data_NR5
#

_chem_comp.id                                   NR5
_chem_comp.name                                 "5-[[5-chloranyl-2-(2,2,6,6-tetramethylmorpholin-4-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C25 H35 Cl N6 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-12-11
_chem_comp.pdbx_modified_date                   2020-04-17
_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                       503.037
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    NR5
_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       6TON
_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
NR5  C1   C1   C   0  1  N  N  N  21.536  -11.196  20.677  -4.166   2.106  -1.184  C1   NR5   1  
NR5  N2   N1   N   0  1  N  N  N  25.046  -11.117  15.977  -0.134  -2.175  -0.885  N2   NR5   2  
NR5  N3   N2   N   0  1  Y  N  N  24.129   -9.914  14.364   1.869  -1.045  -0.365  N3   NR5   3  
NR5  C4   C2   C   0  1  N  N  N  21.223  -15.360  18.827  -6.265  -0.591   1.983  C4   NR5   4  
NR5  C5   C3   C   0  1  N  N  N  19.956  -15.546  18.027  -6.328  -0.308   3.486  C5   NR5   5  
NR5  C6   C4   C   0  1  N  N  N  22.360  -16.151  18.225  -7.596  -0.206   1.335  C6   NR5   6  
NR5  C7   C5   C   0  1  Y  N  N  22.938  -11.284  18.916  -2.772   0.386  -0.994  C7   NR5   7  
NR5  C10  C6   C   0  1  Y  N  N  25.205  -10.574  14.773   1.215  -2.185  -0.565  C10  NR5   8  
NR5  C11  C7   C   0  1  Y  N  N  24.092   -9.477  13.120   3.158  -1.051  -0.059  C11  NR5   9  
NR5  C13  C8   C   0  1  Y  N  N  26.253  -10.813  13.892   1.907  -3.393  -0.448  C13  NR5  10  
NR5  C14  C9   C   0  1  N  N  N  21.887   -8.677  13.701   5.226  -0.062   0.471  C14  NR5  11  
NR5  C15  C10  C   0  1  N  N  N  21.777   -7.161  13.887   5.941   1.289   0.527  C15  NR5  12  
NR5  C16  C11  C   0  1  N  N  N  20.524   -6.830  14.656   7.324   1.069   1.170  C16  NR5  13  
NR5  C17  C12  C   0  1  N  N  N  22.992   -6.576  14.569   6.164   1.800  -0.902  C17  NR5  14  
NR5  C19  C13  C   0  1  N  N  N  23.774   -6.127  11.479   3.307   3.165   0.141  C19  NR5  15  
NR5  C20  C14  C   0  1  N  N  N  21.669   -6.494  10.201   3.365   2.970   2.617  C20  NR5  16  
NR5  C22  C15  C   0  1  Y  N  N  23.777   -9.371  17.133  -0.103   0.101  -1.692  C22  NR5  17  
NR5  C23  C16  C   0  1  Y  N  N  22.927   -9.002  18.160  -0.745   1.302  -1.921  C23  NR5  18  
NR5  C24  C17  C   0  1  Y  N  N  22.497   -9.980  19.042  -2.079   1.451  -1.574  C24  NR5  19  
NR5  CL   CL1  CL  0  0  N  N  N  27.663  -11.706  14.333   1.098  -4.908  -0.700  CL   NR5  20  
NR5  C12  C18  C   0  1  Y  N  N  26.130  -10.293  12.615   3.251  -3.354  -0.126  C12  NR5  21  
NR5  N4   N3   N   0  1  Y  N  N  25.048   -9.626  12.209   3.839  -2.181   0.059  N4   NR5  22  
