data_QVJ
# 
_chem_comp.id                                    QVJ 
_chem_comp.name                                  "(4R)-6-chloro-N-(isoquinolin-4-yl)-4-{[2-(methylamino)-2-oxoethoxy]methyl}-3,4-dihydro-2H-1-benzopyran-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H22 Cl N3 O4" 
_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                        439.891 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QVJ 
_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        7GKC 
_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 
QVJ N1  N1  N  0 1 N N N N N N -20.071 4.835  27.253 0.292  -0.693 -0.238 N1  QVJ 1  
QVJ C4  C1  C  0 1 N N R N N N -21.984 5.168  28.826 -0.519 1.605  -0.663 C4  QVJ 2  
QVJ C5  C2  C  0 1 N N N N N N -22.513 6.614  28.956 -1.213 2.368  -1.794 C5  QVJ 3  
QVJ C6  C3  C  0 1 N N N N N N -21.947 7.314  30.172 -0.203 2.567  -2.931 C6  QVJ 4  
QVJ C7  C4  C  0 1 Y N N N N N -22.253 5.244  31.376 1.422  3.099  -1.265 C7  QVJ 5  
QVJ C8  C5  C  0 1 Y N N N N N -22.343 4.626  32.614 2.654  3.665  -0.954 C8  QVJ 6  
QVJ C10 C6  C  0 1 Y N N N N N -22.160 2.511  31.527 2.656  2.524  1.149  C10 QVJ 7  
QVJ C13 C7  C  0 1 N N N N N N -20.471 5.203  28.483 -0.307 0.173  -1.080 C13 QVJ 8  
QVJ C15 C8  C  0 1 Y N N N N N -18.075 4.089  26.092 -0.509 -2.616 -1.456 C15 QVJ 9  
QVJ C17 C9  C  0 1 Y N N N N N -17.160 6.639  25.738 1.451  -4.222 -0.413 C17 QVJ 10 
QVJ C20 C10 C  0 1 Y N N N N N -18.806 8.856  26.157 3.325  -3.187 1.349  C20 QVJ 11 
QVJ C21 C11 C  0 1 Y N N N N N -19.258 7.613  26.504 2.361  -2.355 0.862  C21 QVJ 12 
QVJ C22 C12 C  0 1 Y N N N N N -18.460 6.458  26.294 1.404  -2.857 -0.030 C22 QVJ 13 
QVJ O3  O1  O  0 1 N N N N N N -19.635 5.445  29.347 -0.674 -0.201 -2.174 O3  QVJ 14 
QVJ C14 C13 C  0 1 Y N N N N N -18.938 5.119  26.468 0.387  -2.044 -0.578 C14 QVJ 15 
QVJ C19 C14 C  0 1 Y N N N N N -17.544 9.021  25.602 3.360  -4.533 0.991  C19 QVJ 16 
QVJ C18 C15 C  0 1 Y N N N N N -16.727 7.946  25.401 2.451  -5.051 0.118  C18 QVJ 17 
QVJ C16 C16 C  0 1 Y N N N N N -16.399 5.483  25.451 0.481  -4.705 -1.307 C16 QVJ 18 
QVJ N2  N2  N  0 1 Y N N N N N -16.833 4.247  25.622 -0.436 -3.898 -1.786 N2  QVJ 19 
QVJ C12 C17 C  0 1 Y N N N N N -22.131 4.500  30.192 0.814  2.243  -0.363 C12 QVJ 20 
QVJ C11 C18 C  0 1 Y N N N N N -22.109 3.111  30.285 1.432  1.959  0.843  C11 QVJ 21 
QVJ CL  CL1 CL 0 0 N N N N N N -21.984 0.781  31.629 3.425  2.163  2.663  CL  QVJ 22 
QVJ C9  C19 C  0 1 Y N N N N N -22.280 3.246  32.689 3.268  3.378  0.248  C9  QVJ 23 
QVJ O2  O2  O  0 1 N N N N N N -22.215 6.618  31.413 0.849  3.409  -2.457 O2  QVJ 24 
QVJ C3  C20 C  0 1 N N N N N N -22.842 4.402  27.790 -1.396 1.644  0.591  C3  QVJ 25 
QVJ O1  O3  O  0 1 N N N N N N -23.107 5.195  26.640 -2.612 0.936  0.344  O1  QVJ 26 
QVJ C2  C21 C  0 1 N N N N N N -24.446 5.065  26.188 -3.507 0.913  1.458  C2  QVJ 27 
