data_7XN
#

_chem_comp.id                                   7XN
_chem_comp.name                                 "5-(3,6-dihydro-2~{H}-pyran-4-yl)-2-methoxy-~{N}-[5-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]pyridin-3-yl]pyridine-3-sulfonamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C26 H33 N5 O4 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-09-09
_chem_comp.pdbx_modified_date                   2021-09-24
_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                       511.636
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    7XN
_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       7POS
_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
7XN  C10  C1   C  0  1  Y  N  N   -8.857  -29.751  24.465   4.420  -0.320   0.992  C10  7XN   1  
7XN  C13  C2   C  0  1  Y  N  N   -9.739  -30.552  22.383   3.127   1.521   0.187  C13  7XN   2  
7XN  C20  C3   C  0  1  Y  N  N  -10.411  -34.760  22.165   1.173   0.391  -2.774  C20  7XN   3  
7XN  C26  C4   C  0  1  Y  N  N   -8.190  -33.911  22.104  -0.552   0.482  -1.111  C26  7XN   4  
7XN  C28  C5   C  0  1  N  N  N   -6.464  -35.078  23.432  -2.074  -1.438  -0.924  C28  7XN   5  
7XN  C01  C6   C  0  1  N  N  N  -13.354  -30.706  22.645   1.368   2.870   3.098  C01  7XN   6  
7XN  O05  O1   O  0  1  N  N  N  -12.076  -30.460  22.025   1.750   2.678   1.734  O05  7XN   7  
7XN  C06  C7   C  0  1  Y  N  N  -11.027  -30.218  22.840   2.638   1.685   1.477  C06  7XN   8  
7XN  N07  N1   N  0  1  Y  N  N  -11.215  -29.680  24.037   3.021   0.883   2.457  N07  7XN   9  
7XN  C08  C8   C  0  1  Y  N  N  -10.159  -29.453  24.827   3.884  -0.092   2.259  C08  7XN  10  
7XN  C11  C9   C  0  1  Y  N  N   -8.654  -30.311  23.211   4.031   0.508  -0.069  C11  7XN  11  
7XN  S14  S1   S  0  1  N  N  N   -9.423  -31.270  20.785   2.606   2.598  -1.107  S14  7XN  12  
7XN  O15  O2   O  0  1  N  N  N   -8.006  -31.349  20.621   2.727   3.920  -0.602  O15  7XN  13  
7XN  O16  O3   O  0  1  N  N  N  -10.220  -30.575  19.827   3.262   2.153  -2.287  O16  7XN  14  
7XN  N17  N2   N  0  1  N  N  N   -9.968  -32.802  20.803   0.989   2.333  -1.343  N17  7XN  15  
7XN  C19  C10  C  0  1  Y  N  N   -9.511  -33.816  21.687   0.538   1.072  -1.742  C19  7XN  16  
7XN  N22  N3   N  0  1  Y  N  N  -10.073  -35.748  22.997   0.757  -0.799  -3.158  N22  7XN  17  
7XN  C23  C11  C  0  1  Y  N  N   -8.796  -35.820  23.385  -0.267  -1.398  -2.586  C23  7XN  18  
7XN  C25  C12  C  0  1  Y  N  N   -7.814  -34.925  22.968  -0.957  -0.786  -1.539  C25  7XN  19  
7XN  C29  C13  C  0  1  N  N  N   -5.356  -35.238  23.839  -2.989  -1.973  -0.420  C29  7XN  20  
7XN  C30  C14  C  0  1  N  N  N   -4.000  -35.468  24.372  -4.137  -2.644   0.212  C30  7XN  21  
