data_XXV
#

_chem_comp.id                                   XXV
_chem_comp.name                                 "1-{6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl}cyclopropane-1-sulfonamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H22 N6 O3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-01-18
_chem_comp.pdbx_modified_date                   2021-07-09
_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                       414.481
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    XXV
_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       7LB0
_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
XXV  C10  C1   C  0  1  N  N  R  -130.771  -174.047  114.861   2.986  -1.917   0.398  C10  XXV   1  
XXV  C15  C2   C  0  1  N  N  N  -131.362  -173.423  117.068   1.454  -3.468  -0.651  C15  XXV   2  
XXV  C17  C3   C  0  1  Y  N  N  -126.909  -172.559  115.651   0.096   0.725   0.232  C17  XXV   3  
XXV  C20  C4   C  0  1  Y  N  N  -124.209  -171.271  113.244   0.027   4.482  -0.008  C20  XXV   4  
XXV  C22  C5   C  0  1  Y  N  N  -125.238  -173.171  112.287   2.249   3.846   0.001  C22  XXV   5  
XXV  C24  C6   C  0  1  Y  N  N  -126.885  -174.497  113.064   3.134   1.731   0.122  C24  XXV   6  
XXV  C03  C7   C  0  1  N  N  N  -127.069  -171.391  119.214  -3.092  -1.122   0.380  C03  XXV   7  
XXV  C04  C8   C  0  1  N  N  N  -126.424  -172.469  120.088  -3.614  -1.955   1.553  C04  XXV   8  
XXV  C05  C9   C  0  1  N  N  N  -127.457  -171.506  120.688  -3.515  -2.575   0.157  C05  XXV   9  
XXV  C06  C10  C  0  1  Y  N  N  -127.412  -172.049  117.853  -1.618  -0.813   0.347  C06  XXV  10  
XXV  C07  C11  C  0  1  Y  N  N  -128.651  -172.680  117.689  -0.689  -1.835   0.404  C07  XXV  11  
XXV  C08  C12  C  0  1  Y  N  N  -128.943  -173.236  116.440   0.669  -1.504   0.381  C08  XXV  12  
XXV  C11  C13  C  0  1  N  N  N  -131.207  -172.674  114.291   3.188  -1.178  -0.926  C11  XXV  13  
XXV  C12  C14  C  0  1  N  N  N  -131.965  -175.004  114.837   4.020  -3.040   0.521  C12  XXV  14  
XXV  C14  C15  C  0  1  N  N  N  -132.578  -174.340  117.010   2.503  -4.575  -0.518  C14  XXV  15  
XXV  C18  C16  C  0  1  Y  N  N  -125.974  -172.457  114.449   0.523   2.141   0.138  C18  XXV  16  
XXV  C19  C17  C  0  1  Y  N  N  -125.039  -171.393  114.363  -0.414   3.173   0.080  C19  XXV  17  
XXV  C23  C18  C  0  1  Y  N  N  -126.090  -173.353  113.358   1.885   2.488   0.091  C23  XXV  18  
XXV  C25  C19  C  0  1  Y  N  N  -126.481  -174.959  111.818   4.134   2.625   0.042  C25  XXV  19  
XXV  N01  N1   N  0  1  N  N  N  -125.478  -169.148  120.359  -3.374   0.761  -1.597  N01  XXV  20  
XXV  N09  N2   N  0  1  N  N  N  -130.245  -173.901  116.233   1.635  -2.495   0.436  N09  XXV  21  
XXV  N16  N3   N  0  1  Y  N  N  -128.067  -173.149  115.451   1.019  -0.226   0.290  N16  XXV  22  
XXV  N21  N4   N  0  1  Y  N  N  -124.323  -172.141  112.256   1.309   4.780  -0.044  N21  XXV  23  
XXV  N26  N5   N  0  1  Y  N  N  -125.492  -174.164  111.365   3.622   3.892  -0.027  N26  XXV  24  
