data_PK5
#

_chem_comp.id                                   PK5
_chem_comp.name                                 "2-ethyl-~{N}-[[4-[4-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]piperidin-1-yl]phenyl]methyl]-1,2,3,5,6,7,8,8~{a}-octahydroimidazo[1,2-a]pyridine-3-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C27 H37 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                    2020-04-23
_chem_comp.pdbx_modified_date                   2020-08-28
_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                       529.074
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    PK5
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  Y
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       6YT1
_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
PK5  N3   N3   N   0  1  N  N  N  101.028  29.214  131.588   4.053  -2.156   0.380  N3   PK5   1  
PK5  C10  C1   C   0  1  N  N  N   99.516  28.156  137.000  -1.596  -2.375   0.831  C10  PK5   2  
PK5  C11  C2   C   0  1  Y  N  N   99.946  28.429  135.580  -0.095  -2.317   0.711  C11  PK5   3  
PK5  C12  C3   C   0  1  Y  N  N  100.505  29.646  135.226   0.646  -1.624   1.651  C12  PK5   4  
PK5  C13  C4   C   0  1  Y  N  N  100.892  29.903  133.923   2.022  -1.569   1.544  C13  PK5   5  
PK5  C14  C5   C   0  1  Y  N  N  100.721  28.939  132.929   2.661  -2.210   0.491  C14  PK5   6  
PK5  C15  C6   C   0  1  N  N  N  100.442  30.460  131.097   4.638  -1.373   1.476  C15  PK5   7  
PK5  C16  C7   C   0  1  N  N  N  101.000  30.871  129.723   6.165  -1.456   1.405  C16  PK5   8  
PK5  C17  C8   C   0  1  N  N  N  100.941  29.722  128.714   6.638  -0.912   0.054  C17  PK5   9  
PK5  C18  C9   C   0  1  N  N  N   98.456  29.917  128.828   4.944   0.858   0.001  C18  PK5  10  
PK5  C19  C10  C   0  1  N  N  N   97.207  29.757  128.361   4.599   2.159  -0.102  C19  PK5  11  
PK5  C20  C11  C   0  1  N  N  N   95.949  30.159  129.158   3.152   2.573  -0.028  C20  PK5  12  
PK5  C21  C12  C   0  1  N  N  N   97.040  29.156  127.054   5.614   3.129  -0.279  C21  PK5  13  
PK5  C22  C13  C   0  1  N  N  N   99.493  28.935  126.891   7.219   1.431  -0.231  C22  PK5  14  
PK5  C23  C14  C   0  1  N  N  N  101.509  28.433  129.301   5.976  -1.712  -1.070  C23  PK5  15  
PK5  C24  C15  C   0  1  N  N  N  100.864  28.110  130.638   4.455  -1.622  -0.928  C24  PK5  16  
PK5  C25  C16  C   0  1  Y  N  N  100.166  27.717  133.288   1.914  -2.905  -0.451  C25  PK5  17  
PK5  C26  C17  C   0  1  Y  N  N   99.784  27.471  134.593   0.539  -2.961  -0.335  C26  PK5  18  
PK5  N4   N4   N   0  1  N  N  N   99.584  29.523  128.139   6.263   0.500  -0.063  N4   PK5  19  
PK5  N5   N5   N   0  1  N  N  N   98.213  28.791  126.418   6.902   2.735  -0.341  N5   PK5  20  
PK5  O1   O1   O   0  1  N  N  N   95.956  28.956  126.509   5.327   4.309  -0.374  O1   PK5  21  
PK5  O2   O2   O   0  1  N  N  N  100.470  28.545  126.257   8.385   1.091  -0.285  O2   PK5  22  
