data_K8N
#

_chem_comp.id                                   K8N
_chem_comp.name                                 
;(1~{S},2~{R},3~{S},5~{R})-3-[2-(2-azanyl-3-bromanyl-quinolin-7-yl)ethyl]-5-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)cyclop
entane-1,2-diol
;

_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C22 H23 Br N6 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        JNJ45031882
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-05-02
_chem_comp.pdbx_modified_date                   2020-07-10
_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                       483.361
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    K8N
_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       6RLQ
_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
K8N  N1   N1   N   0  1  N  N  N  -38.917  -34.834   -3.715   8.525   3.423  -0.127  N1   K8N   1  
K8N  C1   C1   C   0  1  Y  N  N  -37.618  -34.912   -3.415   8.099   2.113  -0.258  C1   K8N   2  
K8N  N2   N2   N   0  1  Y  N  N  -37.089  -33.908   -2.697   8.960   1.143  -0.550  N2   K8N   3  
K8N  C2   C2   C   0  1  Y  N  N  -35.783  -33.985   -2.396   8.558  -0.109  -0.675  C2   K8N   4  
K8N  N3   N3   N   0  1  Y  N  N  -34.902  -34.934   -2.698   7.303  -0.471  -0.522  N3   K8N   5  
K8N  C3   C3   C   0  1  Y  N  N  -35.463  -35.921   -3.421   6.366   0.429  -0.228  C3   K8N   6  
K8N  C4   C4   C   0  1  Y  N  N  -36.798  -35.985   -3.803   6.749   1.774  -0.079  C4   K8N   7  
K8N  C5   C5   C   0  1  Y  N  N  -36.947  -37.192   -4.542   5.529   2.514   0.237  C5   K8N   8  
K8N  C6   C6   C   0  1  Y  N  N  -35.743  -37.797   -4.580   4.527   1.619   0.260  C6   K8N   9  
K8N  N4   N4   N   0  1  Y  N  N  -34.829  -37.033   -3.909   5.016   0.368  -0.012  N4   K8N  10  
K8N  C7   C7   C   0  1  N  N  R  -33.428  -37.385   -3.683   4.211  -0.854  -0.072  C7   K8N  11  
K8N  C8   C8   C   0  1  N  N  N  -32.648  -37.657   -4.965   3.038  -0.691  -1.070  C8   K8N  12  
K8N  C9   C9   C   0  1  N  N  S  -31.461  -38.544   -4.569   1.990  -1.719  -0.595  C9   K8N  13  
K8N  C10  C10  C   0  1  N  N  N  -31.139  -39.610   -5.614   0.581  -1.149  -0.769  C10  K8N  14  
K8N  C11  C11  C   0  1  N  N  N  -30.789  -39.080   -7.000  -0.450  -2.222  -0.412  C11  K8N  15  
K8N  C12  C12  C   0  1  Y  N  N  -30.136  -40.166   -7.812  -1.838  -1.661  -0.584  C12  K8N  16  
K8N  C13  C13  C   0  1  Y  N  N  -28.731  -40.222   -7.932  -2.479  -1.781  -1.815  C13  K8N  17  
K8N  C14  C14  C   0  1  Y  N  N  -28.125  -41.221   -8.622  -3.733  -1.285  -2.001  C14  K8N  18  
K8N  C15  C15  C   0  1  Y  N  N  -28.903  -42.229   -9.215  -4.391  -0.644  -0.940  C15  K8N  19  
K8N  C16  C16  C   0  1  Y  N  N  -28.331  -43.278   -9.942  -5.688  -0.113  -1.096  C16  K8N  20  
K8N  C17  C17  C   0  1  Y  N  N  -29.149  -44.213  -10.484  -6.267   0.501  -0.026  C17  K8N  21  
K8N  BR1  BR1  BR  0  0  N  N  N  -28.375  -45.666  -11.401  -8.005   1.230  -0.180  BR1  K8N  22  
K8N  C18  C18  C   0  1  Y  N  N  -30.558  -44.142  -10.303  -5.572   0.591   1.189  C18  K8N  23  
K8N  N5   N5   N   0  1  N  N  N  -31.362  -45.075  -10.853  -6.175   1.219   2.269  N5   K8N  24  