7XN  N33  N4   N  0  1  N  N  N   -2.907  -34.755  23.721  -5.341  -1.819   0.043  N33  7XN  22  
7XN  C34  C15  C  0  1  N  N  N   -1.617  -35.397  24.006  -6.546  -2.556   0.447  C34  7XN  23  
7XN  C37  C16  C  0  1  N  N  N   -0.477  -34.583  23.422  -7.782  -1.693   0.182  C37  7XN  24  
7XN  N40  N5   N  0  1  N  N  N   -0.651  -34.354  21.966  -7.664  -0.431   0.927  N40  7XN  25  
7XN  C41  C17  C  0  1  N  N  N   -1.991  -33.811  21.662  -6.459   0.306   0.522  C41  7XN  26  
7XN  C44  C18  C  0  1  N  N  N   -3.090  -34.657  22.272  -5.223  -0.557   0.788  C44  7XN  27  
7XN  C47  C19  C  0  1  N  N  N    0.522  -33.569  21.478  -8.868   0.394   0.757  C47  7XN  28  
7XN  C49  C20  C  0  1  N  N  N    0.246  -32.770  20.213  -8.762   1.637   1.643  C49  7XN  29  
7XN  C53  C21  C  0  1  N  N  N    1.771  -34.439  21.354  -8.992   0.820  -0.707  C53  7XN  30  
7XN  C57  C22  C  0  1  N  N  N   -7.712  -29.487  25.372   5.389  -1.414   0.773  C57  7XN  31  
7XN  C58  C23  C  0  1  N  N  N   -6.612  -30.291  25.396   5.048  -2.418  -0.008  C58  7XN  32  
7XN  C60  C24  C  0  1  N  N  N   -5.493  -29.996  26.313   5.962  -3.578  -0.283  C60  7XN  33  
7XN  O63  O4   O  0  1  N  N  N   -5.475  -28.627  26.694   7.299  -3.251   0.101  O63  7XN  34  
7XN  C64  C25  C  0  1  N  N  N   -6.710  -28.227  27.276   7.389  -2.724   1.431  C64  7XN  35  
7XN  C67  C26  C  0  1  N  N  N   -7.821  -28.286  26.272   6.733  -1.339   1.445  C67  7XN  36  
7XN  H1   H1   H  0  1  N  N  N  -11.441  -34.691  21.846   2.017   0.845  -3.271  H1   7XN  37  
7XN  H2   H2   H  0  1  N  N  N   -7.459  -33.197  21.756  -1.064   0.985  -0.304  H2   7XN  38  
7XN  H3   H3   H  0  1  N  N  N  -14.111  -30.886  21.867   2.251   3.105   3.693  H3   7XN  39  
7XN  H4   H4   H  0  1  N  N  N  -13.281  -31.589  23.297   0.656   3.693   3.163  H4   7XN  40  
7XN  H5   H5   H  0  1  N  N  N  -13.645  -29.831  23.244   0.906   1.959   3.477  H5   7XN  41  
7XN  H6   H6   H  0  1  N  N  N  -10.332  -29.014  25.798   4.180  -0.721   3.085  H6   7XN  42  
7XN  H7   H7   H  0  1  N  N  N   -7.655  -30.558  22.882   4.428   0.358  -1.062  H7   7XN  43  
7XN  H8   H8   H  0  1  N  N  N  -10.953  -32.733  20.961   0.354   3.054  -1.205  H8   7XN  44  
7XN  H9   H9   H  0  1  N  N  N   -8.510  -36.615  24.058  -0.576  -2.374  -2.931  H9   7XN  45  
7XN  H10  H10  H  0  1  N  N  N   -3.789  -36.545  24.292  -4.294  -3.615  -0.257  H10  7XN  46  
7XN  H11  H11  H  0  1  N  N  N   -4.005  -35.173  25.432  -3.938  -2.782   1.275  H11  7XN  47  
7XN  H13  H13  H  0  1  N  N  N   -1.608  -36.403  23.562  -6.617  -3.480  -0.127  H13  7XN  48  
7XN  H14  H14  H  0  1  N  N  N   -1.485  -35.476  25.095  -6.488  -2.792   1.510  H14  7XN  49  
