data_RMK
#

_chem_comp.id                                   RMK
_chem_comp.name                                 "~{N}-[(2~{S})-1,1-dicyclopropyl-3-[[4-(3,5-dimethyl-1~{H}-pyrazol-4-yl)phenyl]amino]-3-oxidanylidene-propan-2-yl]-2-propan-2-yl-pyrazole-3-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C27 H34 N6 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-10-09
_chem_comp.pdbx_modified_date                   2022-04-15
_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                       474.598
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    RMK
_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       7AMA
_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
RMK  C23  C1   C  0  1  N  N  N  -10.710  -14.794  -19.453   1.347  -4.221  -0.938  C23  RMK   1  
RMK  C24  C2   C  0  1  N  N  N  -12.206  -12.540  -19.312   1.945  -1.703   2.009  C24  RMK   2  
RMK  C25  C3   C  0  1  N  N  N  -12.976  -11.294  -19.751   2.786  -0.493   2.419  C25  RMK   3  
RMK  C21  C4   C  0  1  N  N  N  -12.066  -14.966  -18.768   1.280  -3.508   0.414  C21  RMK   4  
RMK  C14  C5   C  0  1  Y  N  N  -14.010  -16.255  -15.077   4.905   0.934  -0.830  C14  RMK   5  
RMK  C15  C6   C  0  1  Y  N  N  -14.058  -17.368  -15.861   6.179   0.991  -1.368  C15  RMK   6  
RMK  C16  C7   C  0  1  Y  N  N  -14.310  -18.473  -15.084   6.637   2.283  -1.098  C16  RMK   7  
RMK  C13  C8   C  0  1  N  N  N  -13.777  -14.908  -15.587   3.991  -0.220  -0.843  C13  RMK   8  
RMK  C12  C9   C  0  1  Y  N  N  -17.794  -11.627  -17.508  -3.005  -1.753  -0.334  C12  RMK   9  
RMK  C11  C10  C  0  1  Y  N  N  -18.960  -10.925  -17.286  -4.282  -1.257  -0.174  C11  RMK  10  
RMK  N3   N1   N  0  1  N  N  N  -13.961  -14.743  -16.870   2.746  -0.099  -0.344  N3   RMK  11  
RMK  C4   C11  C  0  1  Y  N  N  -17.676   -9.066  -16.621  -3.438   0.988  -0.429  C4   RMK  12  
RMK  C5   C12  C  0  1  Y  N  N  -18.895   -9.635  -16.847  -4.506   0.117  -0.220  C5   RMK  13  
RMK  C2   C13  C  0  1  Y  N  N  -16.570  -11.020  -17.295  -1.942  -0.882  -0.542  C2   RMK  14  
RMK  O1   O1   O  0  1  N  N  N  -13.420  -13.976  -14.926   4.361  -1.283  -1.305  O1   RMK  15  
RMK  N5   N2   N  0  1  Y  N  N  -14.228  -16.709  -13.864   4.668   2.161  -0.278  N5   RMK  16  
RMK  C17  C14  C  0  1  N  N  N  -14.306  -16.091  -12.547   3.435   2.555   0.407  C17  RMK  17  
RMK  C19  C15  C  0  1  N  N  N  -15.255  -16.945  -11.688   3.734   3.698   1.379  C19  RMK  18  
RMK  C18  C16  C  0  1  N  N  N  -12.857  -16.059  -12.072   2.404   3.018  -0.624  C18  RMK  19  
RMK  N4   N3   N  0  1  Y  N  N  -14.429  -18.091  -13.819   5.692   2.917  -0.452  N4   RMK  20  
RMK  C    C17  C  0  1  N  N  S  -13.791  -13.458  -17.533   1.806  -1.219  -0.438  C    RMK  21  
