data_RQF
# 
_chem_comp.id                                    RQF 
_chem_comp.name                                  "(4S)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(propylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H22 Cl F N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-22 
_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                        468.908 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RQF 
_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        7GMY 
_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 
RQF N1  N1  N  0 1 N N N N N N -22.073 6.697  29.791 2.454  0.070  -0.045 N1  RQF 1  
RQF N3  N2  N  0 1 Y N N N N N -16.731 3.696  25.922 -2.947 2.778  -2.017 N3  RQF 2  
RQF C4  C1  C  0 1 N N N N N N -22.228 8.133  29.648 3.310  1.215  -0.364 C4  RQF 3  
RQF C5  C2  C  0 1 N N N N N N -22.545 5.923  28.638 1.782  0.016  1.251  C5  RQF 4  
RQF C6  C3  C  0 1 N N S N N N -21.975 4.505  28.645 0.377  -0.567 1.116  C6  RQF 5  
RQF C7  C4  C  0 1 N N N N N N -20.475 4.598  28.349 -0.499 0.405  0.368  C7  RQF 6  
RQF C8  C5  C  0 1 Y N N N N N -18.864 4.728  26.457 -2.643 1.094  -0.390 C8  RQF 7  
RQF C10 C6  C  0 1 Y N N N N N -16.251 4.885  25.587 -4.196 2.984  -1.670 C10 RQF 8  
RQF C13 C7  C  0 1 Y N N N N N -17.270 8.430  25.277 -6.613 1.677  0.790  C13 RQF 9  
RQF C15 C8  C  0 1 Y N N N N N -19.129 7.197  26.056 -4.535 0.511  1.074  C15 RQF 10 
RQF C17 C9  C  0 1 Y N N N N N -22.166 3.896  30.019 0.433  -1.870 0.364  C17 RQF 11 
RQF C20 C10 C  0 1 Y N N N N N -22.094 2.730  32.560 0.572  -4.253 -1.050 C20 RQF 12 
RQF C21 C11 C  0 1 Y N N N N N -22.028 4.103  32.428 1.445  -3.229 -1.360 C21 RQF 13 
RQF C22 C12 C  0 1 Y N N N N N -22.081 4.696  31.165 1.378  -2.031 -0.653 C22 RQF 14 
RQF O2  O1  O  0 1 N N N N N N -21.605 6.834  32.005 2.898  -0.877 -2.010 O2  RQF 15 
RQF C23 C13 C  0 1 N N N N N N -21.932 6.156  31.049 2.296  -0.913 -0.954 C23 RQF 16 
RQF C3  C14 C  0 1 N N N N N N -20.968 8.984  29.681 4.695  0.974  0.180  C3  RQF 17 
RQF O   O2  O  0 1 N N N N N N -20.954 10.115 29.196 4.968  -0.090 0.695  O   RQF 18 
RQF N   N3  N  0 1 N N N N N N -19.907 8.426  30.263 5.630  1.941  0.094  N   RQF 19 
RQF C2  C15 C  0 1 N N N N N N -18.759 7.942  29.511 6.976  1.707  0.623  C2  RQF 20 
RQF C1  C16 C  0 1 N N N N N N -17.722 9.019  29.306 7.835  2.953  0.400  C1  RQF 21 
RQF C   C17 C  0 1 N N N N N N -17.080 9.448  30.609 9.241  2.708  0.952  C   RQF 22 
RQF C19 C18 C  0 1 Y N N N N N -22.237 1.955  31.431 -0.363 -4.089 -0.042 C19 RQF 23 
RQF CL  CL1 CL 0 0 N N N N N N -22.291 0.222  31.595 -1.454 -5.384 0.341  CL  RQF 24 
RQF C18 C19 C  0 1 Y N N N N N -22.291 2.514  30.167 -0.432 -2.898 0.665  C18 RQF 25 
RQF O1  O3  O  0 1 N N N N N N -19.633 4.642  29.245 -0.019 1.415  -0.102 O1  RQF 26 
RQF N2  N4  N  0 1 N N N N N N -20.154 4.647  27.031 -1.814 0.152  0.223  N2  RQF 27 
RQF C16 C20 C  0 1 Y N N N N N -18.354 6.009  26.063 -3.979 1.266  0.033  C16 RQF 28 
RQF C14 C21 C  0 1 Y N N N N N -18.590 8.385  25.663 -5.830 0.721  1.439  C14 RQF 29 