XXV  N27  N6   N  0  1  Y  N  N  -126.578  -171.995  116.830  -1.199   0.440   0.262  N27  XXV  25  
XXV  O13  O1   O  0  1  N  N  N  -132.983  -174.580  115.692   3.809  -3.991  -0.526  O13  XXV  26  
XXV  O28  O2   O  0  1  N  N  N  -126.764  -168.968  118.074  -5.367  -0.391  -0.808  O28  XXV  27  
XXV  O29  O3   O  0  1  N  N  N  -124.884  -170.210  118.017  -4.231   1.279   0.620  O29  XXV  28  
XXV  S02  S1   S  0  1  N  N  N  -126.006  -169.911  118.923  -4.179   0.176  -0.274  S02  XXV  29  
XXV  H1   H1   H  0  1  N  N  N  -129.982  -174.456  114.212   3.107  -1.219   1.226  H1   XXV  30  
XXV  H2   H2   H  0  1  N  N  N  -131.019  -173.360  118.111   1.574  -2.967  -1.612  H2   XXV  31  
XXV  H3   H3   H  0  1  N  N  N  -131.659  -172.423  116.719   0.456  -3.902  -0.590  H3   XXV  32  
XXV  H4   H4   H  0  1  N  N  N  -123.482  -170.474  113.188  -0.700   5.279  -0.052  H4   XXV  33  
XXV  H5   H5   H  0  1  N  N  N  -127.655  -174.924  113.690   3.234   0.658   0.188  H5   XXV  34  
XXV  H6   H6   H  0  1  N  N  N  -126.681  -173.528  119.936  -2.890  -2.280   2.300  H6   XXV  35  
XXV  H7   H7   H  0  1  N  N  N  -125.364  -172.386  120.372  -4.609  -1.724   1.931  H7   XXV  36  
XXV  H8   H8   H  0  1  N  N  N  -127.138  -170.733  121.403  -4.445  -2.752  -0.382  H8   XXV  37  
XXV  H9   H9   H  0  1  N  N  N  -128.455  -171.874  120.967  -2.726  -3.308  -0.013  H9   XXV  38  
XXV  H10  H10  H  0  1  N  N  N  -129.359  -172.736  118.502  -1.005  -2.865   0.474  H10  XXV  39  
XXV  H11  H11  H  0  1  N  N  N  -130.352  -171.982  114.306   2.450  -0.381  -1.014  H11  XXV  40  
XXV  H12  H12  H  0  1  N  N  N  -131.557  -172.801  113.256   4.190  -0.749  -0.954  H12  XXV  41  
XXV  H13  H13  H  0  1  N  N  N  -132.021  -172.264  114.906   3.069  -1.876  -1.754  H13  XXV  42  
XXV  H14  H14  H  0  1  N  N  N  -132.359  -175.056  113.811   5.023  -2.622   0.436  H14  XXV  43  
XXV  H15  H15  H  0  1  N  N  N  -131.628  -176.003  115.152   3.910  -3.531   1.487  H15  XXV  44  
XXV  H16  H16  H  0  1  N  N  N  -133.407  -173.868  117.557   2.349  -5.111   0.418  H16  XXV  45  
XXV  H17  H17  H  0  1  N  N  N  -132.324  -175.299  117.485   2.409  -5.268  -1.354  H17  XXV  46  
XXV  H18  H18  H  0  1  N  N  N  -124.968  -170.674  115.166  -1.471   2.954   0.104  H18  XXV  47  
XXV  H19  H19  H  0  1  N  N  N  -126.891  -175.813  111.299   5.186   2.380   0.040  H19  XXV  48  
XXV  H20  H20  H  0  1  N  N  N  -126.265  -168.961  120.947  -2.855   1.577  -1.528  H20  XXV  49  
XXV  H21  H21  H  0  1  N  N  N  -124.838  -169.748  120.839  -3.421   0.286  -2.442  H21  XXV  50  
XXV  H22  H22  H  0  1  N  N  N  -125.015  -174.277  110.493   4.151   4.703  -0.091  H22  XXV  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
XXV  N26  C25  SING  Y  N   1  
XXV  N26  C22  SING  Y  N   2  
XXV  C25  C24  DOUB  Y  N   3  
XXV  N21  C22  DOUB  Y  N   4  
XXV  N21  C20  SING  Y  N   5  
XXV  C22  C23  SING  Y  N   6  
XXV  C24  C23  SING  Y  N   7  