7XN  H15  H15  H  0  1  N  N  N    0.467  -35.123  23.587  -7.854  -1.480  -0.885  H15  7XN  50  
7XN  H16  H16  H  0  1  N  N  N   -0.437  -33.610  23.933  -8.675  -2.226   0.508  H16  7XN  51  
7XN  H18  H18  H  0  1  N  N  N   -2.062  -32.790  22.065  -6.516   0.541  -0.541  H18  7XN  52  
7XN  H19  H19  H  0  1  N  N  N   -2.126  -33.784  20.571  -6.388   1.229   1.096  H19  7XN  53  
7XN  H20  H20  H  0  1  N  N  N   -4.065  -34.194  22.059  -5.151  -0.770   1.854  H20  7XN  54  
7XN  H21  H21  H  0  1  N  N  N   -3.059  -35.665  21.833  -4.330  -0.024   0.461  H21  7XN  55  
7XN  H22  H22  H  0  1  N  N  N    0.746  -32.829  22.261  -9.747  -0.183   1.044  H22  7XN  56  
7XN  H23  H23  H  0  1  N  N  N   -0.660  -32.162  20.353  -7.883   2.214   1.357  H23  7XN  57  
7XN  H24  H24  H  0  1  N  N  N    1.101  -32.110  20.002  -9.655   2.249   1.518  H24  7XN  58  
7XN  H25  H25  H  0  1  N  N  N    0.098  -33.460  19.369  -8.674   1.334   2.686  H25  7XN  59  
7XN  H26  H26  H  0  1  N  N  N    1.926  -34.994  22.291  -8.113   1.397  -0.993  H26  7XN  60  
7XN  H27  H27  H  0  1  N  N  N    1.642  -35.149  20.524  -9.067  -0.066  -1.338  H27  7XN  61  
7XN  H28  H28  H  0  1  N  N  N    2.645  -33.800  21.157  -9.885   1.432  -0.832  H28  7XN  62  
7XN  H29  H29  H  0  1  N  N  N   -6.558  -31.148  24.741   4.071  -2.407  -0.470  H29  7XN  63  
7XN  H30  H30  H  0  1  N  N  N   -5.598  -30.616  27.215   5.625  -4.446   0.284  H30  7XN  64  
7XN  H31  H31  H  0  1  N  N  N   -4.546  -30.239  25.810   5.939  -3.812  -1.347  H31  7XN  65  
7XN  H32  H32  H  0  1  N  N  N   -6.615  -27.196  27.648   6.871  -3.387   2.123  H32  7XN  66  
7XN  H33  H33  H  0  1  N  N  N   -6.947  -28.899  28.114   8.436  -2.638   1.721  H33  7XN  67  
7XN  H34  H34  H  0  1  N  N  N   -7.789  -27.376  25.654   7.365  -0.628   0.914  H34  7XN  68  
7XN  H35  H35  H  0  1  N  N  N   -8.781  -28.331  26.808   6.604  -1.011   2.477  H35  7XN  69  
#   #
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
7XN  O16  S14  DOUB  N  N   1  
7XN  C49  C47  SING  N  N   2  
7XN  O15  S14  DOUB  N  N   3  
7XN  S14  N17  SING  N  N   4  
7XN  S14  C13  SING  N  N   5  
7XN  N17  C19  SING  N  N   6  
7XN  C53  C47  SING  N  N   7  
7XN  C47  N40  SING  N  N   8  
7XN  C41  N40  SING  N  N   9  
7XN  C41  C44  SING  N  N  10  
7XN  C19  C26  DOUB  Y  N  11  
7XN  C19  C20  SING  Y  N  12  
7XN  N40  C37  SING  N  N  13  
7XN  O05  C01  SING  N  N  14  
7XN  O05  C06  SING  N  N  15  
7XN  C26  C25  SING  Y  N  16  
7XN  C20  N22  DOUB  Y  N  17  
7XN  C44  N33  SING  N  N  18  
7XN  C13  C06  DOUB  Y  N  19  
7XN  C13  C11  SING  Y  N  20  
7XN  C06  N07  SING  Y  N  21  
7XN  C25  C23  DOUB  Y  N  22  
7XN  C25  C28  SING  N  N  23  
7XN  N22  C23  SING  Y  N  24  
