data_QSF
# 
_chem_comp.id                                    QSF 
_chem_comp.name                                  "(3S)-5-chloro-N-(isoquinolin-4-yl)-3-methyl-2-oxo-2,3-dihydro-1H-indole-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H14 Cl N3 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                        351.786 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QSF 
_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        7GK1 
_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 
QSF N1  N1  N  0 1 Y N N N N N -16.663 4.099 25.643 2.992  -2.032 1.731  N1  QSF 1  
QSF C4  C1  C  0 1 Y N N N N N -17.933 4.071 26.072 2.038  -1.227 1.287  C4  QSF 2  
QSF C5  C2  C  0 1 Y N N N N N -16.136 5.284 25.365 4.234  -1.964 1.311  C5  QSF 3  
QSF C6  C3  C  0 1 Y N N N N N -16.836 6.512 25.471 4.604  -1.008 0.352  C6  QSF 4  
QSF C7  C4  C  0 1 Y N N N N N -16.258 7.767 25.150 5.921  -0.903 -0.124 C7  QSF 5  
QSF C8  C5  C  0 1 Y N N N N N -16.991 8.916 25.246 6.224  0.043  -1.056 C8  QSF 6  
QSF C10 C6  C  0 1 Y N N N N N -18.908 7.691 25.990 3.960  0.834  -1.108 C10 QSF 7  
QSF C13 C7  C  0 1 Y N N N N N -22.354 5.385 30.935 -3.111 1.284  0.755  C13 QSF 8  
QSF C15 C8  C  0 1 Y N N N N N -22.667 3.432 32.275 -5.004 -0.193 0.644  C15 QSF 9  
QSF C17 C9  C  0 1 Y N N N N N -22.140 3.216 29.916 -3.076 -0.622 -0.711 C17 QSF 10 
QSF CL  CL1 CL 0 0 N N N N N N -22.300 0.925 31.328 -5.125 -2.379 -0.951 CL  QSF 11 
QSF C16 C10 C  0 1 Y N N N N N -22.403 2.656 31.154 -4.350 -0.970 -0.296 C16 QSF 12 
QSF C14 C11 C  0 1 Y N N N N N -22.653 4.812 32.168 -4.393 0.928  1.168  C14 QSF 13 
QSF C18 C12 C  0 1 Y N N N N N -22.092 4.600 29.818 -2.465 0.495  -0.189 C18 QSF 14 
QSF N2  N2  N  0 1 N N N N N N -22.273 6.731 30.586 -2.293 2.349  1.135  N2  QSF 15 
QSF C12 C13 C  0 1 N N N N N N -21.931 6.899 29.285 -1.113 2.338  0.493  C12 QSF 16 
QSF O1  O1  O  0 1 N N N N N N -21.767 7.967 28.712 -0.212 3.140  0.627  O1  QSF 17 
QSF C1  C14 C  0 1 N N S N N N -21.747 5.501 28.654 -1.115 1.134  -0.424 C1  QSF 18 
QSF C   C15 C  0 1 N N N N N N -22.772 5.350 27.505 -0.978 1.572  -1.884 C   QSF 19 
QSF C2  C16 C  0 1 N N N N N N -20.247 5.362 28.202 -0.008 0.183  -0.050 C2  QSF 20 
QSF O   O2  O  0 1 N N N N N N -19.363 5.503 29.037 -0.273 -0.946 0.306  O   QSF 21 
QSF N   N3  N  0 1 N N N N N N -20.005 5.166 26.883 1.276  0.586  -0.112 N   QSF 22 
QSF C3  C17 C  0 1 Y N N N N N -18.746 5.194 26.252 2.295  -0.254 0.344  C3  QSF 23 
QSF C11 C18 C  0 1 Y N N N N N -18.190 6.468 25.912 3.612  -0.127 -0.150 C11 QSF 24 
QSF C9  C19 C  0 1 Y N N N N N -18.315 8.877 25.662 5.248  0.908  -1.546 C9  QSF 25 
QSF H1  H1  H  0 1 N N N N N N -18.361 3.105 26.296 1.035  -1.335 1.673  H1  QSF 26 
QSF H2  H2  H  0 1 N N N N N N -15.108 5.315 25.037 4.973  -2.645 1.706  H2  QSF 27 
QSF H3  H3  H  0 1 N N N N N N -15.229 7.815 24.827 6.688  -1.566 0.248  H3  QSF 28 
QSF H4  H4  H  0 1 N N N N N N -16.536 9.863 24.996 7.237  0.123  -1.420 H4  QSF 29 
QSF H5  H5  H  0 1 N N N N N N -19.938 7.683 26.314 3.213  1.510  -1.497 H5  QSF 30 
QSF H6  H6  H  0 1 N N N N N N -22.882 2.962 33.223 -5.998 -0.464 0.968  H6  QSF 31 
QSF H7  H7  H  0 1 N N N N N N -21.976 2.593 29.049 -2.562 -1.226 -1.444 H7  QSF 32 
QSF H8  H8  H  0 1 N N N N N N -22.870 5.432 33.025 -4.910 1.530  1.901  H8  QSF 33 
