data_RK2
#

_chem_comp.id                                   RK2
_chem_comp.name                                 "4-[2-methyl-3-[(2~{R})-2-pyridin-2-yloxypropyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H21 N7 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-09-30
_chem_comp.pdbx_modified_date                   2021-05-21
_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                       375.427
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    RK2
_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       7AKA
_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
RK2  C1   C1   C  0  1  N  N  N   5.714  6.990  35.853   2.623   1.689   2.610  C1   RK2   1  
RK2  N1   N1   N  0  1  Y  N  N   3.372  5.471  37.308   1.234  -1.475   1.057  N1   RK2   2  
RK2  O1   O1   O  0  1  N  N  N   5.820  4.878  34.602   3.534   0.272   0.877  O1   RK2   3  
RK2  C2   C2   C  0  1  N  N  R   4.984  5.731  35.461   2.316   0.671   1.510  C2   RK2   4  
RK2  N2   N2   N  0  1  Y  N  N   1.848  6.164  38.766   1.322  -3.105  -0.391  N2   RK2   5  
RK2  C3   C3   C  0  1  N  N  N   4.684  5.109  36.772   1.635  -0.554   2.123  C3   RK2   6  
RK2  N3   N3   N  0  1  Y  N  N   1.914  4.441  35.667  -1.066  -0.739   0.478  N3   RK2   7  
RK2  C4   C4   C  0  1  Y  N  N   3.135  6.111  38.492   1.985  -2.487   0.542  C4   RK2   8  
RK2  N4   N4   N  0  1  N  N  N   1.969  2.245  31.087  -4.552   2.754   1.773  N4   RK2   9  
RK2  C5   C5   C  0  1  N  N  N   4.222  6.653  39.340   3.381  -2.839   0.987  C5   RK2  10  
RK2  N5   N5   N  0  1  Y  N  N  -0.185  1.889  31.868  -5.546   1.481   0.070  N5   RK2  11  
RK2  C6   C6   C  0  1  Y  N  N   1.214  5.533  37.692   0.098  -2.538  -0.530  C6   RK2  12  
RK2  N6   N6   N  0  1  N  N  N  -2.348  1.504  32.591  -6.668   0.299  -1.619  N6   RK2  13  
RK2  C7   C7   C  0  1  Y  N  N  -0.127  5.271  37.412  -0.998  -2.793  -1.362  C7   RK2  14  
RK2  N7   N7   N  0  1  Y  N  N   5.490  3.540  32.789   3.210   2.025  -0.603  N7   RK2  15  
RK2  C8   C8   C  0  1  Y  N  N  -0.427  4.607  36.247  -2.110  -2.004  -1.234  C8   RK2  16  
RK2  C9   C9   C  0  1  Y  N  N   0.616  4.164  35.395  -2.115  -0.966  -0.299  C9   RK2  17  
RK2  C10  C10  C  0  1  Y  N  N   2.166  5.075  36.799   0.025  -1.480   0.395  C10  RK2  18  
RK2  C11  C11  C  0  1  Y  N  N   0.346  3.395  34.159  -3.318  -0.108  -0.170  C11  RK2  19  
RK2  C12  C12  C  0  1  Y  N  N   1.333  3.196  33.194  -3.358   0.934   0.760  C12  RK2  20  
RK2  C13  C13  C  0  1  Y  N  N   1.031  2.461  32.036  -4.502   1.714   0.851  C13  RK2  21  
RK2  C14  C14  C  0  1  Y  N  N  -1.134  2.055  32.807  -5.546   0.503  -0.823  C14  RK2  22  