RMK  C20  C18  C  0  1  N  N  N  -12.984  -13.729  -18.795   2.166  -2.276   0.608  C20  RMK  22  
RMK  C26  C19  C  0  1  N  N  N  -12.614  -12.360  -20.758   3.076  -1.868   3.026  C26  RMK  23  
RMK  C22  C20  C  0  1  N  N  N  -10.784  -15.075  -17.955   1.973  -4.867   0.301  C22  RMK  24  
RMK  C1   C21  C  0  1  N  N  N  -15.170  -12.854  -17.763   0.405  -0.722  -0.189  C1   RMK  25  
RMK  O    O2   O  0  1  N  N  N  -16.135  -13.516  -18.149   0.225   0.276   0.477  O    RMK  26  
RMK  N    N4   N  0  1  N  N  N  -15.347  -11.582  -17.430  -0.647  -1.387  -0.705  N    RMK  27  
RMK  C3   C22  C  0  1  Y  N  N  -16.520   -9.743  -16.845  -2.163   0.489  -0.589  C3   RMK  28  
RMK  C6   C23  C  0  1  Y  N  N  -20.156   -8.886  -16.590  -5.880   0.653  -0.048  C6   RMK  29  
RMK  C9   C24  C  0  1  Y  N  N  -20.869   -8.800  -15.293  -6.317   1.434   0.982  C9   RMK  30  
RMK  C10  C25  C  0  1  N  N  N  -20.451   -9.416  -13.996  -5.494   1.908   2.151  C10  RMK  31  
RMK  N2   N5   N  0  1  Y  N  N  -21.964   -8.070  -15.498  -7.621   1.704   0.764  N2   RMK  32  
RMK  N1   N6   N  0  1  Y  N  N  -22.080   -7.642  -16.824  -8.004   1.077  -0.428  N1   RMK  33  
RMK  C7   C26  C  0  1  Y  N  N  -21.010   -8.115  -17.530  -6.966   0.453  -0.921  C7   RMK  34  
RMK  C8   C27  C  0  1  N  N  N  -20.740   -7.920  -19.007  -6.940  -0.350  -2.196  C8   RMK  35  
RMK  H1   H1   H  0  1  N  N  N  -10.338  -15.568  -20.141   0.426  -4.660  -1.322  H1   RMK  36  
RMK  H2   H2   H  0  1  N  N  N  -10.396  -13.803  -19.812   2.024  -3.814  -1.689  H2   RMK  37  
RMK  H3   H3   H  0  1  N  N  N  -11.145  -12.437  -19.040   0.922  -1.754   2.381  H3   RMK  38  
RMK  H4   H4   H  0  1  N  N  N  -12.472  -10.316  -19.779   3.498  -0.105   1.690  H4   RMK  39  
RMK  H5   H5   H  0  1  N  N  N  -14.024  -11.158  -19.445   2.317   0.253   3.060  H5   RMK  40  
RMK  H6   H6   H  0  1  N  N  N  -12.572  -15.921  -18.972   0.314  -3.476   0.919  H6   RMK  41  
RMK  H7   H7   H  0  1  N  N  N  -13.919  -17.380  -16.932   6.706   0.204  -1.887  H7   RMK  42  
RMK  H8   H8   H  0  1  N  N  N  -14.397  -19.487  -15.444   7.600   2.686  -1.373  H8   RMK  43  
RMK  H9   H9   H  0  1  N  N  N  -17.837  -12.651  -17.848  -2.830  -2.818  -0.294  H9   RMK  44  
RMK  H10  H10  H  0  1  N  N  N  -19.918  -11.393  -17.458  -5.108  -1.934  -0.013  H10  RMK  45  
RMK  H11  H11  H  0  1  N  N  N  -14.230  -15.533  -17.420   2.471   0.730   0.078  H11  RMK  46  
RMK  H12  H12  H  0  1  N  N  N  -17.629   -8.051  -16.255  -3.610   2.054  -0.465  H12  RMK  47  
RMK  H13  H13  H  0  1  N  N  N  -14.697  -15.065  -12.620   3.038   1.703   0.960  H13  RMK  48  
RMK  H14  H14  H  0  1  N  N  N  -15.337  -16.505  -10.683   4.468   3.368   2.114  H14  RMK  49  
RMK  H15  H15  H  0  1  N  N  N  -16.249  -16.973  -12.158   4.130   4.550   0.827  H15  RMK  50  