QVJ C1  C22 C  0 1 N N N N N N -24.568 4.471  24.801 -4.749 0.144  1.087  C1  QVJ 28 
QVJ O   O4  O  0 1 N N N N N N -25.284 3.487  24.629 -4.858 -0.336 -0.021 O   QVJ 29 
QVJ N   N3  N  0 1 N N N N N N -23.959 5.090  23.796 -5.740 -0.010 1.988  N   QVJ 30 
QVJ C   C23 C  0 1 N N N N N N -24.311 4.852  22.406 -6.948 -0.757 1.628  C   QVJ 31 
QVJ H1  H1  H  0 1 N N N N N N -20.720 4.227  26.796 0.659  -0.377 0.602  H1  QVJ 32 
QVJ H2  H2  H  0 1 N N N N N N -22.229 7.179  28.056 -2.065 1.793  -2.156 H2  QVJ 33 
QVJ H3  H3  H  0 1 N N N N N N -23.609 6.585  29.040 -1.552 3.338  -1.429 H3  QVJ 34 
QVJ H4  H4  H  0 1 N N N N N N -20.857 7.400  30.049 0.206  1.602  -3.231 H4  QVJ 35 
QVJ H5  H5  H  0 1 N N N N N N -22.390 8.319  30.233 -0.696 3.038  -3.781 H5  QVJ 36 
QVJ H6  H6  H  0 1 N N N N N N -22.461 5.216  33.511 3.133  4.331  -1.657 H6  QVJ 37 
QVJ H7  H7  H  0 1 N N N N N N -18.441 3.078  26.189 -1.291 -2.006 -1.882 H7  QVJ 38 
QVJ H8  H8  H  0 1 N N N N N N -19.437 9.718  26.316 4.063  -2.800 2.036  H8  QVJ 39 
QVJ H9  H9  H  0 1 N N N N N N -20.238 7.508  26.945 2.336  -1.318 1.161  H9  QVJ 40 
QVJ H10 H10 H  0 1 N N N N N N -17.206 10.009 25.327 4.135  -5.169 1.391  H10 QVJ 41 
QVJ H11 H11 H  0 1 N N N N N N -15.743 8.093  24.982 2.491  -6.097 -0.150 H11 QVJ 42 
QVJ H12 H12 H  0 1 N N N N N N -15.399 5.619  25.067 0.496  -5.742 -1.608 H12 QVJ 43 
QVJ H13 H13 H  0 1 N N N N N N -22.052 2.507  29.391 0.956  1.293  1.547  H13 QVJ 44 
QVJ H14 H14 H  0 1 N N N N N N -22.324 2.749  33.647 4.225  3.819  0.486  H14 QVJ 45 
QVJ H15 H15 H  0 1 N N N N N N -23.797 4.120  28.257 -0.865 1.177  1.420  H15 QVJ 46 
QVJ H16 H16 H  0 1 N N N N N N -22.303 3.494  27.481 -1.623 2.680  0.843  H16 QVJ 47 
QVJ H17 H17 H  0 1 N N N N N N -24.908 6.063  26.179 -3.020 0.430  2.305  H17 QVJ 48 
QVJ H18 H18 H  0 1 N N N N N N -24.988 4.416  26.892 -3.778 1.933  1.728  H18 QVJ 49 
QVJ H19 H19 H  0 1 N N N N N N -23.231 5.744  24.003 -5.654 0.374  2.875  H19 QVJ 50 
QVJ H20 H20 H  0 1 N N N N N N -23.677 5.472  21.755 -7.630 -0.775 2.478  H20 QVJ 51 
QVJ H21 H21 H  0 1 N N N N N N -24.155 3.790  22.165 -7.435 -0.274 0.781  H21 QVJ 52 
QVJ H22 H22 H  0 1 N N N N N N -25.367 5.113  22.246 -6.677 -1.778 1.358  H22 QVJ 53 
# 
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 
QVJ C   N   SING N N 1  
QVJ N   C1  SING N N 2  
QVJ O   C1  DOUB N N 3  
QVJ C1  C2  SING N N 4  
QVJ C18 C19 DOUB Y N 5  
QVJ C18 C17 SING Y N 6  
QVJ C16 N2  DOUB Y N 7  
QVJ C16 C17 SING Y N 8  
QVJ C19 C20 SING Y N 9  
QVJ N2  C15 SING Y N 10 
QVJ C17 C22 DOUB Y N 11 
QVJ C15 C14 DOUB Y N 12 
QVJ C20 C21 DOUB Y N 13 
QVJ C2  O1  SING N N 14 
QVJ C22 C14 SING Y N 15 
QVJ C22 C21 SING Y N 16 
QVJ C14 N1  SING N N 17 
QVJ O1  C3  SING N N 18 
QVJ N1  C13 SING N N 19 
QVJ C3  C4  SING N N 20 
QVJ C13 C4  SING N N 21 
QVJ C13 O3  DOUB N N 22 
QVJ C4  C5  SING N N 23 
QVJ C4  C12 SING N N 24 
