data_QH1
#

_chem_comp.id                                   QH1
_chem_comp.name                                 "N-(3-{5-[(1-acetylpiperidin-4-yl)(methyl)amino]-3-(pyrimidin-5-yl)-1H-pyrrolo[3,2-b]pyridin-1-yl}-2,4-difluorophenyl)propane-1-sulfonamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C28 H31 F2 N7 O3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-10-31
_chem_comp.pdbx_modified_date                   2021-03-15
_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                       583.653
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QH1
_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       6UUO
_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
QH1  C11  C1   C  0  1  Y  N  N  -0.267   2.333  20.677    2.228  -0.026  -0.860  C11  QH1   1  
QH1  C13  C2   C  0  1  Y  N  N   2.030   2.141  19.593    1.288   2.180  -0.335  C13  QH1   2  
QH1  C14  C3   C  0  1  Y  N  N   3.357   2.542  19.761    0.066   2.716  -0.089  C14  QH1   3  
QH1  C15  C4   C  0  1  Y  N  N   3.366   3.353  21.002   -0.907   1.617  -0.180  C15  QH1   4  
QH1  C01  C5   C  0  1  N  N  N  -4.074   3.397  16.463    9.102   0.460   0.353  C01  QH1   5  
QH1  C02  C6   C  0  1  N  N  N  -5.302   3.901  17.235    8.492  -0.934   0.504  C02  QH1   6  
QH1  C03  C7   C  0  1  N  N  N  -5.031   4.917  18.338    6.971  -0.815   0.621  C03  QH1   7  
QH1  C08  C8   C  0  1  Y  N  N  -2.707   3.057  20.822    3.944  -1.539  -0.122  C08  QH1   8  
QH1  C09  C9   C  0  1  Y  N  N  -1.307   3.287  20.775    2.894  -0.676   0.169  C09  QH1   9  
QH1  C16  C10  C  0  1  Y  N  N   2.016   3.381  21.505   -0.161   0.467  -0.484  C16  QH1  10  
QH1  C17  C11  C  0  1  Y  N  N   1.805   4.113  22.698   -0.824  -0.750  -0.634  C17  QH1  11  
QH1  C18  C12  C  0  1  Y  N  N   2.876   4.763  23.328   -2.195  -0.775  -0.476  C18  QH1  12  
QH1  C19  C13  C  0  1  Y  N  N   4.217   4.712  22.794   -2.875   0.405  -0.173  C19  QH1  13  
QH1  C22  C14  C  0  1  N  N  N   5.513   5.293  24.905   -5.013   1.630   0.051  C22  QH1  14  
QH1  C23  C15  C  0  1  N  N  N   6.507   6.225  22.801   -4.957  -0.907   0.088  C23  QH1  15  
QH1  C24  C16  C  0  1  N  N  N   7.241   7.242  23.686   -5.801  -0.927   1.365  C24  QH1  16  
QH1  C25  C17  C  0  1  N  N  N   8.568   7.574  23.634   -6.504  -2.282   1.486  C25  QH1  17  
QH1  C27  C18  C  0  1  N  N  N   8.970   5.833  22.064   -6.569  -2.448  -1.036  C27  QH1  18  
QH1  C28  C19  C  0  1  N  N  N   7.656   5.466  22.117   -5.866  -1.090  -1.130  C28  QH1  19  
QH1  C29  C20  C  0  1  N  N  N  11.016   7.052  23.014   -8.578  -2.833   0.308  C29  QH1  20  
QH1  C30  C21  C  0  1  N  N  N  11.654   8.114  23.918   -9.278  -2.915   1.640  C30  QH1  21  
QH1  C32  C22  C  0  1  Y  N  N   4.495   2.202  18.858   -0.230   4.137   0.213  C32  QH1  22  
QH1  C33  C23  C  0  1  Y  N  N   5.857   2.125  19.244    0.482   4.826   1.198  C33  QH1  23  