NR5  N5   N4   N   0  1  N  N  N  22.962   -8.876  12.743   3.809   0.154   0.143  N5   NR5  23  
NR5  C21  C19  C   0  1  N  N  N  22.702   -8.399  11.392   3.176   0.920   1.225  C21  NR5  24  
NR5  C18  C20  C   0  1  N  N  N  22.470   -6.889  11.418   3.820   2.305   1.303  C18  NR5  25  
NR5  O2   O1   O   0  1  N  N  N  21.679   -6.517  12.584   5.229   2.235   1.295  O2   NR5  26  
NR5  C9   C21  C   0  1  Y  N  N  24.197  -10.692  16.997  -0.790  -0.960  -1.114  C9   NR5  27  
NR5  C8   C22  C   0  1  Y  N  N  23.819  -11.646  17.921  -2.125  -0.818  -0.765  C8   NR5  28  
NR5  N    N5   N   0  1  N  N  N  21.636   -9.937  20.130  -2.980   2.510  -1.677  N    NR5  29  
NR5  C    C23  C   0  1  N  N  N  20.928   -8.749  20.587  -2.687   3.836  -2.226  C    NR5  30  
NR5  N1   N6   N   0  1  N  N  N  22.343  -12.014  19.918  -4.071   0.831  -0.761  N1   NR5  31  
NR5  O    O2   O   0  1  N  N  N  20.877  -11.520  21.638  -5.170   2.791  -1.125  O    NR5  32  
NR5  C2   C24  C   0  1  N  N  N  22.468  -13.452  20.110  -5.152   0.045  -0.162  C2   NR5  33  
NR5  C3   C25  C   0  1  N  N  N  21.573  -13.885  18.954  -5.136   0.231   1.357  C3   NR5  34  
NR5  O1   O3   O   0  1  N  N  N  20.985  -15.878  20.141  -6.016  -1.982   1.770  O1   NR5  35  
NR5  H1   H1   H   0  1  N  N  N  25.601  -11.925  16.173  -0.623  -3.010  -0.950  H1   NR5  36  
NR5  H2   H2   H   0  1  N  N  N  19.144  -14.961  18.484  -6.518   0.753   3.648  H2   NR5  37  
NR5  H3   H3   H   0  1  N  N  N  20.120  -15.201  16.995  -7.133  -0.893   3.932  H3   NR5  38  
NR5  H4   H4   H   0  1  N  N  N  19.681  -16.611  18.018  -5.380  -0.582   3.947  H4   NR5  39  
NR5  H5   H5   H   0  1  N  N  N  23.270  -16.000  18.824  -7.551  -0.407   0.265  H5   NR5  40  
NR5  H6   H6   H   0  1  N  N  N  22.099  -17.220  18.218  -8.400  -0.791   1.781  H6   NR5  41  
NR5  H7   H7   H   0  1  N  N  N  22.539  -15.810  17.195  -7.786   0.855   1.497  H7   NR5  42  
NR5  H8   H8   H   0  1  N  N  N  20.943   -9.085  13.310   5.685  -0.688  -0.294  H8   NR5  43  
NR5  H9   H9   H   0  1  N  N  N  22.129   -9.165  14.657   5.303  -0.557   1.439  H9   NR5  44  
NR5  H10  H10  H   0  1  N  N  N  20.566   -7.303  15.648   7.898   0.365   0.567  H10  NR5  45  
NR5  H11  H11  H   0  1  N  N  N  20.443   -5.739  14.773   7.856   2.020   1.221  H11  NR5  46  
NR5  H12  H12  H   0  1  N  N  N  19.647   -7.206  14.108   7.198   0.669   2.176  H12  NR5  47  
NR5  H13  H13  H   0  1  N  N  N  23.111   -7.032  15.563   5.202   1.915  -1.401  H13  NR5  48  
NR5  H14  H14  H   0  1  N  N  N  23.887   -6.780  13.963   6.674   2.763  -0.868  H14  NR5  49  
NR5  H15  H15  H   0  1  N  N  N  22.863   -5.489  14.678   6.776   1.084  -1.452  H15  NR5  50  
