data_3KO
#

_chem_comp.id                                   3KO
_chem_comp.name                                 "(2E,5R)-5-(2-cyclohexylethyl)-5-{[(3R)-1-(cyclopentylacetyl)pyrrolidin-3-yl]methyl}-2-imino-3-methylimidazolidin-4-one"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C24 H40 N4 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2014-09-05
_chem_comp.pdbx_modified_date                   2020-06-27
_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                       416.600
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    3KO
_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       4R8Y
_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
3KO  C2   C2   C  0  1  N  N  N  22.178   9.980  23.851  -1.556   1.744   1.080  C2   3KO   1  
3KO  C3   C3   C  0  1  N  N  N  21.436  11.894  22.877  -1.716   1.170  -1.084  C3   3KO   2  
3KO  C4   C4   C  0  1  N  N  R  21.030  10.754  21.974  -1.798  -0.092  -0.252  C4   3KO   3  
3KO  C7   C7   C  0  1  N  N  N  26.073  12.751  20.432   4.317  -0.911  -0.173  C7   3KO   4  
3KO  N1   N1   N  0  1  N  N  N  22.082  11.352  23.966  -1.571   2.191  -0.218  N1   3KO   5  
3KO  C9   C9   C  0  1  N  N  N  21.570  10.888  20.542  -0.641  -1.036  -0.589  C9   3KO   6  
3KO  C13  C13  C  0  1  N  N  N  27.368  12.505  19.715   5.361  -0.423   0.798  C13  3KO   7  
3KO  C10  C10  C  0  1  N  N  N  23.854  11.861  20.872   1.886  -1.220  -0.726  C10  3KO   8  
3KO  C12  C12  C  0  1  N  N  N  19.507  10.671  21.924  -3.141  -0.789  -0.477  C12  3KO   9  
3KO  C27  C27  C  0  1  N  N  N  15.030  11.098  22.453  -8.101  -0.195  -0.447  C27  3KO  10  
3KO  C28  C28  C  0  1  N  N  N  29.476  10.868  22.395   8.587   0.349  -1.018  C28  3KO  11  
3KO  C29  C29  C  0  1  N  N  N  28.703   9.681  21.884   9.099  -0.024   0.384  C29  3KO  12  
3KO  C30  C30  C  0  1  N  N  N  14.479  10.729  23.827  -8.263  -1.329   0.567  C30  3KO  13  
3KO  C26  C26  C  0  1  N  N  N  15.334   9.722  24.593  -7.128  -2.340   0.388  C26  3KO  14  
3KO  C25  C25  C  0  1  N  N  N  16.807  10.109  24.603  -5.785  -1.643   0.613  C25  3KO  15  
3KO  C24  C24  C  0  1  N  N  N  16.512  11.472  22.502  -6.758   0.502  -0.222  C24  3KO  16  
3KO  C23  C23  C  0  1  N  N  N  29.036  12.087  21.611   7.047   0.281  -0.958  C23  3KO  17  
3KO  C22  C22  C  0  1  N  N  N  27.831  10.158  20.744   7.853  -0.305   1.249  C22  3KO  18  
3KO  C14  C14  C  0  1  N  N  N  24.853  11.182  18.813   2.462  -0.199   1.360  C14  3KO  19  
3KO  C16  C16  C  0  1  N  N  R  23.072  10.668  20.374   0.688  -0.344  -0.281  C16  3KO  20  
3KO  C17  C17  C  0  1  N  N  N  22.596  12.162  25.065  -1.444   3.596  -0.611  C17  3KO  21  
3KO  C18  C18  C  0  1  N  N  N  23.494  10.529  18.925   0.924  -0.248   1.249  C18  3KO  22  
