data_QVG
# 
_chem_comp.id                                    QVG 
_chem_comp.name                                  "(4R)-6-chloro-7-fluoro-N-(6-fluoroisoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H13 Cl F2 N2 O2" 
_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                        374.769 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QVG 
_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        7GKB 
_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 
QVG N1  N1  N  0 1 N N N N N N -20.121 5.611  26.603 0.798  -0.725 0.257  N1  QVG 1  
QVG C4  C1  C  0 1 Y N N N N N -16.177 5.520  25.315 4.158  -0.731 -2.190 C4  QVG 2  
QVG C5  C2  C  0 1 Y N N N N N -18.005 4.402  26.075 1.941  -1.274 -1.797 C5  QVG 3  
QVG C6  C3  C  0 1 Y N N N N N -18.853 5.509  26.007 1.946  -0.709 -0.539 C6  QVG 4  
QVG C7  C4  C  0 1 N N N N N N -20.568 5.107  27.775 -0.178 -1.622 0.013  C7  QVG 5  
QVG C8  C5  C  0 1 N N R N N N -22.091 5.066  27.923 -1.401 -1.663 0.893  C8  QVG 6  
QVG C10 C6  C  0 1 N N N N N N -22.310 7.326  28.954 -3.461 -2.947 1.422  C10 QVG 7  
QVG C13 C7  C  0 1 Y N N N N N -22.935 3.588  31.861 -4.067 1.464  -0.309 C13 QVG 8  
QVG C15 C8  C  0 1 Y N N N N N -22.392 3.164  29.576 -1.853 0.672  0.156  C15 QVG 9  
QVG C17 C9  C  0 1 Y N N N N N -18.269 6.738  25.566 3.142  -0.124 -0.070 C17 QVG 10 
QVG CL  CL1 CL 0 0 N N N N N N -22.548 1.000  31.188 -2.059 3.255  -0.625 CL  QVG 11 
QVG C14 C10 C  0 1 Y N N N N N -22.656 2.695  30.848 -2.702 1.691  -0.233 C14 QVG 12 
QVG F1  F1  F  0 1 N N N N N N -23.305 3.113  33.074 -4.899 2.459  -0.687 F1  QVG 13 
QVG C12 C11 C  0 1 Y N N N N N -22.925 4.944  31.651 -4.575 0.217  0.002  C12 QVG 14 
QVG C16 C12 C  0 1 Y N N N N N -22.381 4.533  29.313 -2.359 -0.578 0.470  C16 QVG 15 
QVG C11 C13 C  0 1 Y N N N N N -22.649 5.410  30.376 -3.722 -0.810 0.392  C11 QVG 16 
QVG O1  O1  O  0 1 N N N N N N -22.696 6.779  30.235 -4.259 -2.024 0.682  O1  QVG 17 
QVG C9  C14 C  0 1 N N N N N N -22.736 6.460  27.795 -2.078 -3.029 0.762  C9  QVG 18 
QVG O   O2  O  0 1 N N N N N N -19.818 4.816  28.702 -0.072 -2.397 -0.914 O   QVG 19 
QVG N   N2  N  0 1 Y N N N N N -16.711 4.382  25.725 3.020  -1.267 -2.565 N   QVG 20 
QVG C18 C15 C  0 1 Y N N N N N -18.966 7.976  25.596 3.236  0.471  1.195  C18 QVG 21 
QVG C   C16 C  0 1 Y N N N N N -18.285 9.119  25.331 4.418  1.027  1.590  C   QVG 22 
QVG F   F2  F  0 1 N N N N N N -18.952 10.300 25.412 4.509  1.601  2.810  F   QVG 23 
QVG C3  C17 C  0 1 Y N N N N N -16.885 6.743  25.231 4.274  -0.133 -0.925 C3  QVG 24 
QVG C2  C18 C  0 1 Y N N N N N -16.256 7.978  24.942 5.473  0.452  -0.487 C2  QVG 25 
QVG C1  C19 C  0 1 Y N N N N N -16.953 9.149  24.999 5.532  1.018  0.749  C1  QVG 26 
QVG H1  H1  H  0 1 N N N N N N -20.794 6.135  26.082 0.705  -0.094 0.987  H1  QVG 27 
QVG H2  H2  H  0 1 N N N N N N -15.136 5.516  25.026 5.009  -0.753 -2.855 H2  QVG 28 
QVG H3  H3  H  0 1 N N N N N N -18.429 3.479  26.442 1.035  -1.732 -2.165 H3  QVG 29 
QVG H4  H4  H  0 1 N N N N N N -22.519 4.391  27.167 -1.107 -1.502 1.930  H4  QVG 30 
QVG H5  H5  H  0 1 N N N N N N -21.215 7.429  28.932 -3.356 -2.601 2.451  H5  QVG 31 
QVG H6  H6  H  0 1 N N N N N N -22.774 8.317  28.841 -3.931 -3.930 1.412  H6  QVG 32 
QVG H7  H7  H  0 1 N N N N N N -22.192 2.464  28.778 -0.790 0.852  0.215  H7  QVG 33 
QVG H8  H8  H  0 1 N N N N N N -23.127 5.631  32.460 -5.639 0.039  -0.057 H8  QVG 34 