NR5  H16  H16  H   0  1  N  N  N  24.337   -6.433  12.373   3.724   4.169   0.221  H16  NR5  51  
NR5  H17  H17  H   0  1  N  N  N  24.368   -6.345  10.579   3.615   2.718  -0.805  H17  NR5  52  
NR5  H18  H18  H   0  1  N  N  N  23.566   -5.048  11.528   2.220   3.219   0.181  H18  NR5  53  
NR5  H19  H19  H   0  1  N  N  N  21.497   -5.408  10.211   3.683   2.359   3.462  H19  NR5  54  
NR5  H20  H20  H   0  1  N  N  N  22.224   -6.769   9.292   3.812   3.961   2.696  H20  NR5  55  
NR5  H21  H21  H   0  1  N  N  N  20.702   -7.018  10.213   2.279   3.059   2.622  H21  NR5  56  
NR5  H22  H22  H   0  1  N  N  N  24.119   -8.627  16.429   0.936  -0.014  -1.963  H22  NR5  57  
NR5  H23  H23  H   0  1  N  N  N  22.606   -7.977  18.272  -0.208   2.125  -2.371  H23  NR5  58  
NR5  H24  H24  H   0  1  N  N  N  26.943  -10.433  11.919   3.816  -4.270  -0.028  H24  NR5  59  
NR5  H25  H25  H   0  1  N  N  N  21.808   -8.900  10.992   2.110   1.023   1.022  H25  NR5  60  
NR5  H26  H26  H   0  1  N  N  N  23.567   -8.626  10.751   3.317   0.398   2.172  H26  NR5  61  
NR5  H27  H27  H   0  1  N  N  N  24.205  -12.653  17.865  -2.658  -1.642  -0.316  H27  NR5  62  
NR5  H28  H28  H   0  1  N  N  N  20.317   -9.001  21.466  -2.891   3.839  -3.297  H28  NR5  63  
NR5  H29  H29  H   0  1  N  N  N  21.656   -7.970  20.858  -3.314   4.580  -1.735  H29  NR5  64  
NR5  H30  H30  H   0  1  N  N  N  20.276   -8.378  19.782  -1.638   4.076  -2.056  H30  NR5  65  
NR5  H31  H31  H   0  1  N  N  N  22.080  -13.780  21.086  -6.110   0.380  -0.559  H31  NR5  66  
NR5  H32  H32  H   0  1  N  N  N  23.504  -13.802  19.991  -5.009  -1.010  -0.400  H32  NR5  67  
NR5  H33  H33  H   0  1  N  N  N  22.078  -13.589  18.023  -5.279   1.285   1.595  H33  NR5  68  
NR5  H34  H34  H   0  1  N  N  N  20.627  -13.333  19.050  -4.179  -0.105   1.754  H34  NR5  69  
NR5  H35  H35  H   0  1  N  N  N  21.768  -15.774  20.669  -6.693  -2.564   2.142  H35  NR5  70  
#   #
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
NR5  C20  C18  SING  N  N   1  
NR5  C21  C18  SING  N  N   2  
NR5  C21  N5   SING  N  N   3  
NR5  C18  C19  SING  N  N   4  
NR5  C18  O2   SING  N  N   5  
NR5  N4   C12  DOUB  Y  N   6  
NR5  N4   C11  SING  Y  N   7  
NR5  O2   C15  SING  N  N   8  
NR5  C12  C13  SING  Y  N   9  
NR5  N5   C11  SING  N  N  10  
NR5  N5   C14  SING  N  N  11  
NR5  C11  N3   DOUB  Y  N  12  
NR5  C14  C15  SING  N  N  13  
NR5  C15  C17  SING  N  N  14  
NR5  C15  C16  SING  N  N  15  
NR5  C13  CL   SING  N  N  16  
NR5  C13  C10  DOUB  Y  N  17  
NR5  N3   C10  SING  Y  N  18  
NR5  C10  N2   SING  N  N  19  
NR5  N2   C9   SING  N  N  20  
NR5  C9   C22  DOUB  Y  N  21  
NR5  C9   C8   SING  Y  N  22  
NR5  C22  C23  SING  Y  N  23  