K8N  N6   N6   N   0  1  Y  N  N  -31.127  -43.152   -9.646  -4.361   0.093   1.328  N6   K8N  25  
K8N  C19  C19  C   0  1  Y  N  N  -30.306  -42.196   -9.093  -3.742  -0.521   0.313  C19  K8N  26  
K8N  C20  C20  C   0  1  Y  N  N  -30.902  -41.147   -8.379  -2.449  -1.050   0.468  C20  K8N  27  
K8N  C21  C21  C   0  1  N  N  R  -31.816  -39.112   -3.192   2.273  -1.977   0.896  C21  K8N  28  
K8N  O1   O1   O   0  1  N  N  N  -30.853  -38.645   -2.255   2.587  -3.356   1.102  O1   K8N  29  
K8N  C22  C22  C   0  1  N  N  S  -33.274  -38.703   -2.924   3.483  -1.098   1.274  C22  K8N  30  
K8N  O2   O2   O   0  1  N  N  N  -33.586  -38.557   -1.548   4.338  -1.789   2.187  O2   K8N  31  
K8N  H1   H1   H   0  1  N  N  N  -39.298  -33.992   -3.332   9.462   3.643  -0.250  H1   K8N  32  
K8N  H2   H2   H   0  1  N  N  N  -39.030  -34.829   -4.709   7.886   4.122   0.082  H2   K8N  33  
K8N  H3   H3   H   0  1  N  N  N  -35.391  -33.156   -1.826   9.290  -0.867  -0.914  H3   K8N  34  
K8N  H4   H4   H   0  1  N  N  N  -37.859  -37.557   -4.991   5.448   3.576   0.417  H4   K8N  35  
K8N  H5   H5   H   0  1  N  N  N  -35.533  -38.739   -5.065   3.493   1.850   0.465  H5   K8N  36  
K8N  H6   H6   H   0  1  N  N  N  -32.926  -36.585   -3.119   4.830  -1.711  -0.337  H6   K8N  37  
K8N  H7   H7   H   0  1  N  N  N  -32.289  -36.712   -5.400   2.632   0.319  -1.019  H7   K8N  38  
K8N  H8   H8   H   0  1  N  N  N  -33.285  -38.178   -5.695   3.365  -0.921  -2.084  H8   K8N  39  
K8N  H9   H9   H   0  1  N  N  N  -30.577  -37.899   -4.455   2.092  -2.645  -1.161  H9   K8N  40  
K8N  H10  H10  H   0  1  N  N  N  -32.017  -40.265   -5.713   0.453  -0.289  -0.112  H10  K8N  41  
K8N  H11  H11  H   0  1  N  N  N  -30.283  -40.196   -5.248   0.440  -0.840  -1.805  H11  K8N  42  
K8N  H12  H12  H   0  1  N  N  N  -30.096  -38.231   -6.902  -0.322  -3.082  -1.069  H12  K8N  43  
K8N  H13  H13  H   0  1  N  N  N  -31.707  -38.748   -7.506  -0.309  -2.531   0.623  H13  K8N  44  
K8N  H14  H14  H   0  1  N  N  N  -28.128  -39.457   -7.467  -1.974  -2.274  -2.633  H14  K8N  45  
K8N  H15  H15  H   0  1  N  N  N  -27.049  -41.241   -8.715  -4.219  -1.383  -2.961  H15  K8N  46  
K8N  H16  H16  H   0  1  N  N  N  -27.260  -43.342  -10.069  -6.208  -0.191  -2.039  H16  K8N  47  
K8N  H17  H17  H   0  1  N  N  N  -32.317  -44.849  -10.660  -7.066   1.589   2.179  H17  K8N  48  
K8N  H18  H18  H   0  1  N  N  N  -31.218  -45.097  -11.842  -5.704   1.287   3.115  H18  K8N  49  
K8N  H19  H19  H   0  1  N  N  N  -31.977  -41.113   -8.276  -1.939  -0.965   1.416  H19  K8N  50  
K8N  H20  H20  H   0  1  N  N  N  -31.773  -40.210   -3.251   1.407  -1.698   1.494  H20  K8N  51  
K8N  H21  H21  H   0  1  N  N  N  -31.057  -38.988   -1.393   2.776  -3.583   2.023  H21  K8N  52  
K8N  H22  H22  H   0  1  N  N  N  -33.936  -39.452   -3.384   3.149  -0.154   1.703  H22  K8N  53  
K8N  H23  H23  H   0  1  N  N  N  -33.480  -39.392   -1.108   3.933  -1.969   3.046  H23  K8N  54  
#   #
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
K8N  BR1  C17  SING  N  N   1  
K8N  N5   C18  SING  N  N   2  
K8N  C17  C18  DOUB  Y  N   3  
K8N  C17  C16  SING  Y  N   4  
