data_QS0
# 
_chem_comp.id                                    QS0 
_chem_comp.name                                  "N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H27 N7 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-11-14 
_chem_comp.pdbx_modified_date                    2024-01-05 
_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                        429.517 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QS0 
_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        8C2Z 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
QS0 C3  C1  C 0 1 N N N N N N -25.360 -30.289 0.774  7.669  -0.623 0.342  C3  QS0 1  
QS0 C1  C2  C 0 1 N N N N N N -25.613 -31.696 -1.233 7.721  1.052  2.091  C1  QS0 2  
QS0 C6  C3  C 0 1 N N N N N N -22.911 -29.187 -0.352 5.782  1.495  -0.048 C6  QS0 3  
QS0 C8  C4  C 0 1 Y N N N N N -22.468 -28.202 1.794  4.065  -0.108 -0.324 C8  QS0 4  
QS0 C9  C5  C 0 1 Y N N N N N -22.397 -28.455 3.164  3.542  -1.363 -0.608 C9  QS0 5  
QS0 C10 C6  C 0 1 Y N N N N N -21.483 -27.780 3.950  2.175  -1.572 -0.544 C10 QS0 6  
QS0 C12 C7  C 0 1 Y N N N N N -20.695 -26.593 2.029  1.853  0.728  0.088  C12 QS0 7  
QS0 C17 C8  C 0 1 Y N N N N N -17.146 -23.869 4.682  -1.241 2.557  -0.812 C17 QS0 8  
QS0 C18 C9  C 0 1 Y N N N N N -16.545 -23.887 3.441  -2.603 2.401  -0.640 C18 QS0 9  
QS0 C19 C10 C 0 1 Y N N N N N -17.156 -24.667 2.474  -3.090 1.137  -0.286 C19 QS0 10 
QS0 O31 O1  O 0 1 N N N N N N -21.286 -28.012 5.280  1.661  -2.800 -0.821 O31 QS0 11 
QS0 C30 C11 C 0 1 N N N N N N -17.012 -25.444 -2.467 -8.018 1.977  0.002  C30 QS0 12 
QS0 C11 C12 C 0 1 Y N N N N N -20.623 -26.846 3.394  1.327  -0.524 -0.194 C11 QS0 13 
QS0 C13 C13 C 0 1 Y N N N N N -21.608 -27.265 1.241  3.218  0.936  0.024  C13 QS0 14 
QS0 C15 C14 C 0 1 Y N N N N N -18.765 -25.282 3.964  -0.929 0.329  -0.299 C15 QS0 15 
QS0 C21 C15 C 0 1 Y N N N N N -16.666 -24.737 1.094  -4.540 0.919  -0.090 C21 QS0 16 
QS0 C22 C16 C 0 1 Y N N N N N -17.338 -25.210 0.009  -5.526 1.847  -0.217 C22 QS0 17 
QS0 C24 C17 C 0 1 Y N N N N N -15.389 -24.489 -0.792 -6.574 -0.059 0.344  C24 QS0 18 
QS0 C25 C18 C 0 1 Y N N N N N -15.387 -24.262 0.590  -5.196 -0.343 0.274  C25 QS0 19 
QS0 C26 C19 C 0 1 Y N N N N N -14.270 -23.658 1.156  -4.764 -1.642 0.542  C26 QS0 20 
QS0 C27 C20 C 0 1 Y N N N N N -13.230 -23.319 0.311  -5.694 -2.591 0.862  C27 QS0 21 
QS0 C29 C21 C 0 1 Y N N N N N -14.300 -24.114 -1.553 -7.445 -1.088 0.678  C29 QS0 22 
QS0 C32 C22 C 0 1 N N N N N N -21.891 -29.168 5.842  2.590  -3.829 -1.172 C32 QS0 23 
QS0 C4  C23 C 0 1 N N N N N N -24.139 -29.948 1.610  6.161  -0.833 0.495  C4  QS0 24 
QS0 C7  C24 C 0 1 N N N N N N -23.508 -30.495 -0.813 7.290  1.705  -0.201 C7  QS0 25 
QS0 N14 N1  N 0 1 N N N N N N -19.770 -26.155 4.242  -0.059 -0.734 -0.129 N14 QS0 26 
QS0 N16 N2  N 0 1 Y N N N N N -18.258 -24.557 4.974  -0.442 1.514  -0.640 N16 QS0 27 
QS0 N2  N3  N 0 1 N N N N N N -24.989 -30.473 -0.660 8.004  0.768  0.677  N2  QS0 28 