NR5  C8   C7   DOUB  Y  N  24  
NR5  C5   C4   SING  N  N  25  
NR5  C23  C24  DOUB  Y  N  26  
NR5  C6   C4   SING  N  N  27  
NR5  C4   C3   SING  N  N  28  
NR5  C4   O1   SING  N  N  29  
NR5  C7   C24  SING  Y  N  30  
NR5  C7   N1   SING  N  N  31  
NR5  C3   C2   SING  N  N  32  
NR5  C24  N    SING  N  N  33  
NR5  N1   C2   SING  N  N  34  
NR5  N1   C1   SING  N  N  35  
NR5  N    C    SING  N  N  36  
NR5  N    C1   SING  N  N  37  
NR5  C1   O    DOUB  N  N  38  
NR5  N2   H1   SING  N  N  39  
NR5  C5   H2   SING  N  N  40  
NR5  C5   H3   SING  N  N  41  
NR5  C5   H4   SING  N  N  42  
NR5  C6   H5   SING  N  N  43  
NR5  C6   H6   SING  N  N  44  
NR5  C6   H7   SING  N  N  45  
NR5  C14  H8   SING  N  N  46  
NR5  C14  H9   SING  N  N  47  
NR5  C16  H10  SING  N  N  48  
NR5  C16  H11  SING  N  N  49  
NR5  C16  H12  SING  N  N  50  
NR5  C17  H13  SING  N  N  51  
NR5  C17  H14  SING  N  N  52  
NR5  C17  H15  SING  N  N  53  
NR5  C19  H16  SING  N  N  54  
NR5  C19  H17  SING  N  N  55  
NR5  C19  H18  SING  N  N  56  
NR5  C20  H19  SING  N  N  57  
NR5  C20  H20  SING  N  N  58  
NR5  C20  H21  SING  N  N  59  
NR5  C22  H22  SING  N  N  60  
NR5  C23  H23  SING  N  N  61  
NR5  C12  H24  SING  N  N  62  
NR5  C21  H25  SING  N  N  63  
NR5  C21  H26  SING  N  N  64  
NR5  C8   H27  SING  N  N  65  
NR5  C    H28  SING  N  N  66  
NR5  C    H29  SING  N  N  67  
NR5  C    H30  SING  N  N  68  
NR5  C2   H31  SING  N  N  69  
NR5  C2   H32  SING  N  N  70  
NR5  C3   H33  SING  N  N  71  
NR5  C3   H34  SING  N  N  72  
NR5  O1   H35  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
NR5  InChI             InChI                 1.03   "InChI=1S/C25H35ClN6O3/c1-23(2,34)10-11-32-19-12-16(8-9-18(19)30(7)22(32)33)28-20-17(26)13-27-21(29-20)31-14-24(3,4)35-25(5,6)15-31/h8-9,12-13,34H,10-11,14-15H2,1-7H3,(H,27,28,29)"  
NR5  InChIKey          InChI                 1.03   BGCPLWWYPZAURQ-UHFFFAOYSA-N  
NR5  SMILES_CANONICAL  CACTVS                3.385  "CN1C(=O)N(CCC(C)(C)O)c2cc(Nc3nc(ncc3Cl)N4CC(C)(C)OC(C)(C)C4)ccc12"  
NR5  SMILES            CACTVS                3.385  "CN1C(=O)N(CCC(C)(C)O)c2cc(Nc3nc(ncc3Cl)N4CC(C)(C)OC(C)(C)C4)ccc12"  
NR5  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC1(CN(CC(O1)(C)C)c2ncc(c(n2)Nc3ccc4c(c3)N(C(=O)N4C)CCC(C)(C)O)Cl)C"  
NR5  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1(CN(CC(O1)(C)C)c2ncc(c(n2)Nc3ccc4c(c3)N(C(=O)N4C)CCC(C)(C)O)Cl)C"  
#
_pdbx_chem_comp_identifier.comp_id          NR5
_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       "5-[[5-chloranyl-2-(2,2,6,6-tetramethylmorpholin-4-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
NR5  "Create component"  2019-12-11  PDBE  
NR5  "Initial release"   2020-04-22  RCSB  
##
