data_OXW
#

_chem_comp.id                                   OXW
_chem_comp.name                                 "5-fluoranyl-2-[5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]benzenecarbonitrile"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H19 F N10"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-04-07
_chem_comp.pdbx_modified_date                   2020-09-18
_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                       418.430
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    OXW
_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       6YLC
_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
OXW  C1   C1   C  0  1  Y  N  N  25.483   2.589  -64.565  -0.206   0.751  -0.079  C1   OXW   1  
OXW  C3   C2   C  0  1  Y  N  N  27.327   1.359  -65.231  -1.022   2.910  -0.034  C3   OXW   2  
OXW  N6   N1   N  0  1  Y  N  N  25.817   2.497  -63.285  -1.417   0.220  -0.049  N6   OXW   3  
OXW  C9   C3   C  0  1  Y  N  N  26.964   1.846  -60.386  -4.486  -0.464   0.034  C9   OXW   4  
OXW  C10  C4   C  0  1  Y  N  N  27.201   1.066  -59.203  -5.886  -0.531   0.069  C10  OXW   5  
OXW  C11  C5   C  0  1  Y  N  N  26.652   1.510  -57.974  -6.518  -1.777   0.070  C11  OXW   6  
OXW  C12  C6   C  0  1  Y  N  N  25.876   2.661  -57.929  -5.761  -2.932   0.036  C12  OXW   7  
OXW  C13  C7   C  0  1  Y  N  N  25.632   3.414  -59.071  -4.377  -2.859   0.002  C13  OXW   8  
OXW  C14  C8   C  0  1  Y  N  N  26.170   3.004  -60.277  -3.741  -1.633   0.001  C14  OXW   9  
OXW  C19  C9   C  0  1  Y  N  N  22.157   4.368  -64.684   2.520   1.815  -0.148  C19  OXW  10  
OXW  C22  C10  C  0  1  N  N  N  21.398   4.556  -61.161   5.803   0.313  -0.246  C22  OXW  11  
OXW  C24  C11  C  0  1  N  N  N  19.694   5.622  -59.691   7.790  -0.329   1.123  C24  OXW  12  
OXW  N25  N2   N  0  1  N  N  N  20.132   4.722  -58.593   7.940  -1.546   0.315  N25  OXW  13  
OXW  C27  C12  C  0  1  N  N  N  21.669   3.449  -60.130   6.016  -0.953  -1.080  C27  OXW  14  
OXW  C30  C13  C  0  1  N  N  N  27.981  -0.159  -59.186  -6.664   0.670   0.105  C30  OXW  15  
OXW  N2   N3   N  0  1  Y  N  N  26.225   2.036  -65.524  -0.009   2.066  -0.072  N2   OXW  16  
OXW  C4   C14  C  0  1  Y  N  N  27.696   1.196  -63.886  -2.325   2.398  -0.001  C4   OXW  17  
OXW  C5   C15  C  0  1  Y  N  N  26.884   1.796  -62.895  -2.491   0.999  -0.010  C5   OXW  18  
OXW  N7   N4   N  0  1  Y  N  N  27.447   1.479  -61.672  -3.843   0.778   0.028  N7   OXW  19  
OXW  N8   N5   N  0  1  Y  N  N  28.710   0.565  -63.253  -3.555   2.957   0.041  N8   OXW  20  
OXW  N15  N6   N  0  1  Y  N  N  28.599   0.723  -61.978  -4.457   2.039   0.058  N15  OXW  21  
OXW  N16  N7   N  0  1  Y  N  N  21.944   4.308  -62.513   4.375   0.639  -0.206  N16  OXW  22  
