data_A1JGD
# 
_chem_comp.id                                    A1JGD 
_chem_comp.name                                  "(4~{R})-~{N}-(3,4-dipropoxyphenyl)-2-oxidanylidene-3,4-dihydro-1~{H}-quinoline-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H26 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-11 
_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                        382.453 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JGD 
_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        9RI1 
_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 
A1JGD N1  N1  N 0 1 N N N N N N -16.464 -5.910  -25.711 4.323  0.915  1.352  N1  A1JGD 1  
A1JGD C4  C1  C 0 1 N N R N N N -19.202 -5.169  -25.514 3.082  -1.292 0.073  C4  A1JGD 2  
A1JGD C5  C2  C 0 1 N N N N N N -19.567 -4.916  -26.963 1.744  -0.638 -0.162 C5  A1JGD 3  
A1JGD C6  C3  C 0 1 Y N N N N N -21.515 -4.284  -28.356 -0.601 -0.523 0.232  C6  A1JGD 4  
A1JGD C7  C4  C 0 1 Y N N N N N -22.643 -3.489  -28.237 -0.643 0.865  0.248  C7  A1JGD 5  
A1JGD C8  C5  C 0 1 Y N N N N N -23.331 -3.163  -29.402 -1.853 1.522  0.128  C8  A1JGD 6  
A1JGD C10 C6  C 0 1 Y N N N N N -21.885 -4.545  -30.732 -2.988 -0.594 -0.016 C10 A1JGD 7  
A1JGD C13 C7  C 0 1 N N N N N N -19.898 -4.650  -34.385 -5.289 -4.879 -0.306 C13 A1JGD 8  
A1JGD C15 C8  C 0 1 N N N N N N -24.725 -2.417  -31.797 -4.182 2.874  -0.109 C15 A1JGD 9  
A1JGD C17 C9  C 0 1 N N N N N N -26.706 -1.813  -33.086 -5.567 4.950  -0.232 C17 A1JGD 10 
A1JGD C20 C10 C 0 1 Y N N N N N -19.233 -8.960  -24.967 5.561  -0.070 -2.500 C20 A1JGD 11 
A1JGD C21 C11 C 0 1 Y N N N N N -17.868 -9.254  -25.068 6.141  0.999  -1.842 C21 A1JGD 12 
A1JGD C22 C12 C 0 1 Y N N N N N -16.954 -8.244  -25.283 5.734  1.329  -0.565 C22 A1JGD 13 
A1JGD O1  O1  O 0 1 N N N N N N -15.920 -3.792  -26.071 3.287  0.327  3.216  O1  A1JGD 14 
A1JGD C1  C13 C 0 1 N N N N N N -16.726 -4.613  -25.698 3.655  0.020  2.102  C1  A1JGD 15 
A1JGD C2  C14 C 0 1 Y N N N N N -17.360 -6.922  -25.408 4.740  0.586  0.059  C2  A1JGD 16 
A1JGD C3  C15 C 0 1 Y N N N N N -18.738 -6.608  -25.334 4.160  -0.486 -0.604 C3  A1JGD 17 
A1JGD N2  N2  N 0 1 N N N N N N -20.874 -4.589  -27.138 0.627  -1.187 0.354  N2  A1JGD 18 
A1JGD C9  C16 C 0 1 Y N N N N N -21.185 -4.854  -29.579 -1.775 -1.252 0.099  C9  A1JGD 19 
A1JGD O2  O2  O 0 1 N N N N N N -21.601 -4.937  -31.979 -4.138 -1.306 -0.150 O2  A1JGD 20 
A1JGD C11 C17 C 0 1 N N N N N N -20.402 -5.796  -32.116 -4.024 -2.730 -0.148 C11 A1JGD 21 
A1JGD C12 C18 C 0 1 N N N N N N -20.174 -6.017  -33.731 -5.412 -3.354 -0.309 C12 A1JGD 22 
A1JGD C14 C19 C 0 1 Y N N N N N -22.949 -3.671  -30.652 -3.026 0.797  -0.010 C14 A1JGD 23 
A1JGD O3  O3  O 0 1 N N N N N N -23.645 -3.478  -31.870 -4.217 1.446  -0.123 O3  A1JGD 24 
A1JGD C16 C20 C 0 1 N N N N N N -25.374 -2.482  -33.131 -5.604 3.420  -0.246 C16 A1JGD 25 