3KO  C19  C19  C  0  1  N  N  N  18.803  10.715  23.283  -4.279   0.188  -0.177  C19  3KO  23  
3KO  C20  C20  C  0  1  N  N  N  28.334  11.541  20.396   6.755  -0.680   0.221  C20  3KO  24  
3KO  C21  C21  C  0  1  N  N  N  17.326  10.373  23.196  -5.623  -0.509  -0.401  C21  3KO  25  
3KO  N5   N5   N  0  1  N  N  N  21.603   9.605  22.665  -1.689   0.378   1.138  N5   3KO  26  
3KO  N6   N6   N  0  1  N  N  N  24.986  11.989  20.010   3.009  -0.788   0.125  N6   3KO  27  
3KO  N8   N8   N  0  1  N  N  N  22.716   9.204  24.739  -1.429   2.515   2.122  N8   3KO  28  
3KO  O11  O11  O  0  1  N  N  N  21.181  13.063  22.656  -1.765   1.246  -2.293  O11  3KO  29  
3KO  O15  O15  O  0  1  N  N  N  25.996  13.592  21.322   4.655  -1.415  -1.224  O15  3KO  30  
3KO  H1   H1   H  0  1  N  N  N  21.336  11.902  20.187  -0.726  -1.943   0.009  H1   3KO  31  
3KO  H2   H2   H  0  1  N  N  N  21.049  10.150  19.914  -0.680  -1.294  -1.648  H2   3KO  32  
3KO  H3   H3   H  0  1  N  N  N  27.880  13.472  19.603   5.229   0.646   0.967  H3   3KO  33  
3KO  H4   H4   H  0  1  N  N  N  27.131  12.098  18.721   5.255  -0.956   1.743  H4   3KO  34  
3KO  H5   H5   H  0  1  N  N  N  24.182  11.695  21.909   1.667  -2.274  -0.559  H5   3KO  35  
3KO  H6   H6   H  0  1  N  N  N  23.235  12.769  20.824   2.116  -1.042  -1.777  H6   3KO  36  
3KO  H7   H7   H  0  1  N  N  N  19.140  11.517  21.324  -3.210  -1.120  -1.513  H7   3KO  37  
3KO  H8   H8   H  0  1  N  N  N  19.234   9.726  21.431  -3.218  -1.651   0.185  H8   3KO  38  
3KO  H9   H9   H  0  1  N  N  N  14.462  11.955  22.063  -8.134  -0.604  -1.457  H9   3KO  39  
3KO  H10  H10  H  0  1  N  N  N  14.905  10.238  21.779  -8.910   0.525  -0.320  H10  3KO  40  
3KO  H11  H11  H  0  1  N  N  N  30.554  10.701  22.252   8.906   1.358  -1.276  H11  3KO  41  
3KO  H12  H12  H  0  1  N  N  N  29.267  11.017  23.465   8.964  -0.362  -1.754  H12  3KO  42  
3KO  H13  H13  H  0  1  N  N  N  28.076   9.268  22.688   9.724  -0.915   0.329  H13  3KO  43  
3KO  H14  H14  H  0  1  N  N  N  29.398   8.907  21.526   9.668   0.805   0.806  H14  3KO  44  
3KO  H15  H15  H  0  1  N  N  N  14.406  11.648  24.428  -8.230  -0.921   1.577  H15  3KO  45  
3KO  H16  H16  H  0  1  N  N  N  13.476  10.298  23.692  -9.220  -1.826   0.407  H16  3KO  46  
3KO  H17  H17  H  0  1  N  N  N  14.974   9.669  25.631  -7.244  -3.148   1.111  H17  3KO  47  
3KO  H18  H18  H  0  1  N  N  N  15.230   8.735  24.118  -7.161  -2.748  -0.622  H18  3KO  48  
3KO  H19  H19  H  0  1  N  N  N  17.389   9.289  25.050  -5.752  -1.234   1.623  H19  3KO  49  
3KO  H20  H20  H  0  1  N  N  N  16.933  11.020  25.207  -4.976  -2.362   0.485  H20  3KO  50  
3KO  H21  H21  H  0  1  N  N  N  16.885  11.604  21.476  -6.642   1.310  -0.945  H21  3KO  51  
3KO  H22  H22  H  0  1  N  N  N  16.629  12.414  23.059  -6.725   0.910   0.788  H22  3KO  52  