QS0 N20 N4  N 0 1 Y N N N N N -18.268 -25.370 2.721  -2.228 0.134  -0.129 N20 QS0 29 
QS0 N23 N5  N 0 1 Y N N N N N -16.593 -25.070 -1.125 -6.733 1.275  0.041  N23 QS0 30 
QS0 N28 N6  N 0 1 Y N N N N N -13.227 -23.533 -1.010 -6.982 -2.297 0.921  N28 QS0 31 
QS0 N5  N7  N 0 1 N N N N N N -23.368 -28.865 1.000  5.447  0.104  -0.383 N5  QS0 32 
QS0 H1  H1  H 0 1 N N N N N N -26.092 -29.471 0.855  8.200  -1.297 1.015  H1  QS0 33 
QS0 H2  H2  H 0 1 N N N N N N -25.807 -31.220 1.153  7.963  -0.830 -0.687 H2  QS0 34 
QS0 H3  H3  H 0 1 N N N N N N -26.704 -31.647 -1.103 6.651  0.956  2.273  H3  QS0 35 
QS0 H4  H4  H 0 1 N N N N N N -25.374 -31.762 -2.305 8.262  0.344  2.719  H4  QS0 36 
QS0 H5  H5  H 0 1 N N N N N N -25.222 -32.584 -0.715 8.040  2.066  2.328  H5  QS0 37 
QS0 H6  H6  H 0 1 N N N N N N -21.814 -29.269 -0.354 5.489  1.702  0.981  H6  QS0 38 
QS0 H7  H7  H 0 1 N N N N N N -23.220 -28.386 -1.039 5.250  2.169  -0.720 H7  QS0 39 
QS0 H8  H8  H 0 1 N N N N N N -23.059 -29.181 3.612  4.201  -2.174 -0.879 H8  QS0 40 
QS0 H9  H9  H 0 1 N N N N N N -20.033 -25.866 1.582  1.195  1.541  0.359  H9  QS0 41 
QS0 H10 H10 H 0 1 N N N N N N -16.697 -23.269 5.459  -0.832 3.517  -1.090 H10 QS0 42 
QS0 H11 H11 H 0 1 N N N N N N -15.647 -23.324 3.235  -3.276 3.235  -0.775 H11 QS0 43 
QS0 H12 H12 H 0 1 N N N N N N -18.019 -25.885 -2.428 -8.237 2.390  0.987  H12 QS0 44 
QS0 H13 H13 H 0 1 N N N N N N -17.028 -24.550 -3.108 -7.968 2.786  -0.728 H13 QS0 45 
QS0 H14 H14 H 0 1 N N N N N N -16.305 -26.179 -2.880 -8.805 1.279  -0.283 H14 QS0 46 
QS0 H15 H15 H 0 1 N N N N N N -21.653 -27.059 0.182  3.626  1.911  0.244  H15 QS0 47 
QS0 H16 H16 H 0 1 N N N N N N -18.329 -25.639 0.042  -5.374 2.883  -0.482 H16 QS0 48 
QS0 H17 H17 H 0 1 N N N N N N -14.217 -23.461 2.217  -3.714 -1.893 0.496  H17 QS0 49 
QS0 H18 H18 H 0 1 N N N N N N -12.360 -22.849 0.747  -5.371 -3.600 1.071  H18 QS0 50 
QS0 H19 H19 H 0 1 N N N N N N -14.316 -24.296 -2.618 -8.506 -0.896 0.738  H19 QS0 51 
QS0 H20 H20 H 0 1 N N N N N N -21.648 -29.226 6.913  2.049  -4.755 -1.368 H20 QS0 52 
QS0 H21 H21 H 0 1 N N N N N N -22.982 -29.109 5.716  3.139  -3.532 -2.066 H21 QS0 53 
QS0 H22 H22 H 0 1 N N N N N N -21.511 -30.065 5.331  3.289  -3.982 -0.350 H22 QS0 54 
QS0 H23 H23 H 0 1 N N N N N N -24.466 -29.635 2.613  5.907  -1.857 0.220  H23 QS0 55 
QS0 H24 H24 H 0 1 N N N N N N -23.501 -30.840 1.694  5.872  -0.653 1.531  H24 QS0 56 
QS0 H25 H25 H 0 1 N N N N N N -23.093 -31.315 -0.209 7.579  1.524  -1.237 H25 QS0 57 
QS0 H26 H26 H 0 1 N N N N N N -23.255 -30.655 -1.872 7.545  2.728  0.075  H26 QS0 58 
QS0 H27 H27 H 0 1 N N N N N N -19.918 -26.327 5.216  -0.407 -1.624 0.035  H27 QS0 59 
# 
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 
QS0 C30 N23 SING N N 1  
QS0 C29 N28 DOUB Y N 2  
QS0 C29 C24 SING Y N 3  
QS0 C1  N2  SING N N 4  
QS0 N23 C24 SING Y N 5  
QS0 N23 C22 SING Y N 6  
QS0 N28 C27 SING Y N 7  
QS0 C7  N2  SING N N 8  
QS0 C7  C6  SING N N 9  
QS0 C24 C25 DOUB Y N 10 
QS0 N2  C3  SING N N 11 
