data_QQO
# 
_chem_comp.id                                    QQO 
_chem_comp.name                                  "(2R)-N-{(2R)-2-(3,4-dichlorophenyl)-1-[(isoquinolin-4-yl)amino]-1-oxopropan-2-yl}-4-(propan-2-yl)morpholine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H28 Cl2 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-18 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        515.432 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QQO 
_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        7GJS 
_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.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 
QQO N1  N1  N  0 1 N N N N N N -22.363 6.756  27.789 -0.189 0.830  0.046  N1  QQO 1  
QQO N3  N2  N  0 1 Y N N N N N -16.359 4.220  25.428 -0.626 -5.087 -1.482 N3  QQO 2  
QQO C4  C1  C  0 1 N N N N N N -23.907 10.815 26.950 -1.447 5.443  -0.779 C4  QQO 3  
QQO C5  C2  C  0 1 N N R N N N -22.957 9.071  28.263 -0.999 3.113  -0.455 C5  QQO 4  
QQO C6  C3  C  0 1 N N N N N N -22.628 10.081 29.354 -2.420 2.901  0.073  C6  QQO 5  
QQO C7  C4  C  0 1 N N N N N N -21.933 7.942  28.252 -0.059 2.158  0.235  C7  QQO 6  
QQO C8  C5  C  0 1 N N R N N N -21.792 5.420  28.020 0.725  -0.098 0.716  C8  QQO 7  
QQO C10 C6  C  0 1 N N N N N N -20.234 5.499  27.930 0.368  -1.514 0.342  C10 QQO 8  
QQO C13 C7  C  0 1 Y N N N N N -15.886 5.440  25.243 -1.783 -5.668 -1.265 C13 QQO 9  
QQO C15 C8  C  0 1 Y N N N N N -16.140 7.907  25.099 -4.031 -5.588 -0.279 C15 QQO 10 
QQO C17 C9  C  0 1 Y N N N N N -18.248 8.888  25.644 -4.695 -3.619 0.919  C17 QQO 11 
QQO C20 C10 C  0 1 Y N N N N N -22.159 4.933  29.430 2.140  0.193  0.287  C20 QQO 12 
QQO C21 C11 C  0 1 Y N N N N N -22.560 5.841  30.406 2.394  1.217  -0.606 C21 QQO 13 
QQO C22 C12 C  0 1 Y N N N N N -22.836 5.427  31.694 3.691  1.484  -1.001 C22 QQO 14 
QQO C24 C13 C  0 1 Y N N N N N -22.361 3.166  31.053 4.482  -0.297 0.394  C24 QQO 15 
QQO CL1 CL1 CL 0 0 N N N N N N -22.312 1.468  31.418 5.792  -1.247 1.023  CL1 QQO 16 
QQO C23 C14 C  0 1 Y N N N N N -22.725 4.093  32.024 4.736  0.728  -0.501 C23 QQO 17 
QQO CL  CL2 CL 0 0 N N N N N N -23.025 3.610  33.662 6.366  1.064  -0.996 CL  QQO 18 
QQO C25 C15 C  0 1 Y N N N N N -22.067 3.581  29.764 3.183  -0.560 0.792  C25 QQO 19 
QQO C9  C16 C  0 1 N N N N N N -22.387 4.457  26.986 0.606  0.073  2.232  C9  QQO 20 
QQO O1  O1  O  0 1 N N N N N N -20.811 8.130  28.717 0.816  2.585  0.959  O1  QQO 21 
QQO O   O2  O  0 1 N N N N N N -22.971 9.721  26.978 -0.593 4.458  -0.190 O   QQO 22 
QQO C3  C17 C  0 1 N N N N N N -23.559 11.839 28.009 -2.872 5.255  -0.255 C3  QQO 23 
QQO N   N3  N  0 1 N N N N N N -23.586 11.199 29.336 -3.320 3.885  -0.546 N   QQO 24 
QQO C1  C18 C  0 1 N N N N N N -23.572 12.054 30.541 -4.707 3.680  -0.109 C1  QQO 25 
QQO C2  C19 C  0 1 N N N N N N -22.251 12.776 30.759 -4.838 4.063  1.367  C2  QQO 26 
QQO C   C20 C  0 1 N N N N N N -24.753 13.011 30.576 -5.641 4.554  -0.948 C   QQO 27 
QQO O2  O3  O  0 1 N N N N N N -19.569 5.985  28.837 1.241  -2.346 0.213  O2  QQO 28 
QQO N2  N4  N  0 1 N N N N N N -19.674 4.936  26.839 -0.922 -1.855 0.149  N2  QQO 29 
QQO C11 C21 C  0 1 Y N N N N N -18.488 5.167  26.110 -1.245 -3.134 -0.310 C11 QQO 30 
QQO C19 C22 C  0 1 Y N N N N N -17.976 6.490  25.892 -2.511 -3.700 -0.041 C19 QQO 31 
QQO C18 C23 C  0 1 Y N N N N N -18.761 7.668  25.988 -3.492 -3.020 0.691  C18 QQO 32 
