data_RKK
#

_chem_comp.id                                   RKK
_chem_comp.name                                 "4-(2,3-dibutylimidazo[4,5-b]pyridin-5-yl)pyridine-2,6-diamine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H26 N6"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "4-{2,3-dibutyl-3H-imidazo[4,5-b]pyridin-5-yl}pyridine-2,6-diamine"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-10-01
_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                       338.450
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    RKK
_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       7AJV
_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
RKK  C1   C1   C  0  1  N  N  N   -3.613   0.103  25.944  -2.433   4.756   1.462  C1   RKK   1  
RKK  N1   N1   N  0  1  Y  N  N   -6.583  -0.370  29.566  -1.856   0.033   0.121  N1   RKK   2  
RKK  C2   C2   C  0  1  N  N  N   -4.462  -0.739  26.811  -2.428   3.776   0.287  C2   RKK   3  
RKK  N2   N2   N  0  1  Y  N  N   -8.530  -0.659  30.644  -2.188  -1.979   0.900  N2   RKK   4  
RKK  C3   C3   C  0  1  N  N  N   -5.616   0.022  27.331  -2.138   2.365   0.802  C3   RKK   5  
RKK  N3   N3   N  0  1  Y  N  N   -5.550  -2.499  30.090   0.619  -0.138   0.009  N3   RKK   6  
RKK  C4   C4   C  0  1  N  N  N   -5.510   0.269  28.813  -2.133   1.384  -0.372  C4   RKK   7  
RKK  N4   N4   N  0  1  N  N  N   -1.446  -5.222  29.101   6.534  -1.501   0.103  N4   RKK   8  
RKK  C5   C5   C  0  1  Y  N  N   -7.815   0.171  29.915  -2.779  -0.881   0.529  C5   RKK   9  
RKK  N5   N5   N  0  1  Y  N  N   -2.393  -6.312  30.844   5.557   0.518  -0.587  N5   RKK  10  
RKK  C6   C6   C  0  1  N  N  N   -8.244   1.542  29.527  -4.268  -0.653   0.550  C6   RKK  11  
RKK  N6   N6   N  0  1  N  N  N   -3.283  -7.402  32.634   4.723   2.591  -1.307  N6   RKK  12  
RKK  C7   C7   C  0  1  N  N  N   -8.437   1.739  28.061  -4.869  -1.081  -0.790  C7   RKK  13  
RKK  C8   C8   C  0  1  N  N  N   -8.823   3.157  27.703  -6.381  -0.850  -0.769  C8   RKK  14  
RKK  C9   C9   C  0  1  N  N  N  -10.257   3.461  28.019  -6.981  -1.278  -2.110  C9   RKK  15  
RKK  C10  C10  C  0  1  Y  N  N   -7.733  -1.782  30.805  -0.846  -1.844   0.753  C10  RKK  16  
RKK  C11  C11  C  0  1  Y  N  N   -7.944  -2.962  31.497   0.244  -2.688   0.992  C11  RKK  17  
RKK  C12  C12  C  0  1  Y  N  N   -6.946  -3.894  31.464   1.502  -2.218   0.726  C12  RKK  18  
RKK  C13  C13  C  0  1  Y  N  N   -5.761  -3.660  30.730   1.664  -0.923   0.230  C13  RKK  19  
RKK  C14  C14  C  0  1  Y  N  N   -6.531  -1.610  30.146  -0.613  -0.549   0.251  C14  RKK  20  
RKK  C15  C15  C  0  1  Y  N  N   -4.622  -4.609  30.734   3.029  -0.418  -0.056  C15  RKK  21  
RKK  C16  C16  C  0  1  Y  N  N   -3.557  -4.448  29.853   4.151  -1.220   0.166  C16  RKK  22  
RKK  C17  C17  C  0  1  Y  N  N   -2.468  -5.342  29.920   5.411  -0.711  -0.114  C17  RKK  23  
