data_QQU
# 
_chem_comp.id                                    QQU 
_chem_comp.name                                  "(4S)-6-chloro-N-(isoquinolin-4-yl)-4-{2-oxo-2-[(2R)-2-(1H-pyrazol-4-yl)piperidin-1-yl]ethyl}-3,4-dihydro-2H-1-benzopyran-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H28 Cl N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-21 
_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                        530.017 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QQU 
_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        7GJT 
_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 
QQU N1  N1  N  0 1 Y N N N N N -24.787 3.995 22.068 -4.319 -1.329 2.418  N1  QQU 1  
QQU N3  N2  N  0 1 N N N N N N -20.108 5.072 27.200 0.705  1.116  0.373  N3  QQU 2  
QQU C4  C1  C  0 1 N N N N N N -21.599 6.936 30.516 1.960  -2.036 2.950  C4  QQU 3  
QQU C5  C2  C  0 1 N N N N N N -22.248 6.429 29.244 0.978  -2.335 1.810  C5  QQU 4  
QQU C6  C3  C  0 1 N N S N N N -21.874 4.955 28.952 1.181  -1.287 0.713  C6  QQU 5  
QQU C7  C4  C  0 1 N N N N N N -22.804 4.292 27.902 0.433  -1.720 -0.549 C7  QQU 6  
QQU C8  C5  C  0 1 N N N N N N -23.519 5.243 26.964 -1.036 -1.859 -0.241 C8  QQU 7  
QQU C10 C6  C  0 1 N N N N N N -27.070 4.690 27.677 -2.116 -2.111 -3.592 C10 QQU 8  
QQU C13 C7  C  0 1 N N R N N N -25.363 5.512 25.414 -3.324 -2.398 -0.923 C13 QQU 9  
QQU C15 C8  C  0 1 Y N N N N N -25.233 4.966 22.854 -4.214 -2.277 1.463  C15 QQU 10 
QQU C17 C9  C  0 1 N N N N N N -20.384 4.961 28.527 0.644  0.040  1.182  C17 QQU 11 
QQU C20 C10 C  0 1 Y N N N N N -16.324 5.198 25.421 -0.980 4.687  1.672  C20 QQU 12 
QQU C21 C11 C  0 1 Y N N N N N -17.029 6.420 25.545 -0.941 4.450  0.289  C21 QQU 13 
QQU C22 C12 C  0 1 Y N N N N N -16.487 7.669 25.150 -1.448 5.374  -0.639 C22 QQU 14 
QQU C24 C13 C  0 1 Y N N N N N -18.481 8.787 25.856 -0.823 3.902  -2.427 C24 QQU 15 
QQU C26 C14 C  0 1 Y N N N N N -18.330 6.383 26.127 -0.370 3.238  -0.179 C26 QQU 16 
QQU C28 C15 C  0 1 Y N N N N N -22.047 2.774 30.257 3.030  -0.555 -0.785 C28 QQU 17 
QQU O2  O1  O  0 1 N N N N N N -19.497 4.884 29.368 0.157  0.141  2.289  O2  QQU 18 
QQU C18 C16 C  0 1 Y N N N N N -18.831 5.119 26.580 0.132  2.325  0.774  C18 QQU 19 
QQU C25 C17 C  0 1 Y N N N N N -19.037 7.605 26.258 -0.321 2.982  -1.556 C25 QQU 20 
QQU C23 C18 C  0 1 Y N N N N N -17.204 8.819 25.312 -1.384 5.093  -1.970 C23 QQU 21 
QQU N4  N3  N  0 1 Y N N N N N -16.787 4.028 25.831 -0.496 3.798  2.508  N4  QQU 22 
QQU C19 C19 C  0 1 Y N N N N N -18.001 4.008 26.400 0.044  2.655  2.110  C19 QQU 23 
QQU O   O2  O  0 1 N N N N N N -22.014 6.177 31.669 3.289  -2.213 2.457  O   QQU 24 