RMK  H16  H16  H  0  1  N  N  N  -14.858  -17.968  -11.609   2.816   3.991   1.889  H16  RMK  51  
RMK  H17  H17  H  0  1  N  N  N  -12.808  -15.604  -11.072   2.191   2.203  -1.316  H17  RMK  52  
RMK  H18  H18  H  0  1  N  N  N  -12.463  -17.085  -12.027   1.486   3.311  -0.114  H18  RMK  53  
RMK  H19  H19  H  0  1  N  N  N  -12.254  -15.465  -12.775   2.801   3.870  -1.176  H19  RMK  54  
RMK  H20  H20  H  0  1  N  N  N  -13.214  -12.782  -16.884   1.864  -1.658  -1.434  H20  RMK  55  
RMK  H21  H21  H  0  1  N  N  N  -13.731  -13.946  -19.573   3.213  -2.560   0.492  H21  RMK  56  
RMK  H22  H22  H  0  1  N  N  N  -13.401  -12.997  -21.189   2.797  -2.026   4.068  H22  RMK  57  
RMK  H23  H23  H  0  1  N  N  N  -11.849  -12.155  -21.522   3.978  -2.384   2.697  H23  RMK  58  
RMK  H24  H24  H  0  1  N  N  N  -10.464  -16.051  -17.563   1.464  -5.729   0.730  H24  RMK  59  
RMK  H25  H25  H  0  1  N  N  N  -10.522  -14.286  -17.234   3.061  -4.883   0.364  H25  RMK  60  
RMK  H26  H26  H  0  1  N  N  N  -14.540  -11.013  -17.272  -0.507  -2.215  -1.190  H26  RMK  61  
RMK  H27  H27  H  0  1  N  N  N  -15.567   -9.267  -16.666  -1.335   1.164  -0.750  H27  RMK  62  
RMK  H28  H28  H  0  1  N  N  N  -19.818   -8.708  -13.441  -5.033   2.865   1.906  H28  RMK  63  
RMK  H29  H29  H  0  1  N  N  N  -21.344   -9.655  -13.399  -6.136   2.027   3.024  H29  RMK  64  
RMK  H30  H30  H  0  1  N  N  N  -19.884  -10.338  -14.194  -4.717   1.176   2.370  H30  RMK  65  
RMK  H31  H31  H  0  1  N  N  N  -22.629   -7.852  -14.783  -8.194   2.239   1.335  H31  RMK  66  
RMK  H32  H32  H  0  1  N  N  N  -21.550   -7.324  -19.453  -6.676   0.301  -3.029  H32  RMK  67  
RMK  H33  H33  H  0  1  N  N  N  -19.783   -7.393  -19.138  -6.202  -1.147  -2.109  H33  RMK  68  
RMK  H34  H34  H  0  1  N  N  N  -20.690   -8.901  -19.503  -7.925  -0.785  -2.372  H34  RMK  69  
#   #
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
RMK  C26  C25  SING  N  N   1  
RMK  C26  C24  SING  N  N   2  
RMK  C25  C24  SING  N  N   3  
RMK  C23  C21  SING  N  N   4  
RMK  C23  C22  SING  N  N   5  
RMK  C24  C20  SING  N  N   6  
RMK  C8   C7   SING  N  N   7  
RMK  C20  C21  SING  N  N   8  
RMK  C20  C    SING  N  N   9  
RMK  C21  C22  SING  N  N  10  
RMK  O    C1   DOUB  N  N  11  
RMK  C1   C    SING  N  N  12  
RMK  C1   N    SING  N  N  13  
RMK  C    N3   SING  N  N  14  
RMK  C7   N1   DOUB  Y  N  15  
RMK  C7   C6   SING  Y  N  16  
RMK  C12  C2   DOUB  Y  N  17  
RMK  C12  C11  SING  Y  N  18  
RMK  N    C2   SING  N  N  19  
RMK  C2   C3   SING  Y  N  20  
RMK  C11  C5   DOUB  Y  N  21  
RMK  N3   C13  SING  N  N  22  
RMK  C5   C4   SING  Y  N  23  
RMK  C5   C6   SING  N  N  24  
RMK  C3   C4   DOUB  Y  N  25  
RMK  N1   N2   SING  Y  N  26  