7XN  C11  C10  DOUB  Y  N  25  
7XN  C37  C34  SING  N  N  26  
7XN  C28  C29  TRIP  N  N  27  
7XN  N33  C34  SING  N  N  28  
7XN  N33  C30  SING  N  N  29  
7XN  C29  C30  SING  N  N  30  
7XN  N07  C08  DOUB  Y  N  31  
7XN  C10  C08  SING  Y  N  32  
7XN  C10  C57  SING  N  N  33  
7XN  C57  C58  DOUB  N  N  34  
7XN  C57  C67  SING  N  N  35  
7XN  C58  C60  SING  N  N  36  
7XN  C67  C64  SING  N  N  37  
7XN  C60  O63  SING  N  N  38  
7XN  O63  C64  SING  N  N  39  
7XN  C20  H1   SING  N  N  40  
7XN  C26  H2   SING  N  N  41  
7XN  C01  H3   SING  N  N  42  
7XN  C01  H4   SING  N  N  43  
7XN  C01  H5   SING  N  N  44  
7XN  C08  H6   SING  N  N  45  
7XN  C11  H7   SING  N  N  46  
7XN  N17  H8   SING  N  N  47  
7XN  C23  H9   SING  N  N  48  
7XN  C30  H10  SING  N  N  49  
7XN  C30  H11  SING  N  N  50  
7XN  C34  H13  SING  N  N  51  
7XN  C34  H14  SING  N  N  52  
7XN  C37  H15  SING  N  N  53  
7XN  C37  H16  SING  N  N  54  
7XN  C41  H18  SING  N  N  55  
7XN  C41  H19  SING  N  N  56  
7XN  C44  H20  SING  N  N  57  
7XN  C44  H21  SING  N  N  58  
7XN  C47  H22  SING  N  N  59  
7XN  C49  H23  SING  N  N  60  
7XN  C49  H24  SING  N  N  61  
7XN  C49  H25  SING  N  N  62  
7XN  C53  H26  SING  N  N  63  
7XN  C53  H27  SING  N  N  64  
7XN  C53  H28  SING  N  N  65  
7XN  C58  H29  SING  N  N  66  
7XN  C60  H30  SING  N  N  67  
7XN  C60  H31  SING  N  N  68  
7XN  C64  H32  SING  N  N  69  
7XN  C64  H33  SING  N  N  70  
7XN  C67  H34  SING  N  N  71  
7XN  C67  H35  SING  N  N  72  
#   #
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
7XN  InChI             InChI                 1.03   "InChI=1S/C26H33N5O4S/c1-20(2)31-11-9-30(10-12-31)8-4-5-21-15-24(19-27-17-21)29-36(32,33)25-16-23(18-28-26(25)34-3)22-6-13-35-14-7-22/h6,15-20,29H,7-14H2,1-3H3"  
7XN  InChIKey          InChI                 1.03   WSRDHUWKQAFXNI-UHFFFAOYSA-N  
7XN  SMILES_CANONICAL  CACTVS                3.385  "COc1ncc(cc1[S](=O)(=O)Nc2cncc(c2)C#CCN3CCN(CC3)C(C)C)C4=CCOCC4"  
7XN  SMILES            CACTVS                3.385  "COc1ncc(cc1[S](=O)(=O)Nc2cncc(c2)C#CCN3CCN(CC3)C(C)C)C4=CCOCC4"  
7XN  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)N1CCN(CC1)CC#Cc2cc(cnc2)NS(=O)(=O)c3cc(cnc3OC)C4=CCOCC4"  
7XN  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)N1CCN(CC1)CC#Cc2cc(cnc2)NS(=O)(=O)c3cc(cnc3OC)C4=CCOCC4"  
#
_pdbx_chem_comp_identifier.comp_id          7XN
_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-(3,6-dihydro-2~{H}-pyran-4-yl)-2-methoxy-~{N}-[5-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]pyridin-3-yl]pyridine-3-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
7XN  "Create component"  2021-09-09  PDBE  
7XN  "Initial release"   2021-09-29  RCSB  
##
