data_UE2
#

_chem_comp.id                                   UE2
_chem_comp.name                                 "(R)-N-((3-hydroxy-1-(6-(methylamino)pyrimidin-4-yl)piperidin-3-yl)methyl)-4-((4-methylpiperidin-1-yl)methyl)benzamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C26 H38 N6 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "4-[(4,4-dimethylpiperidin-1-yl)methyl]-~{N}-[[(3~{R})-1-[6-(methylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]benzamide"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-02-11
_chem_comp.pdbx_modified_date                   2021-08-27
_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                       466.619
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UE2
_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       7NHI
_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
UE2  C10  C1   C  0  1  Y  N  N  -43.370  31.073  24.304   -2.362  -2.005   0.982  C10  UE2   1  
UE2  C13  C2   C  0  1  Y  N  N  -44.589  31.677  24.143   -1.602  -1.025   0.343  C13  UE2   2  
UE2  C17  C3   C  0  1  N  N  R  -44.265  35.839  26.458    2.517   1.516  -0.313  C17  UE2   3  
UE2  C20  C4   C  0  1  N  N  N  -43.296  37.599  24.213    4.622   0.088  -1.698  C20  UE2   4  
UE2  C21  C5   C  0  1  N  N  N  -42.755  36.095  26.222    4.001   1.678   0.024  C21  UE2   5  
UE2  C01  C6   C  0  1  N  N  N  -42.388  24.133  23.807   -9.499   1.872   1.365  C01  UE2   6  
UE2  C02  C7   C  0  1  N  N  N  -43.248  24.955  22.820   -8.652   1.056   0.386  C02  UE2   7  
UE2  C03  C8   C  0  1  N  N  N  -44.523  24.146  22.388   -9.083   1.371  -1.048  C03  UE2   8  
UE2  C04  C9   C  0  1  N  N  N  -43.768  26.201  23.556   -7.174   1.414   0.567  C04  UE2   9  
UE2  C05  C10  C  0  1  N  N  N  -44.085  27.319  22.483   -6.328   0.551  -0.372  C05  UE2  10  
UE2  C07  C11  C  0  1  N  N  N  -43.167  28.850  21.188   -5.647  -1.722  -0.854  C07  UE2  11  
UE2  C08  C12  C  0  1  Y  N  N  -43.688  29.875  22.223   -4.222  -1.474  -0.431  C08  UE2  12  
UE2  C09  C13  C  0  1  Y  N  N  -42.919  30.179  23.336   -3.667  -2.225   0.590  C09  UE2  13  
UE2  C11  C14  C  0  1  Y  N  N  -44.912  30.508  22.055   -3.475  -0.497  -1.064  C11  UE2  14  
UE2  C12  C15  C  0  1  Y  N  N  -45.367  31.413  23.022   -2.168  -0.270  -0.686  C12  UE2  15  
UE2  C14  C16  C  0  1  N  N  N  -45.032  32.690  25.236   -0.202  -0.786   0.754  C14  UE2  16  
UE2  C16  C17  C  0  1  N  N  N  -44.435  34.375  27.026    1.918   0.397   0.542  C16  UE2  17  
UE2  C18  C18  C  0  1  N  N  N  -45.009  36.022  25.136    2.370   1.161  -1.795  C18  UE2  18  
UE2  C19  C19  C  0  1  N  N  N  -44.769  37.450  24.622    3.157  -0.120  -2.086  C19  UE2  19  
UE2  C23  C20  C  0  1  Y  N  N  -41.480  38.284  25.850    6.031   0.493   0.145  C23  UE2  20  
UE2  C25  C21  C  0  1  Y  N  N  -40.048  39.178  27.455    7.756   1.667   1.122  C25  UE2  21  
