data_Q8J
#

_chem_comp.id                                   Q8J
_chem_comp.name                                 "4-ethyl-N-{4-[1-(oxan-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]pyridin-2-yl}piperazine-1-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C24 H30 N6 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-10-03
_chem_comp.pdbx_modified_date                   2020-02-28
_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                       434.534
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    Q8J
_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       6UIP
_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
Q8J  C1   C1   C  0  1  N  N  N  65.684   -2.394  21.027   7.361  -1.506   1.806  C1   Q8J   1  
Q8J  C2   C2   C  0  1  N  N  N  63.398   -3.013  20.502   5.158  -1.993   0.928  C2   Q8J   2  
Q8J  C3   C3   C  0  1  N  N  N  62.738   -4.374  20.520   4.272  -1.862  -0.316  C3   Q8J   3  
Q8J  O1   O1   O  0  1  N  N  N  58.501  -10.576  28.566  -4.417  -4.340  -0.953  O1   Q8J   4  
Q8J  C11  C4   C  0  1  Y  N  N  57.404   -7.063  19.620   0.171   3.793  -1.711  C11  Q8J   5  
Q8J  C12  C5   C  0  1  Y  N  N  57.447   -9.348  22.602  -2.069   1.180  -0.196  C12  Q8J   6  
Q8J  C13  C6   C  0  1  Y  N  N  58.013   -9.521  23.835  -2.437  -0.095  -0.486  C13  Q8J   7  
Q8J  C14  C7   C  0  1  N  N  N  57.882  -11.006  25.842  -4.287  -1.689   0.081  C14  Q8J   8  
Q8J  C15  C8   C  0  1  N  N  N  56.787  -10.794  26.876  -3.357  -2.800   0.578  C15  Q8J   9  
Q8J  C16  C9   C  0  1  N  N  N  57.331  -11.296  28.188  -4.058  -4.151   0.417  C16  Q8J  10  
Q8J  C17  C10  C  0  1  N  N  N  59.542  -10.808  27.622  -5.323  -3.358  -1.459  C17  Q8J  11  
Q8J  C18  C11  C  0  1  N  N  N  59.161  -10.297  26.257  -4.673  -1.974  -1.374  C18  Q8J  12  
Q8J  C19  C12  C  0  1  Y  N  N  56.462  -11.135  23.723  -4.025   0.679   0.901  C19  Q8J  13  
Q8J  C20  C13  C  0  1  Y  N  N  55.573  -12.190  23.855  -5.116   0.915   1.728  C20  Q8J  14  
Q8J  C21  C14  C  0  1  Y  N  N  54.683  -11.843  21.785  -4.400   3.075   2.158  C21  Q8J  15  
Q8J  C22  C15  C  0  1  Y  N  N  55.516  -10.770  21.536  -3.297   2.934   1.362  C22  Q8J  16  
Q8J  C23  C16  C  0  1  Y  N  N  56.426  -10.405  22.524  -3.090   1.715   0.712  C23  Q8J  17  
Q8J  N    N1   N  0  1  N  N  N  64.408   -2.892  21.571   6.414  -1.264   0.709  N    Q8J  18  
Q8J  C    C17  C  0  1  N  N  N  65.625   -0.981  20.501   8.733  -0.942   1.429  C    Q8J  19  
Q8J  O    O2   O  0  1  N  N  N  60.739   -5.739  23.158   1.911  -0.611  -0.825  O    Q8J  20  
Q8J  C10  C18  C  0  1  Y  N  N  57.018   -8.044  20.507  -0.970   3.166  -1.260  C10  Q8J  21  
Q8J  C4   C19  C  0  1  N  N  N  63.292   -4.715  22.840   5.328   0.394  -0.730  C4   Q8J  22  
Q8J  C5   C20  C  0  1  N  N  N  64.604   -4.181  22.256   6.172   0.174   0.530  C5   Q8J  23  
Q8J  C6   C21  C  0  1  N  N  N  61.109   -5.416  22.035   2.895   0.103  -0.822  C6   Q8J  24  
Q8J  C7   C22  C  0  1  Y  N  N  59.319   -6.616  20.799   1.495   2.003  -1.086  C7   Q8J  25  
Q8J  C8   C23  C  0  1  Y  N  N  59.013   -7.600  21.742   0.397   1.303  -0.608  C8   Q8J  26  
Q8J  C9   C24  C  0  1  Y  N  N  57.828   -8.325  21.597  -0.868   1.889  -0.693  C9   Q8J  27  
Q8J  N1   N2   N  0  1  N  N  N  62.205   -4.633  21.858   4.116  -0.433  -0.630  N1   Q8J  28  