PK5  H11  H1   H   0  1  N  N  N   99.945  27.314  137.563  -1.958  -3.311   0.405  H11  PK5  23  
PK5  H10  H2   H   0  1  N  N  N   99.299  28.986  137.689  -1.879  -2.322   1.883  H10  PK5  24  
PK5  H12  H4   H   0  1  N  N  N  100.641  30.407  135.980   0.148  -1.126   2.470  H12  PK5  25  
PK5  H13  H5   H   0  1  N  N  N  101.330  30.858  133.673   2.600  -1.027   2.279  H13  PK5  26  
PK5  H14  H6   H   0  1  N  N  N  100.658  31.261  131.820   4.326  -0.333   1.386  H14  PK5  27  
PK5  H15  H7   H   0  1  N  N  N   99.353  30.328  131.011   4.297  -1.774   2.431  H15  PK5  28  
PK5  H17  H8   H   0  1  N  N  N  102.048  31.184  129.844   6.599  -0.863   2.209  H17  PK5  29  
PK5  H16  H9   H   0  1  N  N  N  100.408  31.714  129.337   6.478  -2.495   1.509  H16  PK5  30  
PK5  H18  H10  H   0  1  N  N  N  101.603  30.004  127.882   7.721  -1.009  -0.018  H18  PK5  31  
PK5  H19  H11  H   0  1  N  N  N   98.584  30.379  129.796   4.183   0.104   0.136  H19  PK5  32  
PK5  H22  H12  H   0  1  N  N  N   96.249  30.597  130.121   2.884   2.775   1.009  H22  PK5  33  
PK5  H21  H13  H   0  1  N  N  N   95.371  30.898  128.583   3.000   3.474  -0.624  H21  PK5  34  
PK5  H20  H14  H   0  1  N  N  N   95.329  29.268  129.338   2.524   1.771  -0.416  H20  PK5  35  
PK5  H24  H15  H   0  1  N  N  N  101.319  27.606  128.601   6.276  -1.301  -2.034  H24  PK5  36  
PK5  H23  H16  H   0  1  N  N  N  102.593  28.551  129.444   6.286  -2.755  -1.006  H23  PK5  37  
PK5  H25  H17  H   0  1  N  N  N   99.790  27.927  130.483   3.981  -2.203  -1.719  H25  PK5  38  
PK5  H26  H18  H   0  1  N  N  N  101.334  27.207  131.054   4.144  -0.580  -1.006  H26  PK5  39  
PK5  H27  H19  H   0  1  N  N  N  100.032  26.951  132.539   2.408  -3.405  -1.271  H27  PK5  40  
PK5  H28  H20  H   0  1  N  N  N   99.351  26.515  134.848  -0.042  -3.502  -1.067  H28  PK5  41  
PK5  H    H39  H   0  1  N  N  N   98.118  28.376  125.513   7.604   3.394  -0.463  H    PK5  42  
PK5  N1   N1   N   0  1  N  N  N        ?       ?        ?  -2.188  -1.247   0.108  N1   PK5  43  
PK5  C1   C18  C   0  1  N  N  N        ?       ?        ?  -3.526  -1.094   0.078  C1   PK5  44  
PK5  C2   C19  C   0  1  N  N  N        ?       ?        ?  -4.135   0.066  -0.667  C2   PK5  45  
PK5  O3   O3   O   0  1  N  N  N        ?       ?        ?  -4.241  -1.890   0.649  O3   PK5  46  
PK5  C3   C20  C   0  1  N  N  N        ?       ?        ?  -4.646  -0.391  -2.055  C3   PK5  47  
PK5  N6   N6   N   0  1  N  N  N        ?       ?        ?  -6.123  -0.195  -2.020  N6   PK5  48  
PK5  C5   C21  C   0  1  N  N  N        ?       ?        ?  -6.439  -0.243  -0.581  C5   PK5  49  
PK5  N2   N2   N   0  1  N  N  N        ?       ?        ?  -5.335   0.547   0.028  N2   PK5  50  
PK5  C4   C22  C   0  1  N  N  N        ?       ?        ?  -4.024   0.469  -3.157  C4   PK5  51  
PK5  C6   C23  C   0  1  N  N  N        ?       ?        ?  -4.441  -0.075  -4.525  C6   PK5  52  
PK5  C7   C24  C   0  1  N  N  N        ?       ?        ?  -5.366   0.384   1.475  C7   PK5  53  
