data_A1JGK
# 
_chem_comp.id                                    A1JGK 
_chem_comp.name                                  "(4~{R})-~{N}-[2-(1-benzothiophen-3-yl)ethyl]-7-fluoranyl-2-oxidanylidene-3,4-dihydro-1~{H}-quinoline-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H17 F N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-12 
_chem_comp.pdbx_modified_date                    2025-07-04 
_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                        368.425 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JGK 
_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        9RIX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1JGK C10  C1  C 0 1 Y N N N N N -17.243 -8.738  -25.513 -5.378 -0.226 1.050  C10  A1JGK 1  
A1JGK N12  N1  N 0 1 N N N N N N -16.748 -6.383  -25.667 -3.939 1.660  0.593  N12  A1JGK 2  
A1JGK C13  C2  C 0 1 N N N N N N -17.072 -5.080  -25.551 -3.189 2.329  -0.301 C13  A1JGK 3  
A1JGK C17  C3  C 0 1 N N N N N N -23.208 -4.338  -28.703 2.350  0.979  -1.024 C17  A1JGK 4  
A1JGK C21  C4  C 0 1 Y N N N N N -25.236 -2.952  -31.600 5.553  -0.281 0.556  C21  A1JGK 5  
A1JGK C22  C5  C 0 1 Y N N N N N -24.965 -3.539  -30.383 4.432  -0.379 -0.272 C22  A1JGK 6  
A1JGK C24  C6  C 0 1 Y N N N N N -27.373 -3.876  -29.992 5.122  -2.591 -0.921 C24  A1JGK 7  
A1JGK C26  C7  C 0 1 Y N N N N N -26.566 -2.817  -32.028 6.452  -1.349 0.636  C26  A1JGK 8  
A1JGK O01  O1  O 0 1 N N N N N N -18.886 -5.590  -28.010 -1.244 -0.514 0.532  O01  A1JGK 9  
A1JGK C02  C8  C 0 1 N N N N N N -19.755 -5.229  -27.270 -1.216 0.036  -0.549 C02  A1JGK 10 
A1JGK C03  C9  C 0 1 N N R N N N -19.579 -5.485  -25.734 -2.483 0.191  -1.349 C03  A1JGK 11 
A1JGK C04  C10 C 0 1 N N N N N N -18.824 -4.795  -25.218 -2.758 1.676  -1.587 C04  A1JGK 12 
A1JGK C05  C11 C 0 1 Y N N N N N -19.114 -7.072  -25.607 -3.633 -0.420 -0.592 C05  A1JGK 13 
A1JGK C06  C12 C 0 1 Y N N N N N -20.045 -8.124  -25.549 -4.006 -1.727 -0.833 C06  A1JGK 14 
A1JGK C07  C13 C 0 1 Y N N N N N -19.578 -9.497  -25.457 -5.061 -2.286 -0.135 C07  A1JGK 15 
A1JGK C08  C14 C 0 1 Y N N N N N -18.170 -9.796  -25.436 -5.747 -1.536 0.805  C08  A1JGK 16 
A1JGK F09  F1  F 0 1 N N N N N N -17.677 -11.092 -25.385 -6.778 -2.085 1.485  F09  A1JGK 17 
A1JGK C11  C15 C 0 1 Y N N N N N -17.706 -7.394  -25.585 -4.318 0.336  0.350  C11  A1JGK 18 
A1JGK O14  O2  O 0 1 N N N N N N -16.215 -4.259  -25.730 -2.856 3.472  -0.069 O14  A1JGK 19 
A1JGK N15  N2  N 0 1 N N N N N N -20.837 -4.631  -28.084 -0.051 0.510  -1.033 N15  A1JGK 20 
A1JGK C16  C16 C 0 1 N N N N N N -22.066 -3.995  -27.744 1.181  0.360  -0.254 C16  A1JGK 21 
A1JGK C18  C17 C 0 1 Y N N N N N -23.591 -3.618  -30.028 3.617  0.824  -0.223 C18  A1JGK 22 
A1JGK C19  C18 C 0 1 Y N N N N N -22.733 -3.117  -30.992 4.072  1.770  0.574  C19  A1JGK 23 
A1JGK S20  S1  S 0 1 Y N N N N N -23.708 -2.518  -32.323 5.558  1.281  1.365  S20  A1JGK 24 
A1JGK C23  C19 C 0 1 Y N N N N N -26.053 -4.002  -29.573 4.234  -1.564 -1.013 C23  A1JGK 25 
A1JGK C25  C20 C 0 1 Y N N N N N -27.626 -3.286  -31.221 6.235  -2.492 -0.097 C25  A1JGK 26 
A1JGK H101 H1  H 0 0 N N N N N N -16.183 -8.946  -25.517 -5.916 0.361  1.780  H101 A1JGK 27 
A1JGK H121 H2  H 0 0 N N N N N N -15.791 -6.633  -25.816 -4.219 2.099  1.411  H121 A1JGK 28 
A1JGK H171 H4  H 0 0 N N N N N N -23.022 -5.382  -28.996 2.462  0.472  -1.983 H171 A1JGK 29 
A1JGK H172 H5  H 0 0 N N N N N N -24.116 -4.287  -28.085 2.154  2.037  -1.193 H172 A1JGK 30 
A1JGK H241 H6  H 0 0 N N N N N N -28.184 -4.230  -29.373 4.959  -3.493 -1.493 H241 A1JGK 31 
A1JGK H261 H7  H 0 0 N N N N N N -26.780 -2.352  -32.979 7.320  -1.276 1.275  H261 A1JGK 32 
A1JGK H031 H8  H 0 0 N N N N N N -20.584 -5.433  -25.289 -2.370 -0.315 -2.308 H031 A1JGK 33 
A1JGK H041 H9  H 0 1 N N N N N N -19.055 -3.765  -25.526 -3.548 1.784  -2.330 H2   A1JGK 34 