QSF H9  H9  H  0 1 N N N N N N -22.447 7.484 31.220 -2.548 3.021  1.787  H9  QSF 34 
QSF H10 H10 H  0 1 N N N N N N -23.791 5.460 27.905 -0.029 2.091  -2.019 H10 QSF 35 
QSF H11 H11 H  0 1 N N N N N N -22.590 6.126 26.747 -1.008 0.695  -2.531 H11 QSF 36 
QSF H12 H12 H  0 1 N N N N N N -22.664 4.356 27.046 -1.798 2.241  -2.141 H12 QSF 37 
QSF H13 H13 H  0 1 N N N N N N -20.798 4.984 26.301 1.493  1.460  -0.472 H13 QSF 38 
QSF H14 H14 H  0 1 N N N N N N -18.882 9.794 25.727 5.517  1.649  -2.284 H14 QSF 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 
QSF C7  C8  DOUB Y N 1  
QSF C7  C6  SING Y N 2  
QSF C8  C9  SING Y N 3  
QSF C5  C6  DOUB Y N 4  
QSF C5  N1  SING Y N 5  
QSF C6  C11 SING Y N 6  
QSF N1  C4  DOUB Y N 7  
QSF C9  C10 DOUB Y N 8  
QSF C11 C10 SING Y N 9  
QSF C11 C3  DOUB Y N 10 
QSF C4  C3  SING Y N 11 
QSF C3  N   SING N N 12 
QSF N   C2  SING N N 13 
QSF C   C1  SING N N 14 
QSF C2  C1  SING N N 15 
QSF C2  O   DOUB N N 16 
QSF C1  C12 SING N N 17 
QSF C1  C18 SING N N 18 
QSF O1  C12 DOUB N N 19 
QSF C12 N2  SING N N 20 
QSF C18 C17 DOUB Y N 21 
QSF C18 C13 SING Y N 22 
QSF C17 C16 SING Y N 23 
QSF N2  C13 SING N N 24 
QSF C13 C14 DOUB Y N 25 
QSF C16 CL  SING N N 26 
QSF C16 C15 DOUB Y N 27 
QSF C14 C15 SING Y N 28 
QSF C4  H1  SING N N 29 
QSF C5  H2  SING N N 30 
QSF C7  H3  SING N N 31 
QSF C8  H4  SING N N 32 
QSF C10 H5  SING N N 33 
QSF C15 H6  SING N N 34 
QSF C17 H7  SING N N 35 
QSF C14 H8  SING N N 36 
QSF N2  H9  SING N N 37 
QSF C   H10 SING N N 38 
QSF C   H11 SING N N 39 
QSF C   H12 SING N N 40 
QSF N   H13 SING N N 41 
QSF C9  H14 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 
QSF SMILES           ACDLabs              12.01 "Clc1cc2c(cc1)NC(=O)C2(C)C(=O)Nc1cncc2ccccc21"                                                                                                  
QSF InChI            InChI                1.06  "InChI=1S/C19H14ClN3O2/c1-19(14-8-12(20)6-7-15(14)22-17(19)24)18(25)23-16-10-21-9-11-4-2-3-5-13(11)16/h2-10H,1H3,(H,22,24)(H,23,25)/t19-/m0/s1" 
QSF InChIKey         InChI                1.06  FZPBWXZGXXKTLK-IBGZPJMESA-N                                                                                                                     
QSF SMILES_CANONICAL CACTVS               3.385 "C[C@]1(C(=O)Nc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34"                                                                                               
QSF SMILES           CACTVS               3.385 "C[C]1(C(=O)Nc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34"                                                                                                
QSF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@]1(c2cc(ccc2NC1=O)Cl)C(=O)Nc3cncc4c3cccc4"                                                                                                
QSF SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(c2cc(ccc2NC1=O)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 
QSF "SYSTEMATIC NAME" ACDLabs              12.01 "(3S)-5-chloro-N-(isoquinolin-4-yl)-3-methyl-2-oxo-2,3-dihydro-1H-indole-3-carboxamide"         
QSF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{S})-5-chloranyl-~{N}-isoquinolin-4-yl-3-methyl-2-oxidanylidene-1~{H}-indole-3-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 
QSF "Create component" 2023-08-21 RCSB 
QSF "Initial release"  2023-11-08 RCSB 
# 