K8N  C18  N6   SING  Y  N   5  
K8N  C16  C15  DOUB  Y  N   6  
K8N  N6   C19  DOUB  Y  N   7  
K8N  C15  C19  SING  Y  N   8  
K8N  C15  C14  SING  Y  N   9  
K8N  C19  C20  SING  Y  N  10  
K8N  C14  C13  DOUB  Y  N  11  
K8N  C20  C12  DOUB  Y  N  12  
K8N  C13  C12  SING  Y  N  13  
K8N  C12  C11  SING  N  N  14  
K8N  C11  C10  SING  N  N  15  
K8N  C10  C9   SING  N  N  16  
K8N  C8   C9   SING  N  N  17  
K8N  C8   C7   SING  N  N  18  
K8N  C6   C5   DOUB  Y  N  19  
K8N  C6   N4   SING  Y  N  20  
K8N  C9   C21  SING  N  N  21  
K8N  C5   C4   SING  Y  N  22  
K8N  N4   C7   SING  N  N  23  
K8N  N4   C3   SING  Y  N  24  
K8N  C4   C3   DOUB  Y  N  25  
K8N  C4   C1   SING  Y  N  26  
K8N  N1   C1   SING  N  N  27  
K8N  C7   C22  SING  N  N  28  
K8N  C3   N3   SING  Y  N  29  
K8N  C1   N2   DOUB  Y  N  30  
K8N  C21  C22  SING  N  N  31  
K8N  C21  O1   SING  N  N  32  
K8N  C22  O2   SING  N  N  33  
K8N  N3   C2   DOUB  Y  N  34  
K8N  N2   C2   SING  Y  N  35  
K8N  N1   H1   SING  N  N  36  
K8N  N1   H2   SING  N  N  37  
K8N  C2   H3   SING  N  N  38  
K8N  C5   H4   SING  N  N  39  
K8N  C6   H5   SING  N  N  40  
K8N  C7   H6   SING  N  N  41  
K8N  C8   H7   SING  N  N  42  
K8N  C8   H8   SING  N  N  43  
K8N  C9   H9   SING  N  N  44  
K8N  C10  H10  SING  N  N  45  
K8N  C10  H11  SING  N  N  46  
K8N  C11  H12  SING  N  N  47  
K8N  C11  H13  SING  N  N  48  
K8N  C13  H14  SING  N  N  49  
K8N  C14  H15  SING  N  N  50  
K8N  C16  H16  SING  N  N  51  
K8N  N5   H17  SING  N  N  52  
K8N  N5   H18  SING  N  N  53  
K8N  C20  H19  SING  N  N  54  
K8N  C21  H20  SING  N  N  55  
K8N  O1   H21  SING  N  N  56  
K8N  C22  H22  SING  N  N  57  
K8N  O2   H23  SING  N  N  58  
#   #
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
K8N  InChI             InChI                 1.03   "InChI=1S/C22H23BrN6O2/c23-15-8-12-3-1-11(7-16(12)28-21(15)25)2-4-13-9-17(19(31)18(13)30)29-6-5-14-20(24)26-10-27-22(14)29/h1,3,5-8,10,13,17-19,30-31H,2,4,9H2,(H2,25,28)(H2,24,26,27)/t13-,17+,18+,19-/m0/s1"  
K8N  InChIKey          InChI                 1.03   DBSMLQTUDJVICQ-CJODITQLSA-N  
K8N  SMILES_CANONICAL  CACTVS                3.385  "Nc1nc2cc(CC[C@H]3C[C@H]([C@H](O)[C@@H]3O)n4ccc5c(N)ncnc45)ccc2cc1Br"  
K8N  SMILES            CACTVS                3.385  "Nc1nc2cc(CC[CH]3C[CH]([CH](O)[CH]3O)n4ccc5c(N)ncnc45)ccc2cc1Br"  
K8N  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc2cc(c(nc2cc1CC[C@H]3C[C@H]([C@@H]([C@@H]3O)O)n4ccc5c4ncnc5N)N)Br"  
K8N  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc2cc(c(nc2cc1CCC3CC(C(C3O)O)n4ccc5c4ncnc5N)N)Br"  
#
_pdbx_chem_comp_identifier.comp_id          K8N
_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       "(1~{S},2~{R},3~{S},5~{R})-3-[2-(2-azanyl-3-bromanyl-quinolin-7-yl)ethyl]-5-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol"
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     K8N
_pdbx_chem_comp_synonyms.name        JNJ45031882
_pdbx_chem_comp_synonyms.provenance  ?
_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
K8N  "Create component"  2019-05-02  PDBE  
K8N  "Modify synonyms"   2020-06-05  PDBE  
K8N  "Initial release"   2020-07-15  RCSB  
##