XXV  C20  C19  DOUB  Y  N   8  
XXV  C23  C18  DOUB  Y  N   9  
XXV  C11  C10  SING  N  N  10  
XXV  C19  C18  SING  Y  N  11  
XXV  C18  C17  SING  N  N  12  
XXV  C12  C10  SING  N  N  13  
XXV  C12  O13  SING  N  N  14  
XXV  C10  N09  SING  N  N  15  
XXV  N16  C17  DOUB  Y  N  16  
XXV  N16  C08  SING  Y  N  17  
XXV  C17  N27  SING  Y  N  18  
XXV  O13  C14  SING  N  N  19  
XXV  N09  C08  SING  N  N  20  
XXV  N09  C15  SING  N  N  21  
XXV  C08  C07  DOUB  Y  N  22  
XXV  N27  C06  DOUB  Y  N  23  
XXV  C14  C15  SING  N  N  24  
XXV  C07  C06  SING  Y  N  25  
XXV  C06  C03  SING  N  N  26  
XXV  O29  S02  DOUB  N  N  27  
XXV  O28  S02  DOUB  N  N  28  
XXV  S02  C03  SING  N  N  29  
XXV  S02  N01  SING  N  N  30  
XXV  C03  C04  SING  N  N  31  
XXV  C03  C05  SING  N  N  32  
XXV  C04  C05  SING  N  N  33  
XXV  C10  H1   SING  N  N  34  
XXV  C15  H2   SING  N  N  35  
XXV  C15  H3   SING  N  N  36  
XXV  C20  H4   SING  N  N  37  
XXV  C24  H5   SING  N  N  38  
XXV  C04  H6   SING  N  N  39  
XXV  C04  H7   SING  N  N  40  
XXV  C05  H8   SING  N  N  41  
XXV  C05  H9   SING  N  N  42  
XXV  C07  H10  SING  N  N  43  
XXV  C11  H11  SING  N  N  44  
XXV  C11  H12  SING  N  N  45  
XXV  C11  H13  SING  N  N  46  
XXV  C12  H14  SING  N  N  47  
XXV  C12  H15  SING  N  N  48  
XXV  C14  H16  SING  N  N  49  
XXV  C14  H17  SING  N  N  50  
XXV  C19  H18  SING  N  N  51  
XXV  C25  H19  SING  N  N  52  
XXV  N01  H20  SING  N  N  53  
XXV  N01  H21  SING  N  N  54  
XXV  N26  H22  SING  N  N  55  
#   #
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
XXV  SMILES            ACDLabs               12.01  "C1(N(CCOC1)c5cc(C2(CC2)S(N)(=O)=O)nc(c4ccnc3c4ccn3)n5)C"  
XXV  InChI             InChI                 1.03   "InChI=1S/C19H22N6O3S/c1-12-11-28-9-8-25(12)16-10-15(19(4-5-19)29(20,26)27)23-18(24-16)14-3-7-22-17-13(14)2-6-21-17/h2-3,6-7,10,12H,4-5,8-9,11H2,1H3,(H,21,22)(H2,20,26,27)/t12-/m1/s1"  
XXV  InChIKey          InChI                 1.03   XKCQCSLVYCUDFM-GFCCVEGCSA-N  
XXV  SMILES_CANONICAL  CACTVS                3.385  "C[C@@H]1COCCN1c2cc(nc(n2)c3ccnc4[nH]ccc34)C5(CC5)[S](N)(=O)=O"  
XXV  SMILES            CACTVS                3.385  "C[CH]1COCCN1c2cc(nc(n2)c3ccnc4[nH]ccc34)C5(CC5)[S](N)(=O)=O"  
XXV  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@@H]1COCCN1c2cc(nc(n2)c3ccnc4c3cc[nH]4)C5(CC5)S(=O)(=O)N"  
XXV  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1COCCN1c2cc(nc(n2)c3ccnc4c3cc[nH]4)C5(CC5)S(=O)(=O)N"  
#   #
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
XXV  "SYSTEMATIC NAME"  ACDLabs               12.01  "1-{6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl}cyclopropane-1-sulfonamide"  
XXV  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "1-[6-[(3~{R})-3-methylmorpholin-4-yl]-2-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropane-1-sulfonamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
XXV  "Create component"  2021-01-18  RCSB  
XXV  "Initial release"   2021-07-14  RCSB  
##