A1JGD O4  O4  O 0 1 N N N N N N -18.752 -4.978  -27.892 1.674  0.382  -0.814 O4  A1JGD 26 
A1JGD C18 C21 C 0 1 N N N N N N -18.073 -4.204  -25.159 3.360  -1.358 1.574  C18 A1JGD 27 
A1JGD C19 C22 C 0 1 Y N N N N N -19.647 -7.650  -25.114 4.571  -0.812 -1.882 C19 A1JGD 28 
A1JGD H1  H1  H 0 1 N N N N N N -15.536 -6.184  -25.962 4.513  1.797  1.710  H1  A1JGD 29 
A1JGD H2  H2  H 0 1 N N N N N N -20.072 -4.975  -24.870 3.070  -2.301 -0.340 H2  A1JGD 30 
A1JGD H4  H3  H 0 1 N N N N N N -22.977 -3.134  -27.273 0.270  1.431  0.356  H4  A1JGD 31 
A1JGD H5  H4  H 0 1 N N N N N N -24.182 -2.501  -29.342 -1.884 2.601  0.141  H5  A1JGD 32 
A1JGD H11 H5  H 0 1 N N N N N N -19.744 -4.784  -35.466 -6.278 -5.323 -0.421 H11 A1JGD 33 
A1JGD H12 H6  H 0 1 N N N N N N -20.757 -3.983  -34.217 -4.652 -5.194 -1.133 H12 A1JGD 34 
A1JGD H13 H7  H 0 1 N N N N N N -18.996 -4.205  -33.939 -4.850 -5.207 0.636  H13 A1JGD 35 
A1JGD H15 H8  H 0 1 N N N N N N -24.287 -1.423  -31.622 -3.749 3.218  0.830  H15 A1JGD 36 
A1JGD H14 H9  H 0 1 N N N N N N -25.446 -2.646  -30.999 -3.574 3.230  -0.941 H14 A1JGD 37 
A1JGD H18 H10 H 0 1 N N N N N N -27.178 -1.867  -34.078 -6.580 5.339  -0.329 H18 A1JGD 38 
A1JGD H19 H11 H 0 1 N N N N N N -27.346 -2.319  -32.348 -5.134 5.294  0.708  H19 A1JGD 39 
A1JGD H20 H12 H 0 1 N N N N N N -26.577 -0.759  -32.798 -4.959 5.306  -1.063 H20 A1JGD 40 
A1JGD H24 H13 H 0 1 N N N N N N -19.951 -9.744  -24.777 5.881  -0.326 -3.500 H24 A1JGD 41 
A1JGD H25 H14 H 0 1 N N N N N N -17.530 -10.276 -24.977 6.913  1.577  -2.329 H25 A1JGD 42 
A1JGD H26 H15 H 0 1 N N N N N N -15.904 -8.485  -25.355 6.188  2.164  -0.051 H26 A1JGD 43 
A1JGD H3  H16 H 0 1 N N N N N N -21.442 -4.562  -26.315 0.672  -2.042 0.810  H3  A1JGD 44 
A1JGD H6  H17 H 0 1 N N N N N N -20.364 -5.554  -29.631 -1.743 -2.331 0.095  H6  A1JGD 45 
A1JGD H8  H18 H 0 1 N N N N N N -20.568 -6.763  -31.619 -3.386 -3.045 -0.975 H8  A1JGD 46 
A1JGD H7  H19 H 0 1 N N N N N N -19.526 -5.301  -31.672 -3.585 -3.058 0.794  H7  A1JGD 47 
A1JGD H10 H20 H 0 1 N N N N N N -21.076 -6.463  -34.174 -5.850 -3.026 -1.251 H10 A1JGD 48 
A1JGD H9  H21 H 0 1 N N N N N N -19.316 -6.685  -33.895 -6.049 -3.039 0.518  H9  A1JGD 49 
A1JGD H17 H22 H 0 1 N N N N N N -25.505 -3.535  -33.421 -6.037 3.076  -1.186 H17 A1JGD 50 
A1JGD H16 H23 H 0 1 N N N N N N -24.737 -1.975  -33.871 -6.212 3.064  0.585  H16 A1JGD 51 
A1JGD H21 H24 H 0 1 N N N N N N -18.003 -4.142  -24.063 2.487  -1.763 2.087  H21 A1JGD 52 
A1JGD H22 H25 H 0 1 N N N N N N -18.323 -3.214  -25.567 4.217  -2.007 1.756  H22 A1JGD 53 
A1JGD H23 H26 H 0 1 N N N N N N -20.701 -7.423  -25.058 4.120  -1.647 -2.398 H23 A1JGD 54 
# 
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 
A1JGD C13 C12 SING N N 1  
A1JGD C12 C11 SING N N 2  
A1JGD C16 C17 SING N N 3  
A1JGD C16 C15 SING N N 4  
A1JGD C11 O2  SING N N 5  
A1JGD O2  C10 SING N N 6  