Q8J  N2   N3   N  0  1  N  N  N  60.460   -5.803  20.905   2.764   1.432  -1.009  N2   Q8J  29  
Q8J  N3   N4   N  0  1  Y  N  N  58.533   -6.347  19.747   1.351   3.210  -1.615  N3   Q8J  30  
Q8J  N4   N5   N  0  1  Y  N  N  57.448  -10.573  24.512  -3.596  -0.399   0.161  N4   Q8J  31  
Q8J  N5   N6   N  0  1  Y  N  N  54.695  -12.551  22.916  -5.263   2.085   2.317  N5   Q8J  32  
Q8J  H1   H1   H  0  1  N  N  N  65.989   -3.056  20.203   7.002  -1.015   2.711  H1   Q8J  33  
Q8J  H2   H2   H  0  1  N  N  N  66.438   -2.433  21.827   7.445  -2.578   1.983  H2   Q8J  34  
Q8J  H3   H3   H  0  1  N  N  N  63.888   -2.865  19.528   4.639  -1.573   1.789  H3   Q8J  35  
Q8J  H4   H4   H  0  1  N  N  N  62.629   -2.240  20.647   5.375  -3.045   1.110  H4   Q8J  36  
Q8J  H5   H5   H  0  1  N  N  N  61.918   -4.395  19.787   4.743  -2.372  -1.156  H5   Q8J  37  
Q8J  H6   H6   H  0  1  N  N  N  63.479   -5.146  20.263   3.295  -2.302  -0.118  H6   Q8J  38  
Q8J  H7   H7   H  0  1  N  N  N  56.763   -6.858  18.775   0.098   4.776  -2.153  H7   Q8J  39  
Q8J  H8   H8   H  0  1  N  N  N  58.808   -8.905  24.228  -1.892  -0.767  -1.133  H8   Q8J  40  
Q8J  H9   H9   H  0  1  N  N  N  58.097  -12.084  25.801  -5.185  -1.662   0.698  H9   Q8J  41  
Q8J  H10  H10  H  0  1  N  N  N  56.539   -9.725  26.952  -2.438  -2.795  -0.007  H10  Q8J  42  
Q8J  H11  H11  H  0  1  N  N  N  55.886  -11.361  26.597  -3.122  -2.635   1.630  H11  Q8J  43  
Q8J  H12  H12  H  0  1  N  N  N  56.564  -11.170  28.967  -4.956  -4.171   1.035  H12  Q8J  44  
Q8J  H13  H13  H  0  1  N  N  N  57.582  -12.362  28.089  -3.385  -4.950   0.730  H13  Q8J  45  
Q8J  H14  H14  H  0  1  N  N  N  59.736  -11.889  27.560  -5.561  -3.584  -2.499  H14  Q8J  46  
Q8J  H15  H15  H  0  1  N  N  N  60.453  -10.291  27.958  -6.238  -3.367  -0.867  H15  Q8J  47  
Q8J  H16  H16  H  0  1  N  N  N  59.963  -10.517  25.537  -5.378  -1.218  -1.718  H16  Q8J  48  
Q8J  H17  H17  H  0  1  N  N  N  58.992   -9.211  26.297  -3.780  -1.952  -1.998  H17  Q8J  49  
Q8J  H18  H18  H  0  1  N  N  N  55.592  -12.756  24.775  -5.847   0.137   1.889  H18  Q8J  50  
Q8J  H19  H19  H  0  1  N  N  N  53.979  -12.127  21.017  -4.570   4.012   2.665  H19  Q8J  51  
Q8J  H20  H20  H  0  1  N  N  N  55.463  -10.230  20.602  -2.599   3.749   1.238  H20  Q8J  52  
Q8J  H22  H22  H  0  1  N  N  N  66.614   -0.691  20.116   9.092  -1.433   0.525  H22  Q8J  53  
Q8J  H23  H23  H  0  1  N  N  N  64.884   -0.922  19.690   8.649   0.130   1.252  H23  Q8J  54  
Q8J  H24  H24  H  0  1  N  N  N  65.333   -0.299  21.314   9.435  -1.122   2.243  H24  Q8J  55  
Q8J  H25  H25  H  0  1  N  N  N  56.097   -8.587  20.355  -1.931   3.652  -1.342  H25  Q8J  56  
Q8J  H26  H26  H  0  1  N  N  N  63.023   -4.118  23.724   5.049   1.445  -0.805  H26  Q8J  57  
Q8J  H27  H27  H  0  1  N  N  N  63.431   -5.766  23.135   5.902   0.103  -1.610  H27  Q8J  58  
Q8J  H28  H28  H  0  1  N  N  N  64.997   -4.912  21.535   5.639   0.564   1.397  H28  Q8J  59  
Q8J  H29  H29  H  0  1  N  N  N  65.329   -4.045  23.072   7.125   0.693   0.425  H29  Q8J  60  
Q8J  H30  H30  H  0  1  N  N  N  59.680   -7.797  22.568   0.519   0.320  -0.178  H30  Q8J  61  
Q8J  H31  H31  H  0  1  N  N  N  60.841   -5.468  20.043   3.553   1.990  -1.090  H31  Q8J  62  
#   #
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
Q8J  C11  N3   DOUB  Y  N   1  
Q8J  C11  C10  SING  Y  N   2  
Q8J  N3   C7   SING  Y  N   3  
Q8J  C    C1   SING  N  N   4  