RKK  C18  C18  C  0  1  Y  N  N   -3.393  -6.432  31.734   4.517   1.309  -0.810  C18  RKK  24  
RKK  C19  C19  C  0  1  Y  N  N   -4.527  -5.605  31.703   3.225   0.872  -0.555  C19  RKK  25  
RKK  H1   H1   H  0  1  N  N  N   -2.764  -0.490  25.573  -2.639   5.762   1.095  H1   RKK  26  
RKK  H2   H2   H  0  1  N  N  N   -4.206   0.467  25.092  -3.204   4.464   2.175  H2   RKK  27  
RKK  H3   H3   H  0  1  N  N  N   -3.236   0.960  26.521  -1.460   4.741   1.952  H3   RKK  28  
RKK  H4   H4   H  0  1  N  N  N   -4.831  -1.596  26.229  -3.401   3.791  -0.203  H4   RKK  29  
RKK  H5   H5   H  0  1  N  N  N   -3.861  -1.102  27.658  -1.657   4.068  -0.426  H5   RKK  30  
RKK  H6   H6   H  0  1  N  N  N   -5.665   0.991  26.812  -1.165   2.349   1.293  H6   RKK  31  
RKK  H7   H7   H  0  1  N  N  N   -6.536  -0.548  27.131  -2.909   2.073   1.515  H7   RKK  32  
RKK  H8   H8   H  0  1  N  N  N   -4.547  -0.126  29.168  -1.362   1.676  -1.085  H8   RKK  33  
RKK  H9   H9   H  0  1  N  N  N   -5.550   1.353  28.993  -3.106   1.399  -0.863  H9   RKK  34  
RKK  H10  H10  H  0  1  N  N  N   -0.757  -5.912  29.324   6.434  -2.402   0.448  H10  RKK  35  
RKK  H11  H11  H  0  1  N  N  N   -1.756  -5.353  28.159   7.418  -1.151  -0.091  H11  RKK  36  
RKK  H12  H12  H  0  1  N  N  N   -7.477   2.252  29.871  -4.714  -1.241   1.352  H12  RKK  37  
RKK  H13  H13  H  0  1  N  N  N   -9.197   1.759  30.031  -4.472   0.405   0.718  H13  RKK  38  
RKK  H14  H14  H  0  1  N  N  N   -2.429  -7.901  32.484   5.624   2.902  -1.487  H14  RKK  39  
RKK  H15  H15  H  0  1  N  N  N   -3.281  -7.006  33.552   3.967   3.174  -1.472  H15  RKK  40  
RKK  H16  H16  H  0  1  N  N  N   -9.233   1.061  27.718  -4.422  -0.493  -1.593  H16  RKK  41  
RKK  H17  H17  H  0  1  N  N  N   -7.497   1.491  27.547  -4.665  -2.139  -0.958  H17  RKK  42  
RKK  H18  H18  H  0  1  N  N  N   -8.661   3.305  26.625  -6.827  -1.437   0.033  H18  RKK  43  
RKK  H19  H19  H  0  1  N  N  N   -8.183   3.850  28.269  -6.584   0.208  -0.601  H19  RKK  44  
RKK  H20  H20  H  0  1  N  N  N  -10.482   4.501  27.740  -8.058  -1.113  -2.095  H20  RKK  45  
RKK  H21  H21  H  0  1  N  N  N  -10.909   2.780  27.453  -6.535  -0.690  -2.912  H21  RKK  46  
RKK  H22  H22  H  0  1  N  N  N  -10.432   3.325  29.096  -6.778  -2.336  -2.278  H22  RKK  47  
RKK  H23  H23  H  0  1  N  N  N   -8.860  -3.139  32.041   0.096  -3.686   1.378  H23  RKK  48  
RKK  H24  H24  H  0  1  N  N  N   -7.064  -4.821  32.005   2.364  -2.845   0.900  H24  RKK  49  
RKK  H25  H25  H  0  1  N  N  N   -3.564  -3.648  29.127   4.038  -2.223   0.550  H25  RKK  50  
RKK  H26  H26  H  0  1  N  N  N   -5.319  -5.740  32.425   2.382   1.521  -0.740  H26  RKK  51  
#   #
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
RKK  C1   C2   SING  N  N   1  
RKK  C2   C3   SING  N  N   2  