3KO  H23  H23  H  0  1  N  N  N  29.907  12.691  21.315   6.629   1.268  -0.758  H23  3KO  53  
3KO  H24  H24  H  0  1  N  N  N  28.349  12.703  22.209   6.646  -0.121  -1.889  H24  3KO  54  
3KO  H25  H25  H  0  1  N  N  N  26.778  10.201  21.058   8.040  -1.136   1.929  H25  3KO  55  
3KO  H26  H26  H  0  1  N  N  N  27.928   9.485  19.879   7.567   0.587   1.807  H26  3KO  56  
3KO  H27  H27  H  0  1  N  N  N  25.645  10.420  18.772   2.794   0.835   1.455  H27  3KO  57  
3KO  H28  H28  H  0  1  N  N  N  24.905  11.814  17.914   2.790  -0.777   2.223  H28  3KO  58  
3KO  H29  H29  H  0  1  N  N  N  23.374   9.770  20.933   0.730   0.641  -0.746  H29  3KO  59  
3KO  H30  H30  H  0  1  N  N  N  23.068  11.508  25.813  -1.338   4.214   0.281  H30  3KO  60  
3KO  H31  H31  H  0  1  N  N  N  23.340  12.874  24.679  -0.566   3.719  -1.244  H31  3KO  61  
3KO  H32  H32  H  0  1  N  N  N  21.767  12.714  25.532  -2.334   3.902  -1.161  H32  3KO  62  
3KO  H33  H33  H  0  1  N  N  N  22.772  11.037  18.268   0.528  -1.128   1.756  H33  3KO  63  
3KO  H34  H34  H  0  1  N  N  N  23.558   9.467  18.647   0.479   0.662   1.652  H34  3KO  64  
3KO  H35  H35  H  0  1  N  N  N  19.291   9.993  23.954  -4.210   0.519   0.860  H35  3KO  65  
3KO  H36  H36  H  0  1  N  N  N  18.904  11.729  23.698  -4.202   1.051  -0.839  H36  3KO  66  
3KO  H37  H37  H  0  1  N  N  N  29.132  11.375  19.657   6.857  -1.720  -0.090  H37  3KO  67  
3KO  H38  H38  H  0  1  N  N  N  17.220   9.448  22.611  -5.656  -0.917  -1.411  H38  3KO  68  
3KO  H39  H39  H  0  1  N  N  N  23.058   9.717  25.527  -1.335   3.474   2.007  H39  3KO  69  
3KO  H41  H41  H  0  1  N  N  N  21.579   8.667  22.319  -1.704  -0.169   1.939  H41  3KO  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
3KO  C14  C18  SING  N  N   1  
3KO  C14  N6   SING  N  N   2  
3KO  C18  C16  SING  N  N   3  
3KO  C13  C20  SING  N  N   4  
3KO  C13  C7   SING  N  N   5  
3KO  N6   C7   SING  N  N   6  
3KO  N6   C10  SING  N  N   7  
3KO  C16  C9   SING  N  N   8  
3KO  C16  C10  SING  N  N   9  
3KO  C20  C22  SING  N  N  10  
3KO  C20  C23  SING  N  N  11  
3KO  C7   O15  DOUB  N  N  12  
3KO  C9   C4   SING  N  N  13  
3KO  C22  C29  SING  N  N  14  
3KO  C23  C28  SING  N  N  15  
3KO  C29  C28  SING  N  N  16  
3KO  C12  C4   SING  N  N  17  
3KO  C12  C19  SING  N  N  18  
3KO  C4   N5   SING  N  N  19  
3KO  C4   C3   SING  N  N  20  
3KO  C27  C24  SING  N  N  21  
3KO  C27  C30  SING  N  N  22  
3KO  C24  C21  SING  N  N  23  
3KO  O11  C3   DOUB  N  N  24  
3KO  N5   C2   SING  N  N  25  
3KO  C3   N1   SING  N  N  26  
3KO  C21  C19  SING  N  N  27  
3KO  C21  C25  SING  N  N  28  
3KO  C30  C26  SING  N  N  29  
3KO  C2   N1   SING  N  N  30  
3KO  C2   N8   DOUB  N  N  31  
3KO  N1   C17  SING  N  N  32  
3KO  C26  C25  SING  N  N  33  