QQU C27 C20 C  0 1 Y N N N N N -21.981 4.166 30.274 2.651  -1.154 0.405  C27 QQU 25 
QQU C3  C21 C  0 1 Y N N N N N -21.988 4.811 31.526 3.616  -1.614 1.283  C3  QQU 26 
QQU C2  C22 C  0 1 Y N N N N N -22.027 4.096 32.712 4.963  -1.468 0.965  C2  QQU 27 
QQU C1  C23 C  0 1 Y N N N N N -22.061 2.715 32.672 5.336  -0.869 -0.221 C1  QQU 28 
QQU C   C24 C  0 1 Y N N N N N -22.071 2.075 31.451 4.369  -0.412 -1.098 C   QQU 29 
QQU CL  CL1 CL 0 0 N N N N N N -22.034 0.333 31.407 4.836  0.340  -2.592 CL  QQU 30 
QQU O1  O3  O  0 1 N N N N N N -22.930 6.174 26.429 -1.460 -1.533 0.847  O1  QQU 31 
QQU N   N4  N  0 1 N N N N N N -24.816 4.985 26.676 -1.878 -2.344 -1.175 N   QQU 32 
QQU C12 C25 C  0 1 N N N N N N -26.815 5.999 25.554 -4.051 -1.686 -2.068 C12 QQU 33 
QQU C11 C26 C  0 1 N N N N N N -27.680 5.009 26.328 -3.622 -2.302 -3.401 C11 QQU 34 
QQU C9  C27 C  0 1 N N N N N N -25.672 4.131 27.514 -1.367 -2.828 -2.464 C9  QQU 35 
QQU C14 C28 C  0 1 Y N N N N N -25.097 4.646 24.213 -3.636 -1.708 0.380  C14 QQU 36 
QQU C16 C29 C  0 1 Y N N N N N -24.552 3.392 24.205 -3.379 -0.368 0.684  C16 QQU 37 
QQU N2  N5  N  0 1 Y N N N N N -24.374 3.036 22.927 -3.788 -0.139 1.905  N2  QQU 38 
QQU H1  H1  H  0 1 N N N N N N -24.762 3.976 21.068 -4.700 -1.450 3.303  H1  QQU 39 
QQU H2  H2  H  0 1 N N N N N N -20.897 5.127 26.589 1.146  1.050  -0.489 H2  QQU 40 
QQU H3  H3  H  0 1 N N N N N N -20.507 6.859 30.413 1.828  -1.008 3.287  H3  QQU 41 
QQU H4  H4  H  0 1 N N N N N N -21.880 7.989 30.663 1.782  -2.721 3.779  H4  QQU 42 
QQU H5  H5  H  0 1 N N N N N N -21.915 7.054 28.402 1.173  -3.330 1.409  H5  QQU 43 
QQU H6  H6  H  0 1 N N N N N N -23.340 6.505 29.348 -0.045 -2.284 2.184  H6  QQU 44 
QQU H7  H7  H  0 1 N N N N N N -23.567 3.714 28.444 0.572  -0.971 -1.329 H7  QQU 45 
QQU H8  H8  H  0 1 N N N N N N -22.193 3.611 27.292 0.824  -2.678 -0.893 H8  QQU 46 
QQU H9  H9  H  0 1 N N N N N N -27.023 5.610 28.279 -1.814 -2.530 -4.552 H9  QQU 47 
QQU H10 H10 H  0 1 N N N N N N -27.698 3.947 28.191 -1.878 -1.048 -3.569 H10 QQU 48 
QQU H11 H11 H  0 1 N N N N N N -24.789 6.431 25.222 -3.648 -3.438 -0.875 H11 QQU 49 
QQU H12 H12 H  0 1 N N N N N N -25.651 5.893 22.491 -4.535 -3.305 1.548  H12 QQU 50 
QQU H13 H13 H  0 1 N N N N N N -15.346 5.222 24.963 -1.406 5.605  2.049  H13 QQU 51 
QQU H14 H14 H  0 1 N N N N N N -15.498 7.711 24.717 -1.885 6.301  -0.299 H14 QQU 52 
QQU H15 H15 H  0 1 N N N N N N -19.040 9.705 25.962 -0.785 3.705  -3.489 H15 QQU 53 
QQU H16 H16 H  0 1 N N N N N N -22.079 2.244 29.317 2.276  -0.197 -1.471 H16 QQU 54 
QQU H17 H17 H  0 1 N N N N N N -20.030 7.602 26.682 0.111  2.064  -1.923 H17 QQU 55 
