data_R72
#

_chem_comp.id                                   R72
_chem_comp.name                                 "4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-oxidanyl-~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C32 H42 N6 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-09-10
_chem_comp.pdbx_modified_date                   2020-10-23
_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                       558.714
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    R72
_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       7ACD
_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
R72  C18  C1   C  0  1  N  N  R  -44.356  35.773  26.625    1.026  -0.900   0.243  C18  R72   1  
R72  C14  C2   C  0  1  Y  N  N  -44.501  31.674  24.381   -3.824  -1.346   0.571  C14  R72   2  
R72  C11  C3   C  0  1  Y  N  N  -42.866  30.417  23.049   -6.222  -1.474   0.783  C11  R72   3  
R72  C17  C4   C  0  1  N  N  N  -44.586  34.365  27.127   -0.118  -1.863  -0.082  C17  R72   4  
R72  C10  C5   C  0  1  Y  N  N  -45.609  30.905  23.710   -3.847  -0.082   1.166  C10  R72   5  
R72  C15  C6   C  0  1  N  N  N  -44.979  32.692  25.398   -2.542  -1.943   0.149  C15  R72   6  
R72  C19  C7   C  0  1  N  N  N  -45.262  36.018  25.409    0.747   0.461  -0.402  C19  R72   7  
R72  C22  C8   C  0  1  N  N  N  -42.900  35.923  26.243    2.339  -1.461  -0.308  C22  R72   8  
R72  C20  C9   C  0  1  N  N  N  -44.931  37.320  24.606    1.923   1.400  -0.123  C20  R72   9  
R72  C24  C10  C  0  1  Y  N  N  -41.655  38.109  25.935    4.656  -1.064  -0.384  C24  R72  10  
R72  C26  C11  C  0  1  Y  N  N  -40.145  39.365  27.314    5.883  -2.792  -1.290  C26  R72  11  
R72  C01  C12  C  0  1  N  N  N  -44.379  24.194  21.928  -11.285   1.128  -0.810  C01  R72  12  
R72  C02  C13  C  0  1  N  N  N  -43.200  24.739  22.768  -10.112   2.032  -1.195  C02  R72  13  
R72  C03  C14  C  0  1  N  N  N  -42.528  23.679  23.649  -10.525   2.939  -2.356  C03  R72  14  
R72  C04  C15  C  0  1  N  N  N  -42.158  25.285  21.790   -9.712   2.891   0.008  C04  R72  15  
R72  C05  C16  C  0  1  N  N  N  -42.627  26.611  21.164   -9.244   1.980   1.146  C05  R72  16  
R72  C07  C17  C  0  1  N  N  N  -43.511  28.633  21.366   -7.537   0.392   1.799  C07  R72  17  
R72  C08  C18  C  0  1  Y  N  N  -43.821  29.717  22.421   -6.232  -0.222   1.366  C08  R72  18  
R72  C09  C19  C  0  1  Y  N  N  -45.282  30.003  22.784   -5.047   0.470   1.558  C09  R72  19  
R72  C12  C20  C  0  1  Y  N  N  -43.237  31.469  24.103   -5.024  -2.045   0.382  C12  R72  20  
R72  C21  C21  C  0  1  N  N  N  -43.419  37.473  24.354    3.210   0.772  -0.663  C21  R72  21  
R72  C28  C22  C  0  1  Y  N  N  -40.240  39.795  24.985    7.032  -0.922  -0.586  C28  R72  22  
R72  C30  C23  C  0  1  N  N  N  -39.865  41.947  23.815    8.235   1.095   0.177  C30  R72  23  
R72  C31  C24  C  0  1  Y  N  N  -41.129  42.459  23.105    9.651   1.608   0.247  C31  R72  24  
R72  C32  C25  C  0  1  Y  N  N  -42.112  43.006  23.823   10.178   2.327  -0.809  C32  R72  25  
R72  C33  C26  C  0  1  Y  N  N  -43.323  43.594  23.109   11.477   2.797  -0.745  C33  R72  26  