QH1  C35  C24  C  0  1  Y  N  N   6.607   1.553  17.129   -0.767   6.703   0.759  C35  QH1  24  
QH1  C37  C25  C  0  1  Y  N  N   4.344   1.902  17.482   -1.227   4.826  -0.484  C37  QH1  25  
QH1  C38  C26  C  0  1  Y  N  N  -0.781   1.023  20.589    2.614  -0.240  -2.180  C38  QH1  26  
QH1  C40  C27  C  0  1  Y  N  N  -2.138   0.687  20.616    3.658  -1.100  -2.465  C40  QH1  27  
QH1  C41  C28  C  0  1  Y  N  N  -3.079   1.704  20.735    4.323  -1.749  -1.440  C41  QH1  28  
QH1  F10  F1   F  0  1  N  N  N  -0.916   4.585  20.862    2.523  -0.470   1.452  F10  QH1  29  
QH1  F39  F2   F  0  1  N  N  N   0.096   0.001  20.476    1.967   0.392  -3.183  F39  QH1  30  
QH1  N07  N1   N  0  1  N  N  N  -3.700   4.080  20.939    4.618  -2.197   0.914  N07  QH1  31  
QH1  N12  N2   N  0  1  Y  N  N   1.169   2.610  20.621    1.165   0.842  -0.572  N12  QH1  32  
QH1  N20  N3   N  0  1  Y  N  N   4.416   3.997  21.631   -2.228   1.548  -0.036  N20  QH1  33  
QH1  N21  N4   N  0  1  N  N  N   5.368   5.389  23.440   -4.257   0.376  -0.014  N21  QH1  34  
QH1  N26  N5   N  0  1  N  N  N   9.566   6.824  22.905   -7.266  -2.532   0.255  N26  QH1  35  
QH1  N34  N6   N  0  1  Y  N  N   6.900   1.816  18.432    0.185   6.092   1.436  N34  QH1  36  
QH1  N36  N7   N  0  1  Y  N  N   5.344   1.586  16.621   -1.455   6.094  -0.186  N36  QH1  37  
QH1  O05  O1   O  0  1  N  N  N  -6.059   5.421  20.884    6.395  -3.211  -0.402  O05  QH1  38  
QH1  O06  O2   O  0  1  N  N  N  -6.133   3.015  20.030    6.597  -3.033   2.057  O06  QH1  39  
QH1  O31  O3   O  0  1  N  N  N  11.783   6.364  22.354   -9.196  -3.037  -0.715  O31  QH1  40  
QH1  S04  S1   S  0  1  N  N  N  -5.154   4.326  20.072    6.247  -2.469   0.800  S04  QH1  41  
QH1  H1   H1   H  0  1  N  N  N   1.692   1.535  18.765    2.218   2.730  -0.347  H1   QH1  42  
QH1  H2   H2   H  0  1  N  N  N  -4.393   2.673  15.698   10.186   0.376   0.270  H2   QH1  43  
QH1  H3   H3   H  0  1  N  N  N  -3.572   4.247  15.977    8.705   0.935  -0.544  H3   QH1  44  
QH1  H4   H4   H  0  1  N  N  N  -3.377   2.910  17.161    8.851   1.064   1.225  H4   QH1  45  
QH1  H5   H5   H  0  1  N  N  N  -5.987   4.366  16.510    8.743  -1.538  -0.368  H5   QH1  46  
QH1  H6   H6   H  0  1  N  N  N  -5.791   3.029  17.694    8.889  -1.409   1.402  H6   QH1  47  
QH1  H7   H7   H  0  1  N  N  N  -4.011   5.301  18.191    6.719  -0.212   1.493  H7   QH1  48  
QH1  H8   H8   H  0  1  N  N  N  -5.753   5.738  18.216    6.574  -0.341  -0.277  H8   QH1  49  
QH1  H9   H9   H  0  1  N  N  N   0.815   4.171  23.125   -0.278  -1.652  -0.868  H9   QH1  50  
QH1  H10  H10  H  0  1  N  N  N   2.693   5.317  24.237   -2.738  -1.703  -0.586  H10  QH1  51  
QH1  H11  H11  H  0  1  N  N  N   6.410   5.845  25.222   -5.317   1.923  -0.954  H11  QH1  52  
QH1  H12  H12  H  0  1  N  N  N   4.626   5.726  25.390   -5.897   1.489   0.672  H12  QH1  53  
QH1  H13  H13  H  0  1  N  N  N   5.611   4.237  25.195   -4.386   2.410   0.483  H13  QH1  54  