QQU H18 H18 H  0 1 N N N N N N -16.774 9.764 25.014 -1.775 5.804  -2.682 H18 QQU 56 
QQU H19 H19 H  0 1 N N N N N N -18.369 3.054 26.748 0.424  1.966  2.849  H19 QQU 57 
QQU H20 H20 H  0 1 N N N N N N -22.031 4.614 33.660 5.719  -1.824 1.649  H20 QQU 58 
QQU H21 H21 H  0 1 N N N N N N -22.080 2.143 33.588 6.382  -0.756 -0.464 H21 QQU 59 
QQU H22 H22 H  0 1 N N N N N N -26.816 6.962 26.085 -5.128 -1.802 -1.944 H22 QQU 60 
QQU H23 H23 H  0 1 N N N N N N -27.242 6.134 24.549 -3.796 -0.626 -2.058 H23 QQU 61 
QQU H24 H24 H  0 1 N N N N N N -28.678 5.446 26.479 -4.156 -1.814 -4.216 H24 QQU 62 
QQU H25 H25 H  0 1 N N N N N N -27.771 4.080 25.746 -3.856 -3.367 -3.401 H25 QQU 63 
QQU H26 H26 H  0 1 N N N N N N -25.742 3.137 27.048 -1.531 -3.903 -2.542 H26 QQU 64 
QQU H27 H27 H  0 1 N N N N N N -25.211 4.038 28.509 -0.301 -2.613 -2.539 H27 QQU 65 
QQU H28 H28 H  0 1 N N N N N N -24.309 2.797 25.073 -2.921 0.355  0.024  H28 QQU 66 
# 
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 
QQU N1  C15 SING Y N 1  
QQU N1  N2  SING Y N 2  
QQU C15 C14 DOUB Y N 3  
QQU N2  C16 DOUB Y N 4  
QQU C16 C14 SING Y N 5  
QQU C14 C13 SING N N 6  
QQU C22 C23 DOUB Y N 7  
QQU C22 C21 SING Y N 8  
QQU C23 C24 SING Y N 9  
QQU C13 C12 SING N N 10 
QQU C13 N   SING N N 11 
QQU C20 C21 DOUB Y N 12 
QQU C20 N4  SING Y N 13 
QQU C21 C26 SING Y N 14 
QQU C12 C11 SING N N 15 
QQU N4  C19 DOUB Y N 16 
QQU C24 C25 DOUB Y N 17 
QQU C26 C25 SING Y N 18 
QQU C26 C18 DOUB Y N 19 
QQU C11 C10 SING N N 20 
QQU C19 C18 SING Y N 21 
QQU O1  C8  DOUB N N 22 
QQU C18 N3  SING N N 23 
QQU N   C8  SING N N 24 
QQU N   C9  SING N N 25 
QQU C8  C7  SING N N 26 
QQU N3  C17 SING N N 27 
QQU C9  C10 SING N N 28 
QQU C7  C6  SING N N 29 
QQU C17 C6  SING N N 30 
QQU C17 O2  DOUB N N 31 
QQU C6  C5  SING N N 32 
QQU C6  C27 SING N N 33 
QQU C5  C4  SING N N 34 
QQU C28 C27 DOUB Y N 35 
QQU C28 C   SING Y N 36 
QQU C27 C3  SING Y N 37 
QQU C4  O   SING N N 38 
QQU CL  C   SING N N 39 
QQU C   C1  DOUB Y N 40 
QQU C3  O   SING N N 41 
QQU C3  C2  DOUB Y N 42 
QQU C1  C2  SING Y N 43 
QQU N1  H1  SING N N 44 
QQU N3  H2  SING N N 45 
QQU C4  H3  SING N N 46 
QQU C4  H4  SING N N 47 
QQU C5  H5  SING N N 48 
QQU C5  H6  SING N N 49 
QQU C7  H7  SING N N 50 
QQU C7  H8  SING N N 51 
QQU C10 H9  SING N N 52 
QQU C10 H10 SING N N 53 
QQU C13 H11 SING N N 54 
QQU C15 H12 SING N N 55 
QQU C20 H13 SING N N 56 
QQU C22 H14 SING N N 57 
QQU C24 H15 SING N N 58 
QQU C28 H16 SING N N 59 
QQU C25 H17 SING N N 60 
QQU C23 H18 SING N N 61 
QQU C19 H19 SING N N 62 
QQU C2  H20 SING N N 63 
QQU C1  H21 SING N N 64 
QQU C12 H22 SING N N 65 