UE2  C27  C22  C  0  1  Y  N  N  -40.187  40.165  25.343    8.197  -0.479   0.409  C27  UE2  22  
UE2  C29  C23  C  0  1  N  N  N  -40.762  41.631  23.376    8.638  -2.782  -0.366  C29  UE2  23  
UE2  C30  C24  C  0  1  Y  N  N  -41.097  39.235  24.957    6.882  -0.595  -0.029  C30  UE2  24  
UE2  C33  C25  C  0  1  N  N  N  -42.782  26.673  20.934   -7.950  -1.246  -0.278  C33  UE2  25  
UE2  C34  C26  C  0  1  N  N  N  -42.429  25.305  21.583   -8.845  -0.438   0.663  C34  UE2  26  
UE2  N06  N1   N  0  1  N  N  N  -43.010  27.628  21.795   -6.547  -0.868  -0.067  N06  UE2  27  
UE2  N15  N2   N  0  1  N  N  N  -43.972  33.415  25.991    0.530   0.161   0.135  N15  UE2  28  
UE2  N22  N3   N  0  1  N  N  N  -42.476  37.290  25.403    4.710   0.426  -0.270  N22  UE2  29  
UE2  N24  N4   N  0  1  Y  N  N  -40.976  38.244  27.077    6.503   1.597   0.720  N24  UE2  30  
UE2  N26  N5   N  0  1  Y  N  N  -39.664  40.134  26.582    8.592   0.660   0.975  N26  UE2  31  
UE2  N28  N6   N  0  1  N  N  N  -39.797  41.180  24.372    9.084  -1.534   0.258  N28  UE2  32  
UE2  O31  O1   O  0  1  N  N  N  -44.770  36.704  27.427    1.831   2.741  -0.045  O31  UE2  33  
UE2  O32  O2   O  0  1  N  N  N  -46.170  32.903  25.477    0.289  -1.444   1.650  O32  UE2  34  
UE2  H1   H1   H  0  1  N  N  N  -42.765  31.288  25.172   -1.930  -2.592   1.778  H1   UE2  35  
UE2  H2   H2   H  0  1  N  N  N  -43.058  36.898  23.400    5.182  -0.827  -1.890  H2   UE2  36  
UE2  H3   H3   H  0  1  N  N  N  -43.101  38.628  23.878    5.042   0.902  -2.289  H3   UE2  37  
UE2  H4   H4   H  0  1  N  N  N  -42.330  35.218  25.712    4.424   2.484  -0.575  H4   UE2  38  
UE2  H5   H5   H  0  1  N  N  N  -42.268  36.223  27.200    4.109   1.916   1.082  H5   UE2  39  
UE2  H6   H6   H  0  1  N  N  N  -42.986  23.885  24.696   -9.356   2.934   1.171  H6   UE2  40  
UE2  H7   H7   H  0  1  N  N  N  -42.055  23.205  23.318  -10.551   1.616   1.236  H7   UE2  41  
UE2  H8   H8   H  0  1  N  N  N  -41.511  24.724  24.109   -9.193   1.645   2.386  H8   UE2  42  
UE2  H9   H9   H  0  1  N  N  N  -45.116  23.892  23.279   -8.481   0.788  -1.745  H9   UE2  43  
UE2  H10  H10  H  0  1  N  N  N  -45.131  24.757  21.705  -10.135   1.116  -1.176  H10  UE2  44  
UE2  H11  H11  H  0  1  N  N  N  -44.215  23.222  21.877   -8.940   2.434  -1.245  H11  UE2  45  
UE2  H12  H12  H  0  1  N  N  N  -43.002  26.565  24.257   -7.023   2.467   0.329  H12  UE2  46  
UE2  H13  H13  H  0  1  N  N  N  -44.683  25.949  24.112   -6.878   1.227   1.599  H13  UE2  47  
UE2  H14  H14  H  0  1  N  N  N  -44.453  28.218  22.998   -6.615   0.749  -1.405  H14  UE2  48  
UE2  H15  H15  H  0  1  N  N  N  -44.859  26.948  21.795   -5.274   0.793  -0.236  H15  UE2  49  
UE2  H16  H16  H  0  1  N  N  N  -42.199  29.189  20.791   -5.758  -1.487  -1.913  H16  UE2  50  
UE2  H17  H17  H  0  1  N  N  N  -43.890  28.760  20.364   -5.900  -2.769  -0.686  H17  UE2  51  
UE2  H18  H18  H  0  1  N  N  N  -41.952  29.714  23.455   -4.255  -2.986   1.081  H18  UE2  52  