PK5  C8   C25  C   0  1  N  N  N        ?       ?        ?  -6.666   1.020   1.992  C8   PK5  54  
PK5  C9   C26  C   0  1  N  N  N        ?       ?        ?  -7.748   0.440  -0.209  C9   PK5  55  
PK5  C27  C27  C   0  1  N  N  N        ?       ?        ?  -7.882   0.384   1.321  C27  PK5  56  
PK5  H1   H21  H   0  1  N  N  N        ?       ?        ?  -1.616  -0.611  -0.349  H1   PK5  57  
PK5  H2   H22  H   0  1  N  N  N        ?       ?        ?  -3.408   0.871  -0.775  H2   PK5  58  
PK5  H3   H3   H   0  1  N  N  N        ?       ?        ?  -4.409  -1.442  -2.217  H3   PK5  59  
PK5  H4   H24  H   0  1  N  N  N        ?       ?        ?  -6.379   0.697  -2.417  H4   PK5  60  
PK5  H5   H25  H   0  1  N  N  N        ?       ?        ?  -6.417  -1.271  -0.221  H5   PK5  61  
PK5  H6   H26  H   0  1  N  N  N        ?       ?        ?  -4.370   1.498  -3.054  H6   PK5  62  
PK5  H7   H27  H   0  1  N  N  N        ?       ?        ?  -2.938   0.441  -3.071  H7   PK5  63  
PK5  H8   H28  H   0  1  N  N  N        ?       ?        ?  -3.998   0.538  -5.310  H8   PK5  64  
PK5  H9   H29  H   0  1  N  N  N        ?       ?        ?  -4.095  -1.103  -4.628  H9   PK5  65  
PK5  H29  H30  H   0  1  N  N  N        ?       ?        ?  -5.528  -0.046  -4.612  H29  PK5  66  
PK5  H30  H31  H   0  1  N  N  N        ?       ?        ?  -5.348  -0.676   1.728  H30  PK5  67  
PK5  H31  H32  H   0  1  N  N  N        ?       ?        ?  -4.507   0.885   1.921  H31  PK5  68  
PK5  H32  H38  H   0  1  N  N  N        ?       ?        ?  -6.733   0.874   3.070  H32  PK5  69  
PK5  H34  H34  H   0  1  N  N  N        ?       ?        ?  -7.731   1.478  -0.540  H34  PK5  70  
PK5  H35  H35  H   0  1  N  N  N        ?       ?        ?  -8.583  -0.084  -0.673  H35  PK5  71  
PK5  H36  H36  H   0  1  N  N  N        ?       ?        ?  -7.963  -0.657   1.636  H36  PK5  72  
PK5  H37  H37  H   0  1  N  N  N        ?       ?        ?  -8.781   0.921   1.623  H37  PK5  73  
PK5  CL1  CL1  CL  0  0  N  N  N        ?       ?        ?  -6.647   2.787   1.632  CL1  PK5  74  
#   #
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
PK5  O2   C22  DOUB  N  N   1  
PK5  N5   C22  SING  N  N   2  
PK5  N5   C21  SING  N  N   3  
PK5  O1   C21  DOUB  N  N   4  
PK5  C22  N4   SING  N  N   5  
PK5  C21  C19  SING  N  N   6  
PK5  N4   C17  SING  N  N   7  
PK5  N4   C18  SING  N  N   8  
PK5  C19  C18  DOUB  N  N   9  
PK5  C19  C20  SING  N  N  10  
PK5  C17  C23  SING  N  N  11  
PK5  C17  C16  SING  N  N  12  
PK5  C23  C24  SING  N  N  13  
PK5  C16  C15  SING  N  N  14  
PK5  C24  N3   SING  N  N  15  
PK5  C15  N3   SING  N  N  16  
PK5  N3   C14  SING  N  N  17  
PK5  C14  C25  DOUB  Y  N  18  
PK5  C14  C13  SING  Y  N  19  
PK5  C25  C26  SING  Y  N  20  
PK5  C13  C12  DOUB  Y  N  21  
PK5  C26  C11  DOUB  Y  N  22  
PK5  C12  C11  SING  Y  N  23  
PK5  C11  C10  SING  N  N  24  
PK5  C10  H11  SING  N  N  25  
PK5  C10  H10  SING  N  N  26  