RMK  C6   C9   DOUB  Y  N  27  
RMK  C15  C16  SING  Y  N  28  
RMK  C15  C14  DOUB  Y  N  29  
RMK  C13  C14  SING  N  N  30  
RMK  C13  O1   DOUB  N  N  31  
RMK  N2   C9   SING  Y  N  32  
RMK  C9   C10  SING  N  N  33  
RMK  C16  N4   DOUB  Y  N  34  
RMK  C14  N5   SING  Y  N  35  
RMK  N5   N4   SING  Y  N  36  
RMK  N5   C17  SING  N  N  37  
RMK  C17  C18  SING  N  N  38  
RMK  C17  C19  SING  N  N  39  
RMK  C23  H1   SING  N  N  40  
RMK  C23  H2   SING  N  N  41  
RMK  C24  H3   SING  N  N  42  
RMK  C25  H4   SING  N  N  43  
RMK  C25  H5   SING  N  N  44  
RMK  C21  H6   SING  N  N  45  
RMK  C15  H7   SING  N  N  46  
RMK  C16  H8   SING  N  N  47  
RMK  C12  H9   SING  N  N  48  
RMK  C11  H10  SING  N  N  49  
RMK  N3   H11  SING  N  N  50  
RMK  C4   H12  SING  N  N  51  
RMK  C17  H13  SING  N  N  52  
RMK  C19  H14  SING  N  N  53  
RMK  C19  H15  SING  N  N  54  
RMK  C19  H16  SING  N  N  55  
RMK  C18  H17  SING  N  N  56  
RMK  C18  H18  SING  N  N  57  
RMK  C18  H19  SING  N  N  58  
RMK  C    H20  SING  N  N  59  
RMK  C20  H21  SING  N  N  60  
RMK  C26  H22  SING  N  N  61  
RMK  C26  H23  SING  N  N  62  
RMK  C22  H24  SING  N  N  63  
RMK  C22  H25  SING  N  N  64  
RMK  N    H26  SING  N  N  65  
RMK  C3   H27  SING  N  N  66  
RMK  C10  H28  SING  N  N  67  
RMK  C10  H29  SING  N  N  68  
RMK  C10  H30  SING  N  N  69  
RMK  N2   H31  SING  N  N  70  
RMK  C8   H32  SING  N  N  71  
RMK  C8   H33  SING  N  N  72  
RMK  C8   H34  SING  N  N  73  
#   #
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
RMK  InChI             InChI                 1.03   "InChI=1S/C27H34N6O2/c1-15(2)33-22(13-14-28-33)26(34)30-25(24(19-5-6-19)20-7-8-20)27(35)29-21-11-9-18(10-12-21)23-16(3)31-32-17(23)4/h9-15,19-20,24-25H,5-8H2,1-4H3,(H,29,35)(H,30,34)(H,31,32)/t25-/m0/s1"  
RMK  InChIKey          InChI                 1.03   CQKVACARDGYEMU-VWLOTQADSA-N  
RMK  SMILES_CANONICAL  CACTVS                3.385  "CC(C)n1nccc1C(=O)N[C@@H](C(C2CC2)C3CC3)C(=O)Nc4ccc(cc4)c5c(C)[nH]nc5C"  
RMK  SMILES            CACTVS                3.385  "CC(C)n1nccc1C(=O)N[CH](C(C2CC2)C3CC3)C(=O)Nc4ccc(cc4)c5c(C)[nH]nc5C"  
RMK  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1c(c(n[nH]1)C)c2ccc(cc2)NC(=O)[C@H](C(C3CC3)C4CC4)NC(=O)c5ccnn5C(C)C"  
RMK  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1c(c(n[nH]1)C)c2ccc(cc2)NC(=O)C(C(C3CC3)C4CC4)NC(=O)c5ccnn5C(C)C"  
#
_pdbx_chem_comp_identifier.comp_id          RMK
_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~{S})-1,1-dicyclopropyl-3-[[4-(3,5-dimethyl-1~{H}-pyrazol-4-yl)phenyl]amino]-3-oxidanylidene-propan-2-yl]-2-propan-2-yl-pyrazole-3-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
RMK  "Create component"  2020-10-09  PDBE  
RMK  "Initial release"   2022-04-20  RCSB  
##