R72  C34  C27  C  0  1  Y  N  N  -43.345  43.579  21.775   12.248   2.547   0.375  C34  R72  27  
R72  C35  C28  C  0  1  Y  N  N  -42.186  42.969  20.969   11.720   1.828   1.431  C35  R72  28  
R72  C36  C29  C  0  1  Y  N  N  -41.126  42.468  21.582   10.420   1.363   1.370  C36  R72  29  
R72  C37  C30  C  0  1  Y  N  N  -41.160  38.894  24.789    5.831  -0.342  -0.193  C37  R72  30  
R72  C40  C31  C  0  1  N  N  N  -44.100  27.074  22.797   -8.473   0.309  -0.434  C40  R72  31  
R72  C41  C32  C  0  1  N  N  N  -43.837  25.813  23.650   -8.919   1.171  -1.618  C41  R72  32  
R72  N06  N1   N  0  1  N  N  N  -43.095  27.536  22.023   -8.101   1.178   0.693  N06  R72  33  
R72  N16  N2   N  0  1  N  N  N  -43.988  33.448  26.173   -1.390  -1.270   0.337  N16  R72  34  
R72  N23  N3   N  0  1  N  N  N  -42.673  37.136  25.539    3.433  -0.527  -0.014  N23  R72  35  
R72  N25  N4   N  0  1  Y  N  N  -41.190  38.308  27.100    4.725  -2.276  -0.931  N25  R72  36  
R72  N27  N5   N  0  1  Y  N  N  -39.682  40.072  26.317    7.016  -2.139  -1.127  N27  R72  37  
R72  N29  N6   N  0  1  N  N  N  -39.762  40.527  23.793    8.230  -0.243  -0.418  N29  R72  38  
R72  O13  O1   O  0  1  N  N  N  -42.259  32.223  24.794   -5.013  -3.275  -0.190  O13  R72  39  
R72  O38  O2   O  0  1  N  N  N  -44.660  36.675  27.666    1.130  -0.744   1.660  O38  R72  40  
R72  O39  O3   O  0  1  N  N  N  -46.198  32.848  25.529   -2.526  -3.043  -0.369  O39  R72  41  
R72  H1   H1   H  0  1  N  N  N  -41.828  30.239  22.812   -7.149  -2.010   0.640  H1   R72  42  
R72  H2   H2   H  0  1  N  N  N  -45.665  34.169  27.208   -0.141  -2.051  -1.156  H2   R72  43  
R72  H3   H3   H  0  1  N  N  N  -44.115  34.238  28.113    0.037  -2.803   0.448  H3   R72  44  
R72  H4   H4   H  0  1  N  N  N  -46.642  31.080  23.972   -2.926   0.461   1.319  H4   R72  45  
R72  H5   H5   H  0  1  N  N  N  -46.301  36.087  25.763    0.628   0.336  -1.478  H5   R72  46  
R72  H6   H6   H  0  1  N  N  N  -45.163  35.160  24.728   -0.166   0.883   0.019  H6   R72  47  
R72  H7   H7   H  0  1  N  N  N  -42.609  35.077  25.603    2.547  -2.423   0.161  H7   R72  48  
R72  H8   H8   H  0  1  N  N  N  -42.288  35.919  27.157    2.253  -1.594  -1.386  H8   R72  49  
R72  H9   H9   H  0  1  N  N  N  -45.286  38.190  25.178    1.750   2.356  -0.615  H9   R72  50  
R72  H10  H10  H  0  1  N  N  N  -45.451  37.282  23.637    2.018   1.555   0.952  H10  R72  51  
R72  H11  H11  H  0  1  N  N  N  -39.769  39.544  28.310    5.904  -3.777  -1.731  H11  R72  52  
R72  H12  H12  H  0  1  N  N  N  -45.152  23.791  22.599  -11.567   0.516  -1.666  H12  R72  53  
R72  H13  H13  H  0  1  N  N  N  -44.806  25.008  21.324  -10.990   0.482   0.017  H13  R72  54  
R72  H14  H14  H  0  1  N  N  N  -44.017  23.395  21.264  -12.133   1.742  -0.507  H14  R72  55  
R72  H15  H15  H  0  1  N  N  N  -43.262  23.274  24.360  -11.373   3.554  -2.053  H15  R72  56  
R72  H16  H16  H  0  1  N  N  N  -42.144  22.866  23.016   -9.689   3.583  -2.629  H16  R72  57  
R72  H17  H17  H  0  1  N  N  N  -41.695  24.137  24.203  -10.807   2.327  -3.212  H17  R72  58  
R72  H18  H18  H  0  1  N  N  N  -41.995  24.548  20.990   -8.902   3.562  -0.277  H18  R72  59  