QVG H9  H9  H  0 1 N N N N N N -22.414 6.927  26.852 -2.189 -3.284 -0.292 H9  QVG 35 
QVG H10 H10 H  0 1 N N N N N N -23.831 6.358  27.798 -1.476 -3.787 1.263  H10 QVG 36 
QVG H11 H11 H  0 1 N N N N N N -20.021 8.006  25.826 2.377  0.495  1.850  H11 QVG 37 
QVG H12 H12 H  0 1 N N N N N N -15.210 7.993  24.673 6.344  0.452  -1.127 H12 QVG 38 
QVG H13 H13 H  0 1 N N N N N N -16.463 10.088 24.786 6.455  1.467  1.085  H13 QVG 39 
# 
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 
QVG C2  C1  DOUB Y N 1  
QVG C2  C3  SING Y N 2  
QVG C1  C   SING Y N 3  
QVG C3  C4  DOUB Y N 4  
QVG C3  C17 SING Y N 5  
QVG C4  N   SING Y N 6  
QVG C   F   SING N N 7  
QVG C   C18 DOUB Y N 8  
QVG C17 C18 SING Y N 9  
QVG C17 C6  DOUB Y N 10 
QVG N   C5  DOUB Y N 11 
QVG C6  C5  SING Y N 12 
QVG C6  N1  SING N N 13 
QVG N1  C7  SING N N 14 
QVG C7  C8  SING N N 15 
QVG C7  O   DOUB N N 16 
QVG C9  C8  SING N N 17 
QVG C9  C10 SING N N 18 
QVG C8  C16 SING N N 19 
QVG C10 O1  SING N N 20 
QVG C16 C15 DOUB Y N 21 
QVG C16 C11 SING Y N 22 
QVG C15 C14 SING Y N 23 
QVG O1  C11 SING N N 24 
QVG C11 C12 DOUB Y N 25 
QVG C14 CL  SING N N 26 
QVG C14 C13 DOUB Y N 27 
QVG C12 C13 SING Y N 28 
QVG C13 F1  SING N N 29 
QVG N1  H1  SING N N 30 
QVG C4  H2  SING N N 31 
QVG C5  H3  SING N N 32 
QVG C8  H4  SING N N 33 
QVG C10 H5  SING N N 34 
QVG C10 H6  SING N N 35 
QVG C15 H7  SING N N 36 
QVG C12 H8  SING N N 37 
QVG C9  H9  SING N N 38 
QVG C9  H10 SING N N 39 
QVG C18 H11 SING N N 40 
QVG C2  H12 SING N N 41 
QVG C1  H13 SING N N 42 
# 
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 
QVG SMILES           ACDLabs              12.01 "Fc1cc2c(cc1)cncc2NC(=O)C1CCOc2cc(F)c(Cl)cc21"                                                                                                      
QVG InChI            InChI                1.06  "InChI=1S/C19H13ClF2N2O2/c20-15-6-14-12(3-4-26-18(14)7-16(15)22)19(25)24-17-9-23-8-10-1-2-11(21)5-13(10)17/h1-2,5-9,12H,3-4H2,(H,24,25)/t12-/m1/s1" 
QVG InChIKey         InChI                1.06  VPVQGEOZXDRIEP-GFCCVEGCSA-N                                                                                                                         
QVG SMILES_CANONICAL CACTVS               3.385 "Fc1ccc2cncc(NC(=O)[C@@H]3CCOc4cc(F)c(Cl)cc34)c2c1"                                                                                                 
QVG SMILES           CACTVS               3.385 "Fc1ccc2cncc(NC(=O)[CH]3CCOc4cc(F)c(Cl)cc34)c2c1"                                                                                                   
QVG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2cncc(c2cc1F)NC(=O)[C@@H]3CCOc4c3cc(c(c4)F)Cl"                                                                                                 
QVG SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2cncc(c2cc1F)NC(=O)C3CCOc4c3cc(c(c4)F)Cl"                                                                                                      
# 
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 
QVG "SYSTEMATIC NAME" ACDLabs              12.01 "(4R)-6-chloro-7-fluoro-N-(6-fluoroisoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide"               
QVG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(4~{R})-6-chloranyl-7-fluoranyl-~{N}-(6-fluoranylisoquinolin-4-yl)-3,4-dihydro-2~{H}-chromene-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 
QVG "Create component" 2023-08-21 RCSB 
QVG "Initial release"  2023-11-08 RCSB 
# 