OXW  C17  C16  C  0  1  Y  N  N  23.155   3.739  -62.810   3.352  -0.255  -0.183  C17  OXW  23  
OXW  C18  C17  C  0  1  Y  N  N  23.297   3.743  -64.158   2.193   0.451  -0.147  C18  OXW  24  
OXW  N20  N8   N  0  1  Y  N  N  21.357   4.714  -63.717   3.823   1.926  -0.183  N20  OXW  25  
OXW  N21  N9   N  0  1  N  N  N  24.356   3.271  -64.958   0.893  -0.090  -0.114  N21  OXW  26  
OXW  C23  C18  C  0  1  N  N  N  19.926   5.017  -61.087   6.313   0.070   1.177  C23  OXW  27  
OXW  C26  C19  C  0  1  N  N  N  21.471   4.096  -58.747   7.501  -1.322  -1.068  C26  OXW  28  
OXW  C28  C20  C  0  1  N  N  N  20.095   5.432  -57.307   9.324  -2.036   0.355  C28  OXW  29  
OXW  F29  F1   F  0  1  N  N  N  25.330   3.058  -56.773  -6.372  -4.137   0.036  F29  OXW  30  
OXW  N31  N10  N  0  1  N  N  N  28.598  -1.125  -59.159  -7.282   1.623   0.133  N31  OXW  31  
OXW  H1   H1   H  0  1  N  N  N  27.934   0.938  -66.018  -0.849   3.976  -0.029  H1   OXW  32  
OXW  H2   H2   H  0  1  N  N  N  26.838   0.951  -57.069  -7.596  -1.837   0.097  H2   OXW  33  
OXW  H3   H3   H  0  1  N  N  N  25.029   4.309  -59.017  -3.792  -3.767  -0.024  H3   OXW  34  
OXW  H4   H4   H  0  1  N  N  N  25.975   3.590  -61.163  -2.662  -1.585  -0.026  H4   OXW  35  
OXW  H5   H5   H  0  1  N  N  N  21.971   4.537  -65.734   1.816   2.634  -0.128  H5   OXW  36  
OXW  H6   H6   H  0  1  N  N  N  21.967   5.419  -60.784   6.354   1.141  -0.694  H6   OXW  37  
OXW  H7   H7   H  0  1  N  N  N  20.257   6.564  -59.619   8.152  -0.517   2.134  H7   OXW  38  
OXW  H8   H8   H  0  1  N  N  N  18.620   5.826  -59.571   8.368   0.479   0.675  H8   OXW  39  
OXW  H10  H10  H  0  1  N  N  N  20.962   2.618  -60.267   5.434  -1.771  -0.655  H10  OXW  40  
OXW  H11  H11  H  0  1  N  N  N  22.698   3.075  -60.233   5.694  -0.772  -2.106  H11  OXW  41  
OXW  H12  H12  H  0  1  N  N  N  23.869   3.355  -62.097   3.443  -1.331  -0.191  H12  OXW  42  
OXW  H13  H13  H  0  1  N  N  N  24.278   3.456  -65.938   0.768  -1.052  -0.115  H13  OXW  43  
OXW  H14  H14  H  0  1  N  N  N  19.731   5.775  -61.861   6.203   0.982   1.764  H14  OXW  44  
OXW  H15  H15  H  0  1  N  N  N  19.256   4.158  -61.239   5.736  -0.732   1.638  H15  OXW  45  
OXW  H16  H16  H  0  1  N  N  N  21.588   3.320  -57.976   8.081  -0.510  -1.507  H16  OXW  46  
OXW  H17  H17  H  0  1  N  N  N  22.240   4.870  -58.607   7.654  -2.232  -1.649  H17  OXW  47  
OXW  H18  H18  H  0  1  N  N  N  20.421   4.755  -56.504   9.599  -2.264   1.385  H18  OXW  48  
OXW  H19  H19  H  0  1  N  N  N  20.767   6.302  -57.349   9.408  -2.938  -0.251  H19  OXW  49  
OXW  H20  H20  H  0  1  N  N  N  19.068   5.772  -57.105   9.993  -1.270  -0.038  H20  OXW  50  
#   #
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
OXW  N2   C3   DOUB  Y  N   1  
OXW  N2   C1   SING  Y  N   2  