RQF F   F1  F  0 1 N N N N N N -16.756 9.631  24.889 -7.894 1.862  1.177  F   RQF 30 
RQF C12 C22 C  0 1 Y N N N N N -16.459 7.342  25.250 -6.104 2.429  -0.228 C12 RQF 31 
RQF C11 C23 C  0 1 Y N N N N N -16.997 6.088  25.632 -4.772 2.239  -0.629 C11 RQF 32 
RQF C9  C24 C  0 1 Y N N N N N -18.003 3.637  26.340 -2.175 1.880  -1.423 C9  RQF 33 
RQF H1  H1  H  0 1 N N N N N N -22.879 8.477  30.465 3.361  1.340  -1.446 H1  RQF 34 
RQF H2  H2  H  0 1 N N N N N N -22.724 8.316  28.683 2.894  2.116  0.087  H2  RQF 35 
RQF H3  H3  H  0 1 N N N N N N -22.231 6.430  27.714 2.364  -0.607 1.930  H3  RQF 36 
RQF H4  H4  H  0 1 N N N N N N -23.643 5.867  28.670 1.713  1.024  1.660  H4  RQF 37 
RQF H5  H5  H  0 1 N N N N N N -22.475 3.891  27.881 -0.040 -0.739 2.108  H5  RQF 38 
RQF H6  H6  H  0 1 N N N N N N -15.224 4.940  25.258 -4.782 3.730  -2.186 H6  RQF 39 
RQF H7  H7  H  0 1 N N N N N N -20.163 7.159  26.367 -3.940 -0.233 1.584  H7  RQF 40 
RQF H8  H8  H  0 1 N N N N N N -22.034 2.270  33.535 0.619  -5.184 -1.596 H8  RQF 41 
RQF H9  H9  H  0 1 N N N N N N -21.935 4.722  33.308 2.174  -3.356 -2.146 H9  RQF 42 
RQF H10 H10 H  0 1 N N N N N N -19.899 8.336  31.259 5.412  2.792  -0.318 H10 RQF 43 
RQF H11 H11 H  0 1 N N N N N N -19.102 7.588  28.528 6.915  1.493  1.690  H11 RQF 44 
RQF H12 H12 H  0 1 N N N N N N -18.300 7.107  30.062 7.426  0.858  0.107  H12 RQF 45 
RQF H13 H13 H  0 1 N N N N N N -16.940 8.635  28.635 7.896  3.166  -0.667 H13 RQF 46 
RQF H14 H14 H  0 1 N N N N N N -18.205 9.893  28.844 7.385  3.801  0.915  H14 RQF 47 
RQF H15 H15 H  0 1 N N N N N N -16.334 10.231 30.410 9.691  1.860  0.437  H15 RQF 48 
RQF H16 H16 H  0 1 N N N N N N -17.853 9.841  31.286 9.853  3.596  0.794  H16 RQF 49 
RQF H17 H17 H  0 1 N N N N N N -16.587 8.583  31.077 9.180  2.495  2.019  H17 RQF 50 
RQF H18 H18 H  0 1 N N N N N N -22.429 1.885  29.300 -1.163 -2.778 1.450  H18 RQF 51 
RQF H19 H19 H  0 1 N N N N N N -20.921 4.623  26.390 -2.186 -0.684 0.545  H19 RQF 52 
RQF H20 H20 H  0 1 N N N N N N -19.192 9.282  25.655 -6.258 0.139  2.242  H20 RQF 53 
RQF H21 H21 H  0 1 N N N N N N -15.427 7.430  24.944 -6.721 3.166  -0.721 H21 RQF 54 
RQF H22 H22 H  0 1 N N N N N N -18.393 2.666  26.608 -1.155 1.758  -1.757 H22 RQF 55 
# 
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 
RQF F   C13 SING N N 1  
RQF C12 C13 DOUB Y N 2  
RQF C12 C11 SING Y N 3  
RQF C13 C14 SING Y N 4  
RQF C10 C11 DOUB Y N 5  
RQF C10 N3  SING Y N 6  
RQF C11 C16 SING Y N 7  
RQF C14 C15 DOUB Y N 8  
RQF N3  C9  DOUB Y N 9  
RQF C15 C16 SING Y N 10 
RQF C16 C8  DOUB Y N 11 
RQF C9  C8  SING Y N 12 
RQF C8  N2  SING N N 13 
RQF N2  C7  SING N N 14 
RQF C7  C6  SING N N 15 
RQF C7  O1  DOUB N N 16 
RQF C5  C6  SING N N 17 
RQF C5  N1  SING N N 18 
RQF C6  C17 SING N N 19 
RQF O   C3  DOUB N N 20 
RQF C1  C2  SING N N 21 
RQF C1  C   SING N N 22 
RQF C2  N   SING N N 23 
RQF C4  C3  SING N N 24 
RQF C4  N1  SING N N 25 
RQF C3  N   SING N N 26 
RQF N1  C23 SING N N 27 
RQF C17 C18 DOUB Y N 28 
RQF C17 C22 SING Y N 29 