R72  H19  H19  H  0  1  N  N  N  -41.214  25.456  22.329  -10.570   3.476   0.339  H19  R72  60  
R72  H20  H20  H  0  1  N  N  N  -41.773  27.051  20.628   -8.945   2.589   1.999  H20  R72  61  
R72  H21  H21  H  0  1  N  N  N  -43.430  26.380  20.448  -10.059   1.318   1.440  H21  R72  62  
R72  H22  H22  H  0  1  N  N  N  -42.721  28.986  20.686   -8.236  -0.397   2.077  H22  R72  63  
R72  H23  H23  H  0  1  N  N  N  -44.417  28.403  20.787   -7.365   1.044   2.656  H23  R72  64  
R72  H24  H24  H  0  1  N  N  N  -46.066  29.460  22.277   -5.064   1.447   2.019  H24  R72  65  
R72  H25  H25  H  0  1  N  N  N  -43.119  36.803  23.535    3.120   0.630  -1.740  H25  R72  66  
R72  H26  H26  H  0  1  N  N  N  -43.202  38.514  24.074    4.052   1.432  -0.453  H26  R72  67  
R72  H27  H27  H  0  1  N  N  N  -38.983  42.372  23.314    7.816   1.048   1.182  H27  R72  68  
R72  H28  H28  H  0  1  N  N  N  -39.889  42.282  24.862    7.635   1.768  -0.435  H28  R72  69  
R72  H29  H29  H  0  1  N  N  N  -42.050  43.032  24.901    9.576   2.522  -1.684  H29  R72  70  
R72  H30  H30  H  0  1  N  N  N  -44.145  44.013  23.670   11.889   3.359  -1.570  H30  R72  71  
R72  H31  H31  H  0  1  N  N  N  -44.190  44.002  21.253   13.262   2.914   0.425  H31  R72  72  
R72  H32  H32  H  0  1  N  N  N  -42.238  42.949  19.890   12.321   1.637   2.308  H32  R72  73  
R72  H33  H33  H  0  1  N  N  N  -40.288  42.079  21.022   10.007   0.801   2.194  H33  R72  74  
R72  H34  H34  H  0  1  N  N  N  -41.556  38.724  23.799    5.810   0.644   0.247  H34  R72  75  
R72  H35  H35  H  0  1  N  N  N  -44.380  27.883  23.487   -9.292  -0.345  -0.133  H35  R72  76  
R72  H36  H36  H  0  1  N  N  N  -44.948  26.849  22.133   -7.615  -0.295  -0.728  H36  R72  77  
R72  H37  H37  H  0  1  N  N  N  -44.788  25.439  24.058   -9.211   0.527  -2.447  H37  R72  78  
R72  H38  H38  H  0  1  N  N  N  -43.156  26.063  24.477   -8.097   1.815  -1.929  H38  R72  79  
R72  H40  H40  H  0  1  N  N  N  -43.001  33.342  26.056   -1.403  -0.392   0.750  H40  R72  80  
R72  H41  H41  H  0  1  N  N  N  -40.288  40.200  23.008    9.063  -0.655  -0.695  H41  R72  81  
R72  H42  H42  H  0  1  N  N  N  -42.686  32.817  25.400   -5.100  -3.261  -1.153  H42  R72  82  
R72  H43  H43  H  0  1  N  N  N  -44.090  36.507  28.407    0.332  -0.390   2.076  H43  R72  83  
#   #
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
R72  C35  C36  DOUB  Y  N   1  
R72  C35  C34  SING  Y  N   2  
R72  C05  C04  SING  N  N   3  
R72  C05  N06  SING  N  N   4  
R72  C07  N06  SING  N  N   5  
R72  C07  C08  SING  N  N   6  
R72  C36  C31  SING  Y  N   7  
R72  C34  C33  DOUB  Y  N   8  
R72  C04  C02  SING  N  N   9  
R72  C01  C02  SING  N  N  10  
R72  N06  C40  SING  N  N  11  
R72  C08  C09  DOUB  Y  N  12  
R72  C08  C11  SING  Y  N  13  
R72  C02  C03  SING  N  N  14  
R72  C02  C41  SING  N  N  15  
R72  C09  C10  SING  Y  N  16  
R72  C40  C41  SING  N  N  17  
R72  C11  C12  DOUB  Y  N  18  
R72  C31  C30  SING  N  N  19  
R72  C31  C32  DOUB  Y  N  20  
R72  C33  C32  SING  Y  N  21  
R72  C10  C14  DOUB  Y  N  22  
R72  N29  C30  SING  N  N  23  
R72  N29  C28  SING  N  N  24  
R72  C12  C14  SING  Y  N  25  