UE2  H19  H19  H  0  1  N  N  N  -45.512  30.303  21.181   -3.915   0.086  -1.860  H19  UE2  53  
UE2  H20  H20  H  0  1  N  N  N  -46.320  31.905  22.897   -1.586   0.493  -1.181  H20  UE2  54  
UE2  H21  H21  H  0  1  N  N  N  -45.493  34.188  27.260    2.497  -0.515   0.404  H21  UE2  55  
UE2  H22  H22  H  0  1  N  N  N  -43.832  34.258  27.938    1.944   0.689   1.592  H22  UE2  56  
UE2  H23  H23  H  0  1  N  N  N  -46.086  35.863  25.293    1.317   1.003  -2.029  H23  UE2  57  
UE2  H24  H24  H  0  1  N  N  N  -44.635  35.297  24.399    2.760   1.976  -2.405  H24  UE2  58  
UE2  H25  H25  H  0  1  N  N  N  -45.005  38.172  25.418    3.091  -0.354  -3.148  H25  UE2  59  
UE2  H26  H26  H  0  1  N  N  N  -45.414  37.641  23.751    2.740  -0.942  -1.504  H26  UE2  60  
UE2  H27  H27  H  0  1  N  N  N  -39.625  39.150  28.448    8.108   2.578   1.585  H27  UE2  61  
UE2  H28  H28  H  0  1  N  N  N  -40.297  42.393  22.733    9.467  -3.489  -0.397  H28  UE2  62  
UE2  H29  H29  H  0  1  N  N  N  -41.080  40.776  22.761    7.820  -3.207   0.215  H29  UE2  63  
UE2  H30  H30  H  0  1  N  N  N  -41.637  42.064  23.883    8.296  -2.579  -1.381  H30  UE2  64  
UE2  H31  H31  H  0  1  N  N  N  -41.509  39.250  23.959    6.530  -1.505  -0.492  H31  UE2  65  
UE2  H32  H32  H  0  1  N  N  N  -41.942  26.979  20.293   -8.075  -2.309  -0.074  H32  UE2  66  
UE2  H33  H33  H  0  1  N  N  N  -43.684  26.541  20.318   -8.230  -1.040  -1.312  H33  UE2  67  
UE2  H34  H34  H  0  1  N  N  N  -42.590  24.518  20.832   -8.576  -0.654   1.697  H34  UE2  68  
UE2  H35  H35  H  0  1  N  N  N  -41.367  25.326  21.870   -9.888  -0.707   0.495  H35  UE2  69  
UE2  H37  H37  H  0  1  N  N  N  -43.000  33.263  25.811    0.139   0.687  -0.581  H37  UE2  70  
UE2  H38  H38  H  0  1  N  N  N  -39.011  40.817  23.872   10.000  -1.446   0.566  H38  UE2  71  
UE2  H39  H39  H  0  1  N  N  N  -44.298  36.578  28.242    0.884   2.711  -0.237  H39  UE2  72  
#   #
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
UE2  C33  C34  SING  N  N   1  
UE2  C33  N06  SING  N  N   2  
UE2  C07  N06  SING  N  N   3  
UE2  C07  C08  SING  N  N   4  
UE2  C34  C02  SING  N  N   5  
UE2  N06  C05  SING  N  N   6  
UE2  C11  C08  DOUB  Y  N   7  
UE2  C11  C12  SING  Y  N   8  
UE2  C08  C09  SING  Y  N   9  
UE2  C03  C02  SING  N  N  10  
UE2  C05  C04  SING  N  N  11  
UE2  C02  C04  SING  N  N  12  
UE2  C02  C01  SING  N  N  13  
UE2  C12  C13  DOUB  Y  N  14  
UE2  C09  C10  DOUB  Y  N  15  
UE2  C29  N28  SING  N  N  16  
UE2  C13  C10  SING  Y  N  17  
UE2  C13  C14  SING  N  N  18  
UE2  C20  C19  SING  N  N  19  
UE2  C20  N22  SING  N  N  20  
UE2  N28  C27  SING  N  N  21  
UE2  C19  C18  SING  N  N  22  
UE2  C30  C27  DOUB  Y  N  23  
UE2  C30  C23  SING  Y  N  24  
UE2  C18  C17  SING  N  N  25  
UE2  C14  O32  DOUB  N  N  26  
UE2  C14  N15  SING  N  N  27  
UE2  C27  N26  SING  Y  N  28  