RK2  C15  C15  C  0  1  Y  N  N  -0.897  2.813  33.959  -4.440  -0.321  -0.974  C15  RK2  23  
RK2  C16  C16  C  0  1  Y  N  N   5.352  3.704  34.096   3.938   1.000  -0.194  C16  RK2  24  
RK2  C17  C17  C  0  1  Y  N  N   4.818  2.721  34.939   5.114   0.661  -0.851  C17  RK2  25  
RK2  C18  C18  C  0  1  Y  N  N   4.449  1.516  34.373   5.516   1.412  -1.942  C18  RK2  26  
RK2  C19  C19  C  0  1  Y  N  N   4.584  1.317  33.012   4.723   2.480  -2.340  C19  RK2  27  
RK2  C20  C20  C  0  1  Y  N  N   5.100  2.353  32.253   3.566   2.759  -1.640  C20  RK2  28  
RK2  H1   H1   H  0  1  N  N  N   5.066  7.606  36.493   1.694   1.993   3.093  H1   RK2  29  
RK2  H2   H2   H  0  1  N  N  N   6.629  6.727  36.403   3.285   1.237   3.349  H2   RK2  30  
RK2  H3   H3   H  0  1  N  N  N   5.980  7.556  34.948   3.108   2.562   2.173  H3   RK2  31  
RK2  H4   H4   H  0  1  N  N  N   4.049  5.990  34.944   1.654   1.123   0.771  H4   RK2  32  
RK2  H5   H5   H  0  1  N  N  N   4.722  4.016  36.655   0.754  -0.238   2.681  H5   RK2  33  
RK2  H6   H6   H  0  1  N  N  N   5.453  5.427  37.491   2.330  -1.057   2.796  H6   RK2  34  
RK2  H7   H7   H  0  1  N  N  N   1.589  1.661  30.369  -5.348   3.303   1.842  H7   RK2  35  
RK2  H8   H8   H  0  1  N  N  N   2.250  3.119  30.691  -3.790   2.929   2.348  H8   RK2  36  
RK2  H9   H9   H  0  1  N  N  N   3.790  7.111  40.242   3.332  -3.567   1.796  H9   RK2  37  
RK2  H10  H10  H  0  1  N  N  N   4.900  5.838  39.632   3.934  -3.263   0.149  H10  RK2  38  
RK2  H11  H11  H  0  1  N  N  N   4.783  7.413  38.776   3.888  -1.940   1.338  H11  RK2  39  
RK2  H12  H12  H  0  1  N  N  N  -2.348  1.030  31.711  -7.444   0.872  -1.518  H12  RK2  40  
RK2  H13  H13  H  0  1  N  N  N  -2.552  0.851  33.321  -6.674  -0.416  -2.274  H13  RK2  41  
RK2  H14  H14  H  0  1  N  N  N  -0.907  5.581  38.091  -0.968  -3.593  -2.087  H14  RK2  42  
RK2  H15  H15  H  0  1  N  N  N  -1.457  4.423  35.980  -2.973  -2.175  -1.860  H15  RK2  43  
RK2  H16  H16  H  0  1  N  N  N   2.323  3.604  33.336  -2.509   1.129   1.400  H16  RK2  44  
RK2  H17  H17  H  0  1  N  N  N  -1.680  2.945  34.691  -4.446  -1.117  -1.705  H17  RK2  45  
RK2  H18  H18  H  0  1  N  N  N   4.699  2.899  35.997   5.707  -0.176  -0.514  H18  RK2  46  
RK2  H19  H19  H  0  1  N  N  N   4.054  0.727  34.996   6.426   1.172  -2.473  H19  RK2  47  
RK2  H20  H20  H  0  1  N  N  N   4.296  0.382  32.555   5.008   3.085  -3.187  H20  RK2  48  
RK2  H21  H21  H  0  1  N  N  N   5.197  2.212  31.187   2.946   3.589  -1.945  H21  RK2  49  
#   #
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
RK2  N4   C13  SING  N  N   1  
RK2  N5   C13  DOUB  Y  N   2  