Q8J  C2   C3   SING  N  N   5  
Q8J  C2   N    SING  N  N   6  
Q8J  C10  C9   DOUB  Y  N   7  
Q8J  C3   N1   SING  N  N   8  
Q8J  C7   N2   SING  N  N   9  
Q8J  C7   C8   DOUB  Y  N  10  
Q8J  N2   C6   SING  N  N  11  
Q8J  C1   N    SING  N  N  12  
Q8J  C22  C21  DOUB  Y  N  13  
Q8J  C22  C23  SING  Y  N  14  
Q8J  N    C5   SING  N  N  15  
Q8J  C9   C8   SING  Y  N  16  
Q8J  C9   C12  SING  N  N  17  
Q8J  C21  N5   SING  Y  N  18  
Q8J  N1   C6   SING  N  N  19  
Q8J  N1   C4   SING  N  N  20  
Q8J  C6   O    DOUB  N  N  21  
Q8J  C5   C4   SING  N  N  22  
Q8J  C23  C12  SING  Y  N  23  
Q8J  C23  C19  DOUB  Y  N  24  
Q8J  C12  C13  DOUB  Y  N  25  
Q8J  N5   C20  DOUB  Y  N  26  
Q8J  C19  C20  SING  Y  N  27  
Q8J  C19  N4   SING  Y  N  28  
Q8J  C13  N4   SING  Y  N  29  
Q8J  N4   C14  SING  N  N  30  
Q8J  C14  C18  SING  N  N  31  
Q8J  C14  C15  SING  N  N  32  
Q8J  C18  C17  SING  N  N  33  
Q8J  C15  C16  SING  N  N  34  
Q8J  C17  O1   SING  N  N  35  
Q8J  C16  O1   SING  N  N  36  
Q8J  C1   H1   SING  N  N  37  
Q8J  C1   H2   SING  N  N  38  
Q8J  C2   H3   SING  N  N  39  
Q8J  C2   H4   SING  N  N  40  
Q8J  C3   H5   SING  N  N  41  
Q8J  C3   H6   SING  N  N  42  
Q8J  C11  H7   SING  N  N  43  
Q8J  C13  H8   SING  N  N  44  
Q8J  C14  H9   SING  N  N  45  
Q8J  C15  H10  SING  N  N  46  
Q8J  C15  H11  SING  N  N  47  
Q8J  C16  H12  SING  N  N  48  
Q8J  C16  H13  SING  N  N  49  
Q8J  C17  H14  SING  N  N  50  
Q8J  C17  H15  SING  N  N  51  
Q8J  C18  H16  SING  N  N  52  
Q8J  C18  H17  SING  N  N  53  
Q8J  C20  H18  SING  N  N  54  
Q8J  C21  H19  SING  N  N  55  
Q8J  C22  H20  SING  N  N  56  
Q8J  C    H22  SING  N  N  57  
Q8J  C    H23  SING  N  N  58  
Q8J  C    H24  SING  N  N  59  
Q8J  C10  H25  SING  N  N  60  
Q8J  C4   H26  SING  N  N  61  
Q8J  C4   H27  SING  N  N  62  
Q8J  C5   H28  SING  N  N  63  
Q8J  C5   H29  SING  N  N  64  
Q8J  C8   H30  SING  N  N  65  
Q8J  N2   H31  SING  N  N  66  
#   #
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
Q8J  SMILES            ACDLabs               12.01  "C(N1CCN(CC1)C(=O)Nc5cc(c3cn(C2CCOCC2)c4cnccc34)ccn5)C"  
Q8J  InChI             InChI                 1.03   "InChI=1S/C24H30N6O2/c1-2-28-9-11-29(12-10-28)24(31)27-23-15-18(3-8-26-23)21-17-30(19-5-13-32-14-6-19)22-16-25-7-4-20(21)22/h3-4,7-8,15-17,19H,2,5-6,9-14H2,1H3,(H,26,27,31)"  
Q8J  InChIKey          InChI                 1.03   SAZIAQSVBIWIDU-UHFFFAOYSA-N  
Q8J  SMILES_CANONICAL  CACTVS                3.385  "CCN1CCN(CC1)C(=O)Nc2cc(ccn2)c3cn(C4CCOCC4)c5cnccc35"  
Q8J  SMILES            CACTVS                3.385  "CCN1CCN(CC1)C(=O)Nc2cc(ccn2)c3cn(C4CCOCC4)c5cnccc35"  
Q8J  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCN1CCN(CC1)C(=O)Nc2cc(ccn2)c3cn(c4c3ccnc4)C5CCOCC5"  
Q8J  SMILES            "OpenEye OEToolkits"  2.0.7  "CCN1CCN(CC1)C(=O)Nc2cc(ccn2)c3cn(c4c3ccnc4)C5CCOCC5"  
#   #
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
Q8J  "SYSTEMATIC NAME"  ACDLabs               12.01  "4-ethyl-N-{4-[1-(oxan-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]pyridin-2-yl}piperazine-1-carboxamide"  
Q8J  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "4-ethyl-~{N}-[4-[1-(oxan-4-yl)pyrrolo[2,3-c]pyridin-3-yl]pyridin-2-yl]piperazine-1-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
Q8J  "Create component"  2019-10-03  RCSB  
Q8J  "Initial release"   2020-03-04  RCSB  
##