UE2  N22  C23  SING  N  N  29  
UE2  N22  C21  SING  N  N  30  
UE2  C23  N24  DOUB  Y  N  31  
UE2  N15  C16  SING  N  N  32  
UE2  C21  C17  SING  N  N  33  
UE2  C17  C16  SING  N  N  34  
UE2  C17  O31  SING  N  N  35  
UE2  N26  C25  DOUB  Y  N  36  
UE2  N24  C25  SING  Y  N  37  
UE2  C10  H1   SING  N  N  38  
UE2  C20  H2   SING  N  N  39  
UE2  C20  H3   SING  N  N  40  
UE2  C21  H4   SING  N  N  41  
UE2  C21  H5   SING  N  N  42  
UE2  C01  H6   SING  N  N  43  
UE2  C01  H7   SING  N  N  44  
UE2  C01  H8   SING  N  N  45  
UE2  C03  H9   SING  N  N  46  
UE2  C03  H10  SING  N  N  47  
UE2  C03  H11  SING  N  N  48  
UE2  C04  H12  SING  N  N  49  
UE2  C04  H13  SING  N  N  50  
UE2  C05  H14  SING  N  N  51  
UE2  C05  H15  SING  N  N  52  
UE2  C07  H16  SING  N  N  53  
UE2  C07  H17  SING  N  N  54  
UE2  C09  H18  SING  N  N  55  
UE2  C11  H19  SING  N  N  56  
UE2  C12  H20  SING  N  N  57  
UE2  C16  H21  SING  N  N  58  
UE2  C16  H22  SING  N  N  59  
UE2  C18  H23  SING  N  N  60  
UE2  C18  H24  SING  N  N  61  
UE2  C19  H25  SING  N  N  62  
UE2  C19  H26  SING  N  N  63  
UE2  C25  H27  SING  N  N  64  
UE2  C29  H28  SING  N  N  65  
UE2  C29  H29  SING  N  N  66  
UE2  C29  H30  SING  N  N  67  
UE2  C30  H31  SING  N  N  68  
UE2  C33  H32  SING  N  N  69  
UE2  C33  H33  SING  N  N  70  
UE2  C34  H34  SING  N  N  71  
UE2  C34  H35  SING  N  N  72  
UE2  N15  H37  SING  N  N  73  
UE2  N28  H38  SING  N  N  74  
UE2  O31  H39  SING  N  N  75  
#   #
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
UE2  InChI             InChI                 1.03   "InChI=1S/C26H38N6O2/c1-25(2)10-13-31(14-11-25)16-20-5-7-21(8-6-20)24(33)28-17-26(34)9-4-12-32(18-26)23-15-22(27-3)29-19-30-23/h5-8,15,19,34H,4,9-14,16-18H2,1-3H3,(H,28,33)(H,27,29,30)/t26-/m1/s1"  
UE2  InChIKey          InChI                 1.03   IIFMUBYLGZFTQM-AREMUKBSSA-N  
UE2  SMILES_CANONICAL  CACTVS                3.385  "CNc1cc(ncn1)N2CCC[C@@](O)(CNC(=O)c3ccc(CN4CCC(C)(C)CC4)cc3)C2"  
UE2  SMILES            CACTVS                3.385  "CNc1cc(ncn1)N2CCC[C](O)(CNC(=O)c3ccc(CN4CCC(C)(C)CC4)cc3)C2"  
UE2  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC1(CCN(CC1)Cc2ccc(cc2)C(=O)NC[C@@]3(CCCN(C3)c4cc(ncn4)NC)O)C"  
UE2  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1(CCN(CC1)Cc2ccc(cc2)C(=O)NCC3(CCCN(C3)c4cc(ncn4)NC)O)C"  
#
_pdbx_chem_comp_identifier.comp_id          UE2
_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]-~{N}-[[(3~{R})-1-[6-(methylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]benzamide"
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     UE2
_pdbx_chem_comp_synonyms.name        "4-[(4,4-dimethylpiperidin-1-yl)methyl]-~{N}-[[(3~{R})-1-[6-(methylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]benzamide"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
UE2  "Create component"  2021-02-11  PDBE  
UE2  "Initial release"   2021-09-01  RCSB  
##