RQF C18 C19 SING Y N 30 
RQF C23 C22 SING N N 31 
RQF C23 O2  DOUB N N 32 
RQF C22 C21 DOUB Y N 33 
RQF C19 CL  SING N N 34 
RQF C19 C20 DOUB Y N 35 
RQF C21 C20 SING Y N 36 
RQF C4  H1  SING N N 37 
RQF C4  H2  SING N N 38 
RQF C5  H3  SING N N 39 
RQF C5  H4  SING N N 40 
RQF C6  H5  SING N N 41 
RQF C10 H6  SING N N 42 
RQF C15 H7  SING N N 43 
RQF C20 H8  SING N N 44 
RQF C21 H9  SING N N 45 
RQF N   H10 SING N N 46 
RQF C2  H11 SING N N 47 
RQF C2  H12 SING N N 48 
RQF C1  H13 SING N N 49 
RQF C1  H14 SING N N 50 
RQF C   H15 SING N N 51 
RQF C   H16 SING N N 52 
RQF C   H17 SING N N 53 
RQF C18 H18 SING N N 54 
RQF N2  H19 SING N N 55 
RQF C14 H20 SING N N 56 
RQF C12 H21 SING N N 57 
RQF C9  H22 SING N N 58 
# 
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 
RQF SMILES           ACDLabs              12.01 "Fc1ccc2c(c1)cncc2NC(=O)C1CN(CC(=O)NCCC)C(=O)c2ccc(Cl)cc21"                                                                                                                                 
RQF InChI            InChI                1.06  "InChI=1S/C24H22ClFN4O3/c1-2-7-28-22(31)13-30-12-20(19-9-15(25)3-5-18(19)24(30)33)23(32)29-21-11-27-10-14-8-16(26)4-6-17(14)21/h3-6,8-11,20H,2,7,12-13H2,1H3,(H,28,31)(H,29,32)/t20-/m1/s1" 
RQF InChIKey         InChI                1.06  GHTWIRSPUGHMTO-HXUWFJFHSA-N                                                                                                                                                                 
RQF SMILES_CANONICAL CACTVS               3.385 "CCCNC(=O)CN1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c4cc(Cl)ccc4C1=O"                                                                                                                              
RQF SMILES           CACTVS               3.385 "CCCNC(=O)CN1C[CH](C(=O)Nc2cncc3cc(F)ccc23)c4cc(Cl)ccc4C1=O"                                                                                                                                
RQF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCNC(=O)CN1C[C@H](c2cc(ccc2C1=O)Cl)C(=O)Nc3cncc4c3ccc(c4)F"                                                                                                                               
RQF SMILES           "OpenEye OEToolkits" 2.0.7 "CCCNC(=O)CN1CC(c2cc(ccc2C1=O)Cl)C(=O)Nc3cncc4c3ccc(c4)F"                                                                                                                                   
# 
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 
RQF "SYSTEMATIC NAME" ACDLabs              12.01 "(4S)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(propylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide"                          
RQF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(4~{S})-6-chloranyl-~{N}-(7-fluoranylisoquinolin-4-yl)-1-oxidanylidene-2-[2-oxidanylidene-2-(propylamino)ethyl]-3,4-dihydroisoquinoline-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 
RQF "Create component" 2023-08-22 RCSB 
RQF "Initial release"  2023-11-08 RCSB 
# 