R72  C12  O13  SING  N  N  26  
R72  C21  C20  SING  N  N  27  
R72  C21  N23  SING  N  N  28  
R72  C14  C15  SING  N  N  29  
R72  C20  C19  SING  N  N  30  
R72  C37  C28  DOUB  Y  N  31  
R72  C37  C24  SING  Y  N  32  
R72  C28  N27  SING  Y  N  33  
R72  C15  O39  DOUB  N  N  34  
R72  C15  N16  SING  N  N  35  
R72  C19  C18  SING  N  N  36  
R72  N23  C24  SING  N  N  37  
R72  N23  C22  SING  N  N  38  
R72  C24  N25  DOUB  Y  N  39  
R72  N16  C17  SING  N  N  40  
R72  C22  C18  SING  N  N  41  
R72  N27  C26  DOUB  Y  N  42  
R72  C18  C17  SING  N  N  43  
R72  C18  O38  SING  N  N  44  
R72  N25  C26  SING  Y  N  45  
R72  C11  H1   SING  N  N  46  
R72  C17  H2   SING  N  N  47  
R72  C17  H3   SING  N  N  48  
R72  C10  H4   SING  N  N  49  
R72  C19  H5   SING  N  N  50  
R72  C19  H6   SING  N  N  51  
R72  C22  H7   SING  N  N  52  
R72  C22  H8   SING  N  N  53  
R72  C20  H9   SING  N  N  54  
R72  C20  H10  SING  N  N  55  
R72  C26  H11  SING  N  N  56  
R72  C01  H12  SING  N  N  57  
R72  C01  H13  SING  N  N  58  
R72  C01  H14  SING  N  N  59  
R72  C03  H15  SING  N  N  60  
R72  C03  H16  SING  N  N  61  
R72  C03  H17  SING  N  N  62  
R72  C04  H18  SING  N  N  63  
R72  C04  H19  SING  N  N  64  
R72  C05  H20  SING  N  N  65  
R72  C05  H21  SING  N  N  66  
R72  C07  H22  SING  N  N  67  
R72  C07  H23  SING  N  N  68  
R72  C09  H24  SING  N  N  69  
R72  C21  H25  SING  N  N  70  
R72  C21  H26  SING  N  N  71  
R72  C30  H27  SING  N  N  72  
R72  C30  H28  SING  N  N  73  
R72  C32  H29  SING  N  N  74  
R72  C33  H30  SING  N  N  75  
R72  C34  H31  SING  N  N  76  
R72  C35  H32  SING  N  N  77  
R72  C36  H33  SING  N  N  78  
R72  C37  H34  SING  N  N  79  
R72  C40  H35  SING  N  N  80  
R72  C40  H36  SING  N  N  81  
R72  C41  H37  SING  N  N  82  
R72  C41  H38  SING  N  N  83  
R72  N16  H40  SING  N  N  84  
R72  N29  H41  SING  N  N  85  
R72  O13  H42  SING  N  N  86  
R72  O38  H43  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
R72  InChI             InChI                 1.03   "InChI=1S/C32H42N6O3/c1-31(2)12-15-37(16-13-31)20-25-9-10-26(27(39)17-25)30(40)34-21-32(41)11-6-14-38(22-32)29-18-28(35-23-36-29)33-19-24-7-4-3-5-8-24/h3-5,7-10,17-18,23,39,41H,6,11-16,19-22H2,1-2H3,(H,34,40)(H,33,35,36)/t32-/m1/s1"  
R72  InChIKey          InChI                 1.03   PWYRDVXYAOGDNK-JGCGQSQUSA-N  
R72  SMILES_CANONICAL  CACTVS                3.385  "CC1(C)CCN(CC1)Cc2ccc(c(O)c2)C(=O)NC[C@]3(O)CCCN(C3)c4cc(NCc5ccccc5)ncn4"  
R72  SMILES            CACTVS                3.385  "CC1(C)CCN(CC1)Cc2ccc(c(O)c2)C(=O)NC[C]3(O)CCCN(C3)c4cc(NCc5ccccc5)ncn4"  
R72  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC1(CCN(CC1)Cc2ccc(c(c2)O)C(=O)NC[C@@]3(CCCN(C3)c4cc(ncn4)NCc5ccccc5)O)C"  
R72  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1(CCN(CC1)Cc2ccc(c(c2)O)C(=O)NCC3(CCCN(C3)c4cc(ncn4)NCc5ccccc5)O)C"  
#
_pdbx_chem_comp_identifier.comp_id          R72
_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       "4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-oxidanyl-~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
R72  "Create component"  2020-09-10  PDBE  
R72  "Initial release"   2020-10-28  RCSB  
##