QH1  H14  H14  H  0  1  N  N  N   6.028   6.815  22.006   -4.228  -1.716   0.122  H14  QH1  55  
QH1  H15  H15  H  0  1  N  N  N   6.706   8.190  23.531   -5.156  -0.772   2.230  H15  QH1  56  
QH1  H16  H16  H  0  1  N  N  N   8.912   7.588  24.679   -5.761  -3.068   1.622  H16  QH1  57  
QH1  H17  H17  H  0  1  N  N  N   9.543   4.911  22.241   -7.291  -2.542  -1.848  H17  QH1  58  
QH1  H18  H18  H  0  1  N  N  N   9.140   6.178  21.033   -5.832  -3.247  -1.106  H18  QH1  59  
QH1  H19  H19  H  0  1  N  N  N   7.346   5.372  21.066   -6.611  -0.295  -1.151  H19  QH1  60  
QH1  H20  H20  H  0  1  N  N  N   7.659   4.472  22.589   -5.267  -1.053  -2.039  H20  QH1  61  
QH1  H21  H21  H  0  1  N  N  N  12.748   8.075  23.814   -9.208  -1.954   2.148  H21  QH1  62  
QH1  H22  H22  H  0  1  N  N  N  11.293   9.111  23.624  -10.327  -3.168   1.485  H22  QH1  63  
QH1  H23  H23  H  0  1  N  N  N  11.378   7.918  24.965   -8.807  -3.685   2.252  H23  QH1  64  
QH1  H24  H24  H  0  1  N  N  N   6.086   2.331  20.279    1.263   4.331   1.757  H24  QH1  65  
QH1  H25  H25  H  0  1  N  N  N   7.420   1.305  16.462   -0.983   7.738   0.979  H25  QH1  66  
QH1  H26  H26  H  0  1  N  N  N   3.341   1.927  17.082   -1.801   4.332  -1.253  H26  QH1  67  
QH1  H27  H27  H  0  1  N  N  N  -2.450  -0.345  20.546    3.956  -1.265  -3.490  H27  QH1  68  
QH1  H28  H28  H  0  1  N  N  N  -4.128   1.447  20.761    5.139  -2.420  -1.666  H28  QH1  69  
QH1  H29  H29  H  0  1  N  N  N  -3.190   4.928  20.799    4.130  -2.493   1.699  H29  QH1  70  
QH1  H30  H30  H  0  1  N  N  N   7.077   6.892  24.716   -6.546  -0.132   1.320  H30  QH1  71  
QH1  H31  H31  H  0  1  N  N  N   8.603   8.593  23.222   -7.181  -2.268   2.340  H31  QH1  72  
#   #
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
QH1  C01  C02  SING  N  N   1  
QH1  N36  C35  DOUB  Y  N   2  
QH1  N36  C37  SING  Y  N   3  
QH1  C35  N34  SING  Y  N   4  
QH1  C02  C03  SING  N  N   5  
QH1  C37  C32  DOUB  Y  N   6  
QH1  C03  S04  SING  N  N   7  
QH1  N34  C33  DOUB  Y  N   8  
QH1  C32  C33  SING  Y  N   9  
QH1  C32  C14  SING  N  N  10  
QH1  C13  C14  DOUB  Y  N  11  
QH1  C13  N12  SING  Y  N  12  
QH1  C14  C15  SING  Y  N  13  
QH1  O06  S04  DOUB  N  N  14  
QH1  S04  O05  DOUB  N  N  15  
QH1  S04  N07  SING  N  N  16  
QH1  F39  C38  SING  N  N  17  
QH1  C38  C40  DOUB  Y  N  18  
QH1  C38  C11  SING  Y  N  19  
QH1  C40  C41  SING  Y  N  20  
QH1  N12  C11  SING  N  N  21  
QH1  N12  C16  SING  Y  N  22  
QH1  C11  C09  DOUB  Y  N  23  
QH1  C41  C08  DOUB  Y  N  24  
QH1  C09  C08  SING  Y  N  25  
QH1  C09  F10  SING  N  N  26  
QH1  C08  N07  SING  N  N  27  
QH1  C15  C16  DOUB  Y  N  28  
QH1  C15  N20  SING  Y  N  29  
QH1  C16  C17  SING  Y  N  30  
QH1  N20  C19  DOUB  Y  N  31  
QH1  C27  C28  SING  N  N  32  
QH1  C27  N26  SING  N  N  33  
QH1  C28  C23  SING  N  N  34  
QH1  O31  C29  DOUB  N  N  35  
QH1  C17  C18  DOUB  Y  N  36  