OXW  C3   C4   SING  Y  N   3  
OXW  N21  C1   SING  N  N   4  
OXW  N21  C18  SING  N  N   5  
OXW  C19  C18  SING  Y  N   6  
OXW  C19  N20  DOUB  Y  N   7  
OXW  C1   N6   DOUB  Y  N   8  
OXW  C18  C17  DOUB  Y  N   9  
OXW  C4   N8   SING  Y  N  10  
OXW  C4   C5   DOUB  Y  N  11  
OXW  N20  N16  SING  Y  N  12  
OXW  N6   C5   SING  Y  N  13  
OXW  N8   N15  DOUB  Y  N  14  
OXW  C5   N7   SING  Y  N  15  
OXW  C17  N16  SING  Y  N  16  
OXW  N16  C22  SING  N  N  17  
OXW  N15  N7   SING  Y  N  18  
OXW  N7   C9   SING  N  N  19  
OXW  C22  C23  SING  N  N  20  
OXW  C22  C27  SING  N  N  21  
OXW  C23  C24  SING  N  N  22  
OXW  C9   C14  DOUB  Y  N  23  
OXW  C9   C10  SING  Y  N  24  
OXW  C14  C13  SING  Y  N  25  
OXW  C27  C26  SING  N  N  26  
OXW  C24  N25  SING  N  N  27  
OXW  C10  C30  SING  N  N  28  
OXW  C10  C11  DOUB  Y  N  29  
OXW  C30  N31  TRIP  N  N  30  
OXW  C13  C12  DOUB  Y  N  31  
OXW  C26  N25  SING  N  N  32  
OXW  N25  C28  SING  N  N  33  
OXW  C11  C12  SING  Y  N  34  
OXW  C12  F29  SING  N  N  35  
OXW  C3   H1   SING  N  N  36  
OXW  C11  H2   SING  N  N  37  
OXW  C13  H3   SING  N  N  38  
OXW  C14  H4   SING  N  N  39  
OXW  C19  H5   SING  N  N  40  
OXW  C22  H6   SING  N  N  41  
OXW  C24  H7   SING  N  N  42  
OXW  C24  H8   SING  N  N  43  
OXW  C27  H10  SING  N  N  44  
OXW  C27  H11  SING  N  N  45  
OXW  C17  H12  SING  N  N  46  
OXW  N21  H13  SING  N  N  47  
OXW  C23  H14  SING  N  N  48  
OXW  C23  H15  SING  N  N  49  
OXW  C26  H16  SING  N  N  50  
OXW  C26  H17  SING  N  N  51  
OXW  C28  H18  SING  N  N  52  
OXW  C28  H19  SING  N  N  53  
OXW  C28  H20  SING  N  N  54  
#   #
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
OXW  InChI             InChI                 1.03   "InChI=1S/C20H19FN10/c1-29-6-4-16(5-7-29)30-12-15(10-24-30)25-20-23-11-17-19(26-20)31(28-27-17)18-3-2-14(21)8-13(18)9-22/h2-3,8,10-12,16H,4-7H2,1H3,(H,23,25,26)"  
OXW  InChIKey          InChI                 1.03   AWEOBSGKFWBFJW-UHFFFAOYSA-N  
OXW  SMILES_CANONICAL  CACTVS                3.385  "CN1CCC(CC1)n2cc(Nc3ncc4nnn(c5ccc(F)cc5C#N)c4n3)cn2"  
OXW  SMILES            CACTVS                3.385  "CN1CCC(CC1)n2cc(Nc3ncc4nnn(c5ccc(F)cc5C#N)c4n3)cn2"  
OXW  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CN1CCC(CC1)n2cc(cn2)Nc3ncc4c(n3)n(nn4)c5ccc(cc5C#N)F"  
OXW  SMILES            "OpenEye OEToolkits"  2.0.7  "CN1CCC(CC1)n2cc(cn2)Nc3ncc4c(n3)n(nn4)c5ccc(cc5C#N)F"  
#
_pdbx_chem_comp_identifier.comp_id          OXW
_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       "5-fluoranyl-2-[5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]benzenecarbonitrile"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
OXW  "Create component"  2020-04-07  PDBE  
OXW  "Initial release"   2020-09-23  RCSB  
##