QQU C12 H23 SING N N 66 
QQU C11 H24 SING N N 67 
QQU C11 H25 SING N N 68 
QQU C9  H26 SING N N 69 
QQU C9  H27 SING N N 70 
QQU C16 H28 SING N N 71 
# 
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 
QQU SMILES           ACDLabs              12.01 "Clc1ccc2OCCC(CC(=O)N3CCCCC3c3c[NH]nc3)(c2c1)C(=O)Nc1cncc2ccccc21"                                                                                                                                                               
QQU InChI            InChI                1.06  "InChI=1S/C29H28ClN5O3/c30-21-8-9-26-23(13-21)29(10-12-38-26,28(37)34-24-18-31-15-19-5-1-2-6-22(19)24)14-27(36)35-11-4-3-7-25(35)20-16-32-33-17-20/h1-2,5-6,8-9,13,15-18,25H,3-4,7,10-12,14H2,(H,32,33)(H,34,37)/t25-,29+/m1/s1" 
QQU InChIKey         InChI                1.06  PJTWPJYCTTZBKW-IRPSRAIASA-N                                                                                                                                                                                                      
QQU SMILES_CANONICAL CACTVS               3.385 "Clc1ccc2OCC[C@@](CC(=O)N3CCCC[C@@H]3c4c[nH]nc4)(C(=O)Nc5cncc6ccccc56)c2c1"                                                                                                                                                      
QQU SMILES           CACTVS               3.385 "Clc1ccc2OCC[C](CC(=O)N3CCCC[CH]3c4c[nH]nc4)(C(=O)Nc5cncc6ccccc56)c2c1"                                                                                                                                                          
QQU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCCC[C@@H]5c6c[nH]nc6"                                                                                                                                                    
QQU SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCCCC5c6c[nH]nc6"                                                                                                                                                             
# 
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 
QQU "SYSTEMATIC NAME" ACDLabs              12.01 "(4S)-6-chloro-N-(isoquinolin-4-yl)-4-{2-oxo-2-[(2R)-2-(1H-pyrazol-4-yl)piperidin-1-yl]ethyl}-3,4-dihydro-2H-1-benzopyran-4-carboxamide"                
QQU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(4~{S})-6-chloranyl-~{N}-isoquinolin-4-yl-4-[2-oxidanylidene-2-[(2~{R})-2-(1~{H}-pyrazol-4-yl)piperidin-1-yl]ethyl]-2,3-dihydrochromene-4-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 
QQU "Create component" 2023-08-21 RCSB 
QQU "Initial release"  2023-11-08 RCSB 
# 