3KO  C9   H1   SING  N  N  34  
3KO  C9   H2   SING  N  N  35  
3KO  C13  H3   SING  N  N  36  
3KO  C13  H4   SING  N  N  37  
3KO  C10  H5   SING  N  N  38  
3KO  C10  H6   SING  N  N  39  
3KO  C12  H7   SING  N  N  40  
3KO  C12  H8   SING  N  N  41  
3KO  C27  H9   SING  N  N  42  
3KO  C27  H10  SING  N  N  43  
3KO  C28  H11  SING  N  N  44  
3KO  C28  H12  SING  N  N  45  
3KO  C29  H13  SING  N  N  46  
3KO  C29  H14  SING  N  N  47  
3KO  C30  H15  SING  N  N  48  
3KO  C30  H16  SING  N  N  49  
3KO  C26  H17  SING  N  N  50  
3KO  C26  H18  SING  N  N  51  
3KO  C25  H19  SING  N  N  52  
3KO  C25  H20  SING  N  N  53  
3KO  C24  H21  SING  N  N  54  
3KO  C24  H22  SING  N  N  55  
3KO  C23  H23  SING  N  N  56  
3KO  C23  H24  SING  N  N  57  
3KO  C22  H25  SING  N  N  58  
3KO  C22  H26  SING  N  N  59  
3KO  C14  H27  SING  N  N  60  
3KO  C14  H28  SING  N  N  61  
3KO  C16  H29  SING  N  N  62  
3KO  C17  H30  SING  N  N  63  
3KO  C17  H31  SING  N  N  64  
3KO  C17  H32  SING  N  N  65  
3KO  C18  H33  SING  N  N  66  
3KO  C18  H34  SING  N  N  67  
3KO  C19  H35  SING  N  N  68  
3KO  C19  H36  SING  N  N  69  
3KO  C20  H37  SING  N  N  70  
3KO  C21  H38  SING  N  N  71  
3KO  N8   H39  SING  N  N  72  
3KO  N5   H41  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
3KO  SMILES            ACDLabs               12.01  "O=C(N3CCC(CC1(C(=O)N(C(=[N@H])N1)C)CCC2CCCCC2)C3)CC4CCCC4"  
3KO  InChI             InChI                 1.03   "InChI=1S/C24H40N4O2/c1-27-22(30)24(26-23(27)25,13-11-18-7-3-2-4-8-18)16-20-12-14-28(17-20)21(29)15-19-9-5-6-10-19/h18-20H,2-17H2,1H3,(H2,25,26)/t20-,24-/m1/s1"  
3KO  InChIKey          InChI                 1.03   ZROUWOKUKKGJPH-HYBUGGRVSA-N  
3KO  SMILES_CANONICAL  CACTVS                3.385  "CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]3CCN(C3)C(=O)CC4CCCC4)C1=O"  
3KO  SMILES            CACTVS                3.385  "CN1C(=N)N[C](CCC2CCCCC2)(C[CH]3CCN(C3)C(=O)CC4CCCC4)C1=O"  
3KO  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "[H]/N=C/1\N[C@](C(=O)N1C)(CCC2CCCCC2)C[C@H]3CCN(C3)C(=O)CC4CCCC4"  
3KO  SMILES            "OpenEye OEToolkits"  1.7.6  "CN1C(=O)C(NC1=N)(CCC2CCCCC2)CC3CCN(C3)C(=O)CC4CCCC4"  
#   #
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
3KO  "SYSTEMATIC NAME"  ACDLabs               12.01  "(2E,5R)-5-(2-cyclohexylethyl)-5-{[(3R)-1-(cyclopentylacetyl)pyrrolidin-3-yl]methyl}-2-imino-3-methylimidazolidin-4-one"  
3KO  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "(5R)-2-azanylidene-5-(2-cyclohexylethyl)-5-[[(3R)-1-(2-cyclopentylethanoyl)pyrrolidin-3-yl]methyl]-3-methyl-imidazolidin-4-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
3KO  "Create component"    2014-09-05  RCSB  
3KO  "Initial release"     2014-11-05  RCSB  
3KO  "Other modification"  2020-06-27  RCSB  
##