RKK  C3   C4   SING  N  N   3  
RKK  C8   C9   SING  N  N   4  
RKK  C8   C7   SING  N  N   5  
RKK  C7   C6   SING  N  N   6  
RKK  C4   N1   SING  N  N   7  
RKK  N4   C17  SING  N  N   8  
RKK  C6   C5   SING  N  N   9  
RKK  N1   C5   SING  Y  N  10  
RKK  N1   C14  SING  Y  N  11  
RKK  C16  C17  DOUB  Y  N  12  
RKK  C16  C15  SING  Y  N  13  
RKK  C5   N2   DOUB  Y  N  14  
RKK  C17  N5   SING  Y  N  15  
RKK  N3   C14  DOUB  Y  N  16  
RKK  N3   C13  SING  Y  N  17  
RKK  C14  C10  SING  Y  N  18  
RKK  N2   C10  SING  Y  N  19  
RKK  C13  C15  SING  N  N  20  
RKK  C13  C12  DOUB  Y  N  21  
RKK  C15  C19  DOUB  Y  N  22  
RKK  C10  C11  DOUB  Y  N  23  
RKK  N5   C18  DOUB  Y  N  24  
RKK  C12  C11  SING  Y  N  25  
RKK  C19  C18  SING  Y  N  26  
RKK  C18  N6   SING  N  N  27  
RKK  C1   H1   SING  N  N  28  
RKK  C1   H2   SING  N  N  29  
RKK  C1   H3   SING  N  N  30  
RKK  C2   H4   SING  N  N  31  
RKK  C2   H5   SING  N  N  32  
RKK  C3   H6   SING  N  N  33  
RKK  C3   H7   SING  N  N  34  
RKK  C4   H8   SING  N  N  35  
RKK  C4   H9   SING  N  N  36  
RKK  N4   H10  SING  N  N  37  
RKK  N4   H11  SING  N  N  38  
RKK  C6   H12  SING  N  N  39  
RKK  C6   H13  SING  N  N  40  
RKK  N6   H14  SING  N  N  41  
RKK  N6   H15  SING  N  N  42  
RKK  C7   H16  SING  N  N  43  
RKK  C7   H17  SING  N  N  44  
RKK  C8   H18  SING  N  N  45  
RKK  C8   H19  SING  N  N  46  
RKK  C9   H20  SING  N  N  47  
RKK  C9   H21  SING  N  N  48  
RKK  C9   H22  SING  N  N  49  
RKK  C11  H23  SING  N  N  50  
RKK  C12  H24  SING  N  N  51  
RKK  C16  H25  SING  N  N  52  
RKK  C19  H26  SING  N  N  53  
#   #
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
RKK  InChI             InChI                 1.03   "InChI=1S/C19H26N6/c1-3-5-7-18-22-15-9-8-14(13-11-16(20)24-17(21)12-13)23-19(15)25(18)10-6-4-2/h8-9,11-12H,3-7,10H2,1-2H3,(H4,20,21,24)"  
RKK  InChIKey          InChI                 1.03   IQINXSAAPBBCLN-UHFFFAOYSA-N  
RKK  SMILES_CANONICAL  CACTVS                3.385  "CCCCn1c(CCCC)nc2ccc(nc12)c3cc(N)nc(N)c3"  
RKK  SMILES            CACTVS                3.385  "CCCCn1c(CCCC)nc2ccc(nc12)c3cc(N)nc(N)c3"  
RKK  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCCCc1nc2ccc(nc2n1CCCC)c3cc(nc(c3)N)N"  
RKK  SMILES            "OpenEye OEToolkits"  2.0.7  "CCCCc1nc2ccc(nc2n1CCCC)c3cc(nc(c3)N)N"  
#
_pdbx_chem_comp_identifier.comp_id          RKK
_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-(2,3-dibutylimidazo[4,5-b]pyridin-5-yl)pyridine-2,6-diamine"
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     RKK
_pdbx_chem_comp_synonyms.name        "4-{2,3-dibutyl-3H-imidazo[4,5-b]pyridin-5-yl}pyridine-2,6-diamine"
_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
RKK  "Create component"  2020-10-01  PDBE  
RKK  "Modify synonyms"   2021-03-13  RCSB  
RKK  "Initial release"   2021-05-26  RCSB  
##