RK2  N5   C14  SING  Y  N   3  
RK2  C13  C12  SING  Y  N   4  
RK2  C20  N7   DOUB  Y  N   5  
RK2  C20  C19  SING  Y  N   6  
RK2  N6   C14  SING  N  N   7  
RK2  N7   C16  SING  Y  N   8  
RK2  C14  C15  DOUB  Y  N   9  
RK2  C19  C18  DOUB  Y  N  10  
RK2  C12  C11  DOUB  Y  N  11  
RK2  C15  C11  SING  Y  N  12  
RK2  C16  O1   SING  N  N  13  
RK2  C16  C17  DOUB  Y  N  14  
RK2  C11  C9   SING  N  N  15  
RK2  C18  C17  SING  Y  N  16  
RK2  O1   C2   SING  N  N  17  
RK2  C9   N3   DOUB  Y  N  18  
RK2  C9   C8   SING  Y  N  19  
RK2  C2   C1   SING  N  N  20  
RK2  C2   C3   SING  N  N  21  
RK2  N3   C10  SING  Y  N  22  
RK2  C8   C7   DOUB  Y  N  23  
RK2  C3   N1   SING  N  N  24  
RK2  C10  N1   SING  Y  N  25  
RK2  C10  C6   DOUB  Y  N  26  
RK2  N1   C4   SING  Y  N  27  
RK2  C7   C6   SING  Y  N  28  
RK2  C6   N2   SING  Y  N  29  
RK2  C4   N2   DOUB  Y  N  30  
RK2  C4   C5   SING  N  N  31  
RK2  C1   H1   SING  N  N  32  
RK2  C1   H2   SING  N  N  33  
RK2  C1   H3   SING  N  N  34  
RK2  C2   H4   SING  N  N  35  
RK2  C3   H5   SING  N  N  36  
RK2  C3   H6   SING  N  N  37  
RK2  N4   H7   SING  N  N  38  
RK2  N4   H8   SING  N  N  39  
RK2  C5   H9   SING  N  N  40  
RK2  C5   H10  SING  N  N  41  
RK2  C5   H11  SING  N  N  42  
RK2  N6   H12  SING  N  N  43  
RK2  N6   H13  SING  N  N  44  
RK2  C7   H14  SING  N  N  45  
RK2  C8   H15  SING  N  N  46  
RK2  C12  H16  SING  N  N  47  
RK2  C15  H17  SING  N  N  48  
RK2  C17  H18  SING  N  N  49  
RK2  C18  H19  SING  N  N  50  
RK2  C19  H20  SING  N  N  51  
RK2  C20  H21  SING  N  N  52  
#   #
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
RK2  InChI             InChI                 1.03   "InChI=1S/C20H21N7O/c1-12(28-19-5-3-4-8-23-19)11-27-13(2)24-16-7-6-15(25-20(16)27)14-9-17(21)26-18(22)10-14/h3-10,12H,11H2,1-2H3,(H4,21,22,26)/t12-/m1/s1"  
RK2  InChIKey          InChI                 1.03   CCUMIOKJQCVBML-GFCCVEGCSA-N  
RK2  SMILES_CANONICAL  CACTVS                3.385  "C[C@H](Cn1c(C)nc2ccc(nc12)c3cc(N)nc(N)c3)Oc4ccccn4"  
RK2  SMILES            CACTVS                3.385  "C[CH](Cn1c(C)nc2ccc(nc12)c3cc(N)nc(N)c3)Oc4ccccn4"  
RK2  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1nc2ccc(nc2n1C[C@@H](C)Oc3ccccn3)c4cc(nc(c4)N)N"  
RK2  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1nc2ccc(nc2n1CC(C)Oc3ccccn3)c4cc(nc(c4)N)N"  
#
_pdbx_chem_comp_identifier.comp_id          RK2
_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-[2-methyl-3-[(2~{R})-2-pyridin-2-yloxypropyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
RK2  "Create component"  2020-09-30  PDBE  
RK2  "Initial release"   2021-05-26  RCSB  
##