PK5  C12  H12  SING  N  N  27  
PK5  C13  H13  SING  N  N  28  
PK5  C15  H14  SING  N  N  29  
PK5  C15  H15  SING  N  N  30  
PK5  C16  H17  SING  N  N  31  
PK5  C16  H16  SING  N  N  32  
PK5  C17  H18  SING  N  N  33  
PK5  C18  H19  SING  N  N  34  
PK5  C20  H22  SING  N  N  35  
PK5  C20  H21  SING  N  N  36  
PK5  C20  H20  SING  N  N  37  
PK5  C23  H24  SING  N  N  38  
PK5  C23  H23  SING  N  N  39  
PK5  C24  H25  SING  N  N  40  
PK5  C24  H26  SING  N  N  41  
PK5  C25  H27  SING  N  N  42  
PK5  C26  H28  SING  N  N  43  
PK5  N5   H    SING  N  N  44  
PK5  N1   C10  SING  N  N  45  
PK5  C1   N1   SING  N  N  46  
PK5  C2   C1   SING  N  N  47  
PK5  O3   C1   DOUB  N  N  48  
PK5  C3   N6   SING  N  N  49  
PK5  N6   C5   SING  N  N  50  
PK5  C5   N2   SING  N  N  51  
PK5  N2   C2   SING  N  N  52  
PK5  C2   C3   SING  N  N  53  
PK5  C4   C3   SING  N  N  54  
PK5  C6   C4   SING  N  N  55  
PK5  C7   C8   SING  N  N  56  
PK5  C9   C27  SING  N  N  57  
PK5  C7   N2   SING  N  N  58  
PK5  C9   C5   SING  N  N  59  
PK5  C27  C8   SING  N  N  60  
PK5  N1   H1   SING  N  N  61  
PK5  C2   H2   SING  N  N  62  
PK5  C3   H3   SING  N  N  63  
PK5  N6   H4   SING  N  N  64  
PK5  C5   H5   SING  N  N  65  
PK5  C4   H6   SING  N  N  66  
PK5  C4   H7   SING  N  N  67  
PK5  C6   H8   SING  N  N  68  
PK5  C6   H9   SING  N  N  69  
PK5  C6   H29  SING  N  N  70  
PK5  C7   H30  SING  N  N  71  
PK5  C7   H31  SING  N  N  72  
PK5  C8   H32  SING  N  N  73  
PK5  C9   H34  SING  N  N  74  
PK5  C9   H35  SING  N  N  75  
PK5  C27  H36  SING  N  N  76  
PK5  C27  H37  SING  N  N  77  
PK5  CL1  C8   SING  N  N  78  
#   #
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
PK5  InChI             InChI                 1.03   "InChI=1S/C27H37ClN6O3/c1-3-22-24(34-16-19(28)6-9-23(34)30-22)26(36)29-14-18-4-7-20(8-5-18)32-12-10-21(11-13-32)33-15-17(2)25(35)31-27(33)37/h4-5,7-8,15,19,21-24,30H,3,6,9-14,16H2,1-2H3,(H,29,36)(H,31,35,37)"  
PK5  InChIKey          InChI                 1.03   ZMLCAZKJSUZKPA-UHFFFAOYSA-N  
PK5  SMILES_CANONICAL  CACTVS                3.385  "CCC1NC2CCC(Cl)CN2C1C(=O)NCc3ccc(cc3)N4CCC(CC4)N5C=C(C)C(=O)NC5=O"  
PK5  SMILES            CACTVS                3.385  "CCC1NC2CCC(Cl)CN2C1C(=O)NCc3ccc(cc3)N4CCC(CC4)N5C=C(C)C(=O)NC5=O"  
PK5  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCC1C(N2CC(CCC2N1)Cl)C(=O)NCc3ccc(cc3)N4CCC(CC4)N5C=C(C(=O)NC5=O)C"  
PK5  SMILES            "OpenEye OEToolkits"  2.0.7  "CCC1C(N2CC(CCC2N1)Cl)C(=O)NCc3ccc(cc3)N4CCC(CC4)N5C=C(C(=O)NC5=O)C"  
#
_pdbx_chem_comp_identifier.comp_id          PK5
_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       "6-chloranyl-2-ethyl-~{N}-[[4-[4-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]piperidin-1-yl]phenyl]methyl]-1,2,3,5,6,7,8,8~{a}-octahydroimidazo[1,2-a]pyridine-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
PK5  "Create component"  2020-04-23  PDBE  
PK5  "Initial release"   2020-09-02  RCSB  
##