A1JGK H042 H10 H 0 0 N N N N N N -18.974 -4.895  -24.133 -1.851 2.159  -1.950 H042 A1JGK 35 
A1JGK H061 H12 H 0 0 N N N N N N -21.104 -7.912  -25.573 -3.473 -2.314 -1.566 H061 A1JGK 36 
A1JGK H071 H13 H 0 0 N N N N N N -20.296 -10.302 -25.404 -5.351 -3.309 -0.326 H071 A1JGK 37 
A1JGK H151 H14 H 0 0 N N N N N N -20.673 -4.684  -29.069 -0.027 0.951  -1.897 H151 A1JGK 38 
A1JGK H162 H15 H 0 0 N N N N N N -21.912 -2.906  -27.759 1.378  -0.699 -0.085 H162 A1JGK 39 
A1JGK H161 H16 H 0 0 N N N N N N -22.354 -4.310  -26.730 1.069  0.867  0.705  H161 A1JGK 40 
A1JGK H191 H17 H 0 0 N N N N N N -21.655 -3.098  -30.935 3.588  2.724  0.725  H191 A1JGK 41 
A1JGK H231 H18 H 0 0 N N N N N N -25.843 -4.458  -28.617 3.372  -1.656 -1.657 H231 A1JGK 42 
A1JGK H251 H19 H 0 0 N N N N N N -28.645 -3.184  -31.565 6.932  -3.314 -0.032 H251 A1JGK 43 
# 
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 
A1JGK C10 C08  DOUB Y N 1  
A1JGK C10 C11  SING Y N 2  
A1JGK N12 C13  SING N N 3  
A1JGK N12 C11  SING N N 4  
A1JGK C13 O14  DOUB N N 5  
A1JGK C17 C16  SING N N 6  
A1JGK C17 C18  SING N N 7  
A1JGK C21 C22  DOUB Y N 8  
A1JGK C21 C26  SING Y N 9  
A1JGK C21 S20  SING Y N 10 
A1JGK C22 C18  SING Y N 11 
A1JGK C22 C23  SING Y N 12 
A1JGK C24 C23  DOUB Y N 13 
A1JGK C24 C25  SING Y N 14 
A1JGK C26 C25  DOUB Y N 15 
A1JGK O01 C02  DOUB N N 16 
A1JGK C02 C03  SING N N 17 
A1JGK C02 N15  SING N N 18 
A1JGK C03 C04  SING N N 19 
A1JGK C03 C05  SING N N 20 
A1JGK C05 C06  SING Y N 21 
A1JGK C05 C11  DOUB Y N 22 
A1JGK C06 C07  DOUB Y N 23 
A1JGK C07 C08  SING Y N 24 
A1JGK C08 F09  SING N N 25 
A1JGK N15 C16  SING N N 26 
A1JGK C18 C19  DOUB Y N 27 
A1JGK C19 S20  SING Y N 28 
A1JGK C10 H101 SING N N 29 
A1JGK N12 H121 SING N N 30 
A1JGK C17 H171 SING N N 31 
A1JGK C17 H172 SING N N 32 
A1JGK C24 H241 SING N N 33 
A1JGK C26 H261 SING N N 34 
A1JGK C03 H031 SING N N 35 
A1JGK C04 H041 SING N N 36 
A1JGK C04 H042 SING N N 37 
A1JGK C06 H061 SING N N 38 
A1JGK C07 H071 SING N N 39 
A1JGK N15 H151 SING N N 40 
A1JGK C16 H162 SING N N 41 
A1JGK C16 H161 SING N N 42 
A1JGK C19 H191 SING N N 43 
A1JGK C23 H231 SING N N 44 
A1JGK C25 H251 SING N N 45 
A1JGK C04 C13  SING N N 46 
# 
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 
A1JGK InChI            InChI                1.06  "InChI=1S/C20H17FN2O2S/c21-13-5-6-15-16(10-19(24)23-17(15)9-13)20(25)22-8-7-12-11-26-18-4-2-1-3-14(12)18/h1-6,9,11,16H,7-8,10H2,(H,22,25)(H,23,24)/t16-/m1/s1" 
A1JGK InChIKey         InChI                1.06  LVJKCNKRPTXXRR-MRXNPFEDSA-N                                                                                                                                    
A1JGK SMILES_CANONICAL CACTVS               3.385 "Fc1ccc2[C@@H](CC(=O)Nc2c1)C(=O)NCCc3csc4ccccc34"                                                                                                              
A1JGK SMILES           CACTVS               3.385 "Fc1ccc2[CH](CC(=O)Nc2c1)C(=O)NCCc3csc4ccccc34"                                                                                                                
A1JGK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(cs2)CCNC(=O)[C@@H]3CC(=O)Nc4c3ccc(c4)F"                                                                                                          
A1JGK SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(cs2)CCNC(=O)C3CC(=O)Nc4c3ccc(c4)F"                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1JGK 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(4~{R})-~{N}-[2-(1-benzothiophen-3-yl)ethyl]-7-fluoranyl-2-oxidanylidene-3,4-dihydro-1~{H}-quinoline-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 
A1JGK "Create component" 2025-06-12 PDBE 
A1JGK "Initial release"  2025-07-09 RCSB 
# 