QVJ C5  C6  SING N N 25 
QVJ C6  O2  SING N N 26 
QVJ C12 C11 DOUB Y N 27 
QVJ C12 C7  SING Y N 28 
QVJ C11 C10 SING Y N 29 
QVJ C7  O2  SING N N 30 
QVJ C7  C8  DOUB Y N 31 
QVJ C10 CL  SING N N 32 
QVJ C10 C9  DOUB Y N 33 
QVJ C8  C9  SING Y N 34 
QVJ N1  H1  SING N N 35 
QVJ C5  H2  SING N N 36 
QVJ C5  H3  SING N N 37 
QVJ C6  H4  SING N N 38 
QVJ C6  H5  SING N N 39 
QVJ C8  H6  SING N N 40 
QVJ C15 H7  SING N N 41 
QVJ C20 H8  SING N N 42 
QVJ C21 H9  SING N N 43 
QVJ C19 H10 SING N N 44 
QVJ C18 H11 SING N N 45 
QVJ C16 H12 SING N N 46 
QVJ C11 H13 SING N N 47 
QVJ C9  H14 SING N N 48 
QVJ C3  H15 SING N N 49 
QVJ C3  H16 SING N N 50 
QVJ C2  H17 SING N N 51 
QVJ C2  H18 SING N N 52 
QVJ N   H19 SING N N 53 
QVJ C   H20 SING N N 54 
QVJ C   H21 SING N N 55 
QVJ C   H22 SING N N 56 
# 
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 
QVJ SMILES           ACDLabs              12.01 "CNC(=O)COCC1(CCOc2ccc(Cl)cc21)C(=O)Nc1cncc2ccccc21"                                                                                                                               
QVJ InChI            InChI                1.06  "InChI=1S/C23H22ClN3O4/c1-25-21(28)13-30-14-23(8-9-31-20-7-6-16(24)10-18(20)23)22(29)27-19-12-26-11-15-4-2-3-5-17(15)19/h2-7,10-12H,8-9,13-14H2,1H3,(H,25,28)(H,27,29)/t23-/m0/s1" 
QVJ InChIKey         InChI                1.06  ZVIGUBNCYLIRDY-QHCPKHFHSA-N                                                                                                                                                        
QVJ SMILES_CANONICAL CACTVS               3.385 "CNC(=O)COC[C@]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34"                                                                                                                            
QVJ SMILES           CACTVS               3.385 "CNC(=O)COC[C]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34"                                                                                                                             
QVJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC(=O)COC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4"                                                                                                                            
QVJ SMILES           "OpenEye OEToolkits" 2.0.7 "CNC(=O)COCC1(CCOc2c1cc(cc2)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 
QVJ "SYSTEMATIC NAME" ACDLabs              12.01 "(4R)-6-chloro-N-(isoquinolin-4-yl)-4-{[2-(methylamino)-2-oxoethoxy]methyl}-3,4-dihydro-2H-1-benzopyran-4-carboxamide"           
QVJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(4~{R})-6-chloranyl-~{N}-isoquinolin-4-yl-4-[[2-(methylamino)-2-oxidanylidene-ethoxy]methyl]-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 
QVJ "Create component" 2023-08-21 RCSB 
QVJ "Initial release"  2023-11-08 RCSB 
# 