QS0 C6  N5  SING N N 12 
QS0 C22 C21 DOUB Y N 13 
QS0 C27 C26 DOUB Y N 14 
QS0 C25 C21 SING Y N 15 
QS0 C25 C26 SING Y N 16 
QS0 C3  C4  SING N N 17 
QS0 N5  C4  SING N N 18 
QS0 N5  C8  SING N N 19 
QS0 C21 C19 SING N N 20 
QS0 C13 C8  DOUB Y N 21 
QS0 C13 C12 SING Y N 22 
QS0 C8  C9  SING Y N 23 
QS0 C12 C11 DOUB Y N 24 
QS0 C19 N20 DOUB Y N 25 
QS0 C19 C18 SING Y N 26 
QS0 N20 C15 SING Y N 27 
QS0 C9  C10 DOUB Y N 28 
QS0 C11 C10 SING Y N 29 
QS0 C11 N14 SING N N 30 
QS0 C18 C17 DOUB Y N 31 
QS0 C10 O31 SING N N 32 
QS0 C15 N14 SING N N 33 
QS0 C15 N16 DOUB Y N 34 
QS0 C17 N16 SING Y N 35 
QS0 O31 C32 SING N N 36 
QS0 C3  H1  SING N N 37 
QS0 C3  H2  SING N N 38 
QS0 C1  H3  SING N N 39 
QS0 C1  H4  SING N N 40 
QS0 C1  H5  SING N N 41 
QS0 C6  H6  SING N N 42 
QS0 C6  H7  SING N N 43 
QS0 C9  H8  SING N N 44 
QS0 C12 H9  SING N N 45 
QS0 C17 H10 SING N N 46 
QS0 C18 H11 SING N N 47 
QS0 C30 H12 SING N N 48 
QS0 C30 H13 SING N N 49 
QS0 C30 H14 SING N N 50 
QS0 C13 H15 SING N N 51 
QS0 C22 H16 SING N N 52 
QS0 C26 H17 SING N N 53 
QS0 C27 H18 SING N N 54 
QS0 C29 H19 SING N N 55 
QS0 C32 H20 SING N N 56 
QS0 C32 H21 SING N N 57 
QS0 C32 H22 SING N N 58 
QS0 C4  H23 SING N N 59 
QS0 C4  H24 SING N N 60 
QS0 C7  H25 SING N N 61 
QS0 C7  H26 SING N N 62 
QS0 N14 H27 SING N N 63 
# 
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 
QS0 InChI            InChI                1.06  "InChI=1S/C24H27N7O/c1-29-10-12-31(13-11-29)17-4-5-21(23(14-17)32-3)28-24-26-9-7-20(27-24)19-16-30(2)22-15-25-8-6-18(19)22/h4-9,14-16H,10-13H2,1-3H3,(H,26,27,28)" 
QS0 InChIKey         InChI                1.06  ZYVXTMKTGDARKR-UHFFFAOYSA-N                                                                                                                                        
QS0 SMILES_CANONICAL CACTVS               3.385 "COc1cc(ccc1Nc2nccc(n2)c3cn(C)c4cnccc34)N5CCN(C)CC5"                                                                                                               
QS0 SMILES           CACTVS               3.385 "COc1cc(ccc1Nc2nccc(n2)c3cn(C)c4cnccc34)N5CCN(C)CC5"                                                                                                               
QS0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1cc(c2c1cncc2)c3ccnc(n3)Nc4ccc(cc4OC)N5CCN(CC5)C"                                                                                                               
QS0 SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1cc(c2c1cncc2)c3ccnc(n3)Nc4ccc(cc4OC)N5CCN(CC5)C"                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           QS0 
_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        "~{N}-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
QS0 "Create component" 2022-11-14 PDBE 
QS0 "Initial release"  2024-01-10 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      QS0 
_pdbx_chem_comp_synonyms.name         "N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