QH1  C19  C18  SING  Y  N  37  
QH1  C19  N21  SING  N  N  38  
QH1  C23  N21  SING  N  N  39  
QH1  C23  C24  SING  N  N  40  
QH1  N26  C29  SING  N  N  41  
QH1  N26  C25  SING  N  N  42  
QH1  C29  C30  SING  N  N  43  
QH1  N21  C22  SING  N  N  44  
QH1  C25  C24  SING  N  N  45  
QH1  C13  H1   SING  N  N  46  
QH1  C01  H2   SING  N  N  47  
QH1  C01  H3   SING  N  N  48  
QH1  C01  H4   SING  N  N  49  
QH1  C02  H5   SING  N  N  50  
QH1  C02  H6   SING  N  N  51  
QH1  C03  H7   SING  N  N  52  
QH1  C03  H8   SING  N  N  53  
QH1  C17  H9   SING  N  N  54  
QH1  C18  H10  SING  N  N  55  
QH1  C22  H11  SING  N  N  56  
QH1  C22  H12  SING  N  N  57  
QH1  C22  H13  SING  N  N  58  
QH1  C23  H14  SING  N  N  59  
QH1  C24  H15  SING  N  N  60  
QH1  C25  H16  SING  N  N  61  
QH1  C27  H17  SING  N  N  62  
QH1  C27  H18  SING  N  N  63  
QH1  C28  H19  SING  N  N  64  
QH1  C28  H20  SING  N  N  65  
QH1  C30  H21  SING  N  N  66  
QH1  C30  H22  SING  N  N  67  
QH1  C30  H23  SING  N  N  68  
QH1  C33  H24  SING  N  N  69  
QH1  C35  H25  SING  N  N  70  
QH1  C37  H26  SING  N  N  71  
QH1  C40  H27  SING  N  N  72  
QH1  C41  H28  SING  N  N  73  
QH1  N07  H29  SING  N  N  74  
QH1  C24  H30  SING  N  N  75  
QH1  C25  H31  SING  N  N  76  
#   #
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
QH1  SMILES            ACDLabs               12.01  "O=C(C)N1CCC(CC1)N(C)c1ccc2n(cc(c3cncnc3)c2n1)c1c(F)ccc(NS(=O)(=O)CCC)c1F"  
QH1  InChI             InChI                 1.03   "InChI=1S/C28H31F2N7O3S/c1-4-13-41(39,40)34-23-6-5-22(29)28(26(23)30)37-16-21(19-14-31-17-32-15-19)27-24(37)7-8-25(33-27)35(3)20-9-11-36(12-10-20)18(2)38/h5-8,14-17,20,34H,4,9-13H2,1-3H3"  
QH1  InChIKey          InChI                 1.03   VAUBUHYXHFOSFJ-UHFFFAOYSA-N  
QH1  SMILES_CANONICAL  CACTVS                3.385  "CCC[S](=O)(=O)Nc1ccc(F)c(n2cc(c3cncnc3)c4nc(ccc24)N(C)C5CCN(CC5)C(C)=O)c1F"  
QH1  SMILES            CACTVS                3.385  "CCC[S](=O)(=O)Nc1ccc(F)c(n2cc(c3cncnc3)c4nc(ccc24)N(C)C5CCN(CC5)C(C)=O)c1F"  
QH1  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCCS(=O)(=O)Nc1ccc(c(c1F)n2cc(c3c2ccc(n3)N(C)C4CCN(CC4)C(=O)C)c5cncnc5)F"  
QH1  SMILES            "OpenEye OEToolkits"  2.0.7  "CCCS(=O)(=O)Nc1ccc(c(c1F)n2cc(c3c2ccc(n3)N(C)C4CCN(CC4)C(=O)C)c5cncnc5)F"  
#   #
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
QH1  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-(3-{5-[(1-acetylpiperidin-4-yl)(methyl)amino]-3-(pyrimidin-5-yl)-1H-pyrrolo[3,2-b]pyridin-1-yl}-2,4-difluorophenyl)propane-1-sulfonamide"  
QH1  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-[3-[5-[(1-ethanoylpiperidin-4-yl)-methyl-amino]-3-pyrimidin-5-yl-pyrrolo[3,2-b]pyridin-1-yl]-2,4-bis(fluoranyl)phenyl]propane-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
QH1  "Create component"      2019-10-31  RCSB  
QH1  "Initial release"       2020-06-03  RCSB  
QH1  "Modify aromatic_flag"  2021-03-15  RCSB  
##
