  N  N  53  
EW4  C13  H13  SING  N  N  54  
EW4  C13  H14  SING  N  N  55  
EW4  C14  H15  SING  N  N  56  
EW4  C14  H16  SING  N  N  57  
EW4  C15  H17  SING  N  N  58  
EW4  C15  H18  SING  N  N  59  
EW4  C2   H19  SING  N  N  60  
EW4  C2   H20  SING  N  N  61  
EW4  C21  H21  SING  N  N  62  
EW4  C21  H22  SING  N  N  63  
EW4  C25  H23  SING  N  N  64  
EW4  C27  H24  SING  N  N  65  
EW4  C27  H25  SING  N  N  66  
EW4  C27  H26  SING  N  N  67  
EW4  N6   H27  SING  N  N  68  
EW4  N6   H28  SING  N  N  69  
EW4  C22  H29  SING  N  N  70  
EW4  C    H30  SING  N  N  71  
EW4  C    H31  SING  N  N  72  
EW4  C    H32  SING  N  N  73  
EW4  C20  H33  SING  N  N  74  
EW4  C19  H34  SING  N  N  75  
EW4  C18  H35  SING  N  N  76  
EW4  C18  H36  SING  N  N  77  
EW4  C17  H37  SING  N  N  78  
EW4  C17  H38  SING  N  N  79  
EW4  C16  H39  SING  N  N  80  
EW4  C16  H40  SING  N  N  81  
#   #
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
EW4  SMILES            ACDLabs               12.01  "c1(ccn(c1)CC3CCN(C2CCCCC=C2)CC3)C(=O)N6CC(n4cnc5c4cc(C)nc5N)(C6)C"  
EW4  InChI             InChI                 1.03   "InChI=1S/C29H39N7O/c1-21-15-25-26(27(30)32-21)31-20-36(25)29(2)18-35(19-29)28(37)23-11-12-33(17-23)16-22-9-13-34(14-10-22)24-7-5-3-4-6-8-24/h5,7,11-12,15,17,20,22,24H,3-4,6,8-10,13-14,16,18-19H2,1-2H3,(H2,30,32)/t24-/m0/s1"  
EW4  InChIKey          InChI                 1.03   AVKAVKZKOFSSMY-DEOSSOPVSA-N  
EW4  SMILES_CANONICAL  CACTVS                3.385  "Cc1cc2n(cnc2c(N)n1)[C@@]3(C)CN(C3)C(=O)c4ccn(C[C@@H]5CCN(CC5)[C@@H]6CCCCC=C6)c4"  
EW4  SMILES            CACTVS                3.385  "Cc1cc2n(cnc2c(N)n1)[C]3(C)CN(C3)C(=O)c4ccn(C[CH]5CCN(CC5)[CH]6CCCCC=C6)c4"  
EW4  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "Cc1cc2c(c(n1)N)ncn2C3(CN(C3)C(=O)c4ccn(c4)CC5CCN(CC5)[C@@H]6CCCCC=C6)C"  
EW4  SMILES            "OpenEye OEToolkits"  2.0.6  "Cc1cc2c(c(n1)N)ncn2C3(CN(C3)C(=O)c4ccn(c4)CC5CCN(CC5)C6CCCCC=C6)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
EW4  "SYSTEMATIC NAME"  ACDLabs               12.01  "[3-(4-amino-6-methyl-1H-imidazo[4,5-c]pyridin-1-yl)-3-methylazetidin-1-yl][1-({1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl}methyl)-1H-pyrrol-3-yl]methanone"  
EW4  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "[3-(4-azanyl-6-methyl-imidazo[4,5-c]pyridin-1-yl)-3-methyl-azetidin-1-yl]-[1-[[1-[(1~{R})-cyclohept-2-en-1-yl]piperidin-4-yl]methyl]pyrrol-3-yl]methanone"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
EW4  "Create component"    2018-02-05  RCSB  
EW4  "Other modification"  2018-02-26  RCSB  
EW4  "Initial release"     2018-03-14  RCSB  
EW4  "Modify synonyms"     2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     EW4
_pdbx_chem_comp_synonyms.name        MTF9975
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