QQO C16 C24 C  0 1 Y N N N N N -16.941 9.007  25.201 -4.962 -4.898 0.435  C16 QQO 33 
QQO C14 C25 C  0 1 Y N N N N N -16.634 6.621  25.433 -2.781 -5.002 -0.534 C14 QQO 34 
QQO C12 C26 C  0 1 Y N N N N N -17.628 4.106  25.835 -0.336 -3.872 -1.038 C12 QQO 35 
QQO H1  H1  H  0 1 N N N N N N -23.179 6.785  27.211 -0.891 0.488  -0.530 H1  QQO 36 
QQO H2  H2  H  0 1 N N N N N N -23.875 11.293 25.960 -1.090 6.439  -0.515 H2  QQO 37 
QQO H3  H3  H  0 1 N N N N N N -24.920 10.429 27.138 -1.440 5.329  -1.863 H3  QQO 38 
QQO H4  H4  H  0 1 N N N N N N -23.948 8.642  28.471 -0.979 2.931  -1.529 H4  QQO 39 
QQO H5  H5  H  0 1 N N N N N N -22.674 9.582  30.333 -2.755 1.894  -0.177 H5  QQO 40 
QQO H6  H6  H  0 1 N N N N N N -21.613 10.473 29.189 -2.430 3.029  1.156  H6  QQO 41 
QQO H7  H7  H  0 1 N N N N N N -14.859 5.540  24.925 -1.968 -6.660 -1.649 H7  QQO 42 
QQO H8  H8  H  0 1 N N N N N N -15.120 8.017  24.761 -4.253 -6.579 -0.648 H8  QQO 43 
QQO H9  H9  H  0 1 N N N N N N -18.869 9.769  25.719 -5.452 -3.094 1.483  H9  QQO 44 
QQO H10 H10 H  0 1 N N N N N N -22.657 6.886  30.152 1.579  1.807  -0.997 H10 QQO 45 
QQO H11 H11 H  0 1 N N N N N N -23.138 6.146  32.441 3.889  2.284  -1.699 H11 QQO 46 
QQO H12 H12 H  0 1 N N N N N N -21.767 2.859  29.019 2.984  -1.357 1.494  H12 QQO 47 
QQO H13 H13 H  0 1 N N N N N N -21.973 3.450  27.141 -0.418 -0.137 2.542  H13 QQO 48 
QQO H14 H14 H  0 1 N N N N N N -23.480 4.425  27.101 1.286  -0.617 2.730  H14 QQO 49 
QQO H15 H15 H  0 1 N N N N N N -22.135 4.805  25.973 0.864  1.097  2.503  H15 QQO 50 
QQO H16 H16 H  0 1 N N N N N N -22.553 12.240 27.815 -2.889 5.422  0.822  H16 QQO 51 
QQO H17 H17 H  0 1 N N N N N N -24.292 12.659 27.982 -3.537 5.967  -0.744 H17 QQO 52 
QQO H19 H19 H  0 1 N N N N N N -23.698 11.383 31.403 -4.977 2.632  -0.237 H19 QQO 53 
QQO H20 H20 H  0 1 N N N N N N -22.314 13.390 31.669 -4.568 5.111  1.495  H20 QQO 54 
QQO H21 H21 H  0 1 N N N N N N -21.444 12.037 30.870 -5.867 3.911  1.691  H21 QQO 55 
QQO H22 H22 H  0 1 N N N N N N -22.040 13.423 29.895 -4.173 3.440  1.964  H22 QQO 56 
QQO H23 H23 H  0 1 N N N N N N -24.701 13.625 31.487 -5.547 4.281  -1.999 H23 QQO 57 
QQO H24 H24 H  0 1 N N N N N N -24.722 13.664 29.692 -6.670 4.402  -0.623 H24 QQO 58 
QQO H25 H25 H  0 1 N N N N N N -25.691 12.436 30.574 -5.371 5.602  -0.819 H25 QQO 59 
QQO H26 H26 H  0 1 N N N N N N -20.222 4.188  26.463 -1.626 -1.212 0.329  H26 QQO 60 
QQO H27 H27 H  0 1 N N N N N N -19.780 7.600  26.338 -3.298 -2.027 1.070  H27 QQO 61 
QQO H28 H28 H  0 1 N N N N N N -16.553 9.979  24.934 -5.924 -5.349 0.631  H28 QQO 62 
QQO H29 H29 H  0 1 N N N N N N -18.019 3.107  25.961 0.635  -3.451 -1.251 H29 QQO 63 
# 
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 
QQO C15 C16 DOUB Y N 1  
QQO C15 C14 SING Y N 2  
QQO C16 C17 SING Y N 3  
QQO C13 N3  DOUB Y N 4  
QQO C13 C14 SING Y N 5  
QQO N3  C12 SING Y N 6  
QQO C14 C19 DOUB Y N 7  
QQO C17 C18 DOUB Y N 8  
QQO C12 C11 DOUB Y N 9  
QQO C19 C18 SING Y N 10 
QQO C19 C11 SING Y N 11 
QQO C11 N2  SING N N 12 
QQO N2  C10 SING N N 13 
QQO C4  O   SING N N 14 
QQO C4  C3  SING N N 15 
QQO O   C5  SING N N 16 
QQO C9  C8  SING N N 17 
QQO N1  C8  SING N N 18 
QQO N1  C7  SING N N 19 
QQO C10 C8  SING N N 20 
QQO C10 O2  DOUB N N 21 
QQO C3  N   SING N N 22 
QQO C8  C20 SING N N 23 
QQO C7  C5  SING N N 24 
QQO C7  O1  DOUB N N 25 
QQO C5  C6  SING N N 26 
QQO N   C6  SING N N 27 
QQO N   C1  SING N N 28 
QQO C20 C25 DOUB Y N 29 
QQO C20 C21 SING Y N 30 
QQO C25 C24 SING Y N 31 
QQO C21 C22 DOUB Y N 32 
QQO C1  C   SING N N 33 
QQO C1  C2  SING N N 34 
QQO C24 CL1 SING N N 35 
QQO C24 C23 DOUB Y N 36 
QQO C22 C23 SING Y N 37 
QQO C23 CL  SING N N 38 
QQO N1  H1  SING N N 39 
QQO C4  H2  SING N N 40 
QQO C4  H3  SING N N 41 
QQO C5  H4  SING N N 42 
QQO C6  H5  SING N N 43 
QQO C6  H6  SING N N 44 
QQO C13 H7  SING N N 45 
QQO C15 H8  SING N N 46 
QQO C17 H9  SING N N 47 
QQO C21 H10 SING N N 48 
QQO C22 H11 SING N N 49 
QQO C25 H12 SING N N 50 
QQO C9  H13 SING N N 51 
QQO C9  H14 SING N N 52 
QQO C9  H15 SING N N 53 
QQO C3  H16 SING N N 54 
QQO C3  H17 SING N N 55 
QQO C1  H19 SING N N 56 
QQO C2  H20 SING N N 57 
QQO C2  H21 SING N N 58 
QQO C2  H22 SING N N 59 
QQO C   H23 SING N N 60 
QQO C   H24 SING N N 61 
QQO C   H25 SING N N 62 
QQO N2  H26 SING N N 63 
QQO C18 H27 SING N N 64 
QQO C16 H28 SING N N 65 
QQO C12 H29 SING N N 66 
# 
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 
QQO SMILES           ACDLabs              12.01 "CC(C)N1CC(OCC1)C(=O)NC(C)(c1ccc(Cl)c(Cl)c1)C(=O)Nc1cncc2ccccc21"                                                                                                                                          
QQO InChI            InChI                1.06  "InChI=1S/C26H28Cl2N4O3/c1-16(2)32-10-11-35-23(15-32)24(33)31-26(3,18-8-9-20(27)21(28)12-18)25(34)30-22-14-29-13-17-6-4-5-7-19(17)22/h4-9,12-14,16,23H,10-11,15H2,1-3H3,(H,30,34)(H,31,33)/t23-,26-/m1/s1" 
QQO InChIKey         InChI                1.06  LWLQXUAOFURQPB-ZEQKJWHPSA-N                                                                                                                                                                                
QQO SMILES_CANONICAL CACTVS               3.385 "CC(C)N1CCO[C@H](C1)C(=O)N[C@@](C)(C(=O)Nc2cncc3ccccc23)c4ccc(Cl)c(Cl)c4"                                                                                                                                  
QQO SMILES           CACTVS               3.385 "CC(C)N1CCO[CH](C1)C(=O)N[C](C)(C(=O)Nc2cncc3ccccc23)c4ccc(Cl)c(Cl)c4"                                                                                                                                     
QQO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)N1CCO[C@H](C1)C(=O)N[C@](C)(c2ccc(c(c2)Cl)Cl)C(=O)Nc3cncc4c3cccc4"                                                                                                                                   
QQO SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)N1CCOC(C1)C(=O)NC(C)(c2ccc(c(c2)Cl)Cl)C(=O)Nc3cncc4c3cccc4"                                                                                                                                          
# 
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 
QQO "SYSTEMATIC NAME" ACDLabs              12.01 "(2R)-N-{(2R)-2-(3,4-dichlorophenyl)-1-[(isoquinolin-4-yl)amino]-1-oxopropan-2-yl}-4-(propan-2-yl)morpholine-2-carboxamide"                  
QQO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R})-~{N}-[(2~{R})-2-(3,4-dichlorophenyl)-1-(isoquinolin-4-ylamino)-1-oxidanylidene-propan-2-yl]-4-propan-2-yl-morpholine-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
QQO "Create component" 2023-08-18 RCSB 
QQO "Initial release"  2023-11-08 RCSB 
# 