A1JGD O3  C15 SING N N 7  
A1JGD O3  C14 SING N N 8  
A1JGD C10 C14 DOUB Y N 9  
A1JGD C10 C9  SING Y N 10 
A1JGD C14 C8  SING Y N 11 
A1JGD C9  C6  DOUB Y N 12 
A1JGD C8  C7  DOUB Y N 13 
A1JGD C6  C7  SING Y N 14 
A1JGD C6  N2  SING N N 15 
A1JGD O4  C5  DOUB N N 16 
A1JGD N2  C5  SING N N 17 
A1JGD C5  C4  SING N N 18 
A1JGD O1  C1  DOUB N N 19 
A1JGD N1  C1  SING N N 20 
A1JGD N1  C2  SING N N 21 
A1JGD C1  C18 SING N N 22 
A1JGD C4  C3  SING N N 23 
A1JGD C4  C18 SING N N 24 
A1JGD C2  C3  DOUB Y N 25 
A1JGD C2  C22 SING Y N 26 
A1JGD C3  C19 SING Y N 27 
A1JGD C22 C21 DOUB Y N 28 
A1JGD C19 C20 DOUB Y N 29 
A1JGD C21 C20 SING Y N 30 
A1JGD N1  H1  SING N N 31 
A1JGD C4  H2  SING N N 32 
A1JGD C7  H4  SING N N 33 
A1JGD C8  H5  SING N N 34 
A1JGD C13 H11 SING N N 35 
A1JGD C13 H12 SING N N 36 
A1JGD C13 H13 SING N N 37 
A1JGD C15 H15 SING N N 38 
A1JGD C15 H14 SING N N 39 
A1JGD C17 H18 SING N N 40 
A1JGD C17 H19 SING N N 41 
A1JGD C17 H20 SING N N 42 
A1JGD C20 H24 SING N N 43 
A1JGD C21 H25 SING N N 44 
A1JGD C22 H26 SING N N 45 
A1JGD N2  H3  SING N N 46 
A1JGD C9  H6  SING N N 47 
A1JGD C11 H8  SING N N 48 
A1JGD C11 H7  SING N N 49 
A1JGD C12 H10 SING N N 50 
A1JGD C12 H9  SING N N 51 
A1JGD C16 H17 SING N N 52 
A1JGD C16 H16 SING N N 53 
A1JGD C18 H21 SING N N 54 
A1JGD C18 H22 SING N N 55 
A1JGD C19 H23 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 
A1JGD InChI            InChI                1.06  "InChI=1S/C22H26N2O4/c1-3-11-27-19-10-9-15(13-20(19)28-12-4-2)23-22(26)17-14-21(25)24-18-8-6-5-7-16(17)18/h5-10,13,17H,3-4,11-12,14H2,1-2H3,(H,23,26)(H,24,25)/t17-/m1/s1" 
A1JGD InChIKey         InChI                1.06  XUDBSYQVOOKJKF-QGZVFWFLSA-N                                                                                                                                                
A1JGD SMILES_CANONICAL CACTVS               3.385 "CCCOc1ccc(NC(=O)[C@@H]2CC(=O)Nc3ccccc23)cc1OCCC"                                                                                                                          
A1JGD SMILES           CACTVS               3.385 "CCCOc1ccc(NC(=O)[CH]2CC(=O)Nc3ccccc23)cc1OCCC"                                                                                                                            
A1JGD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCOc1ccc(cc1OCCC)NC(=O)[C@@H]2CC(=O)Nc3c2cccc3"                                                                                                                          
A1JGD SMILES           "OpenEye OEToolkits" 2.0.7 "CCCOc1ccc(cc1OCCC)NC(=O)C2CC(=O)Nc3c2cccc3"                                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1JGD 
_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}-(3,4-dipropoxyphenyl)-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 
A1JGD "Create component" 2025-06-11 PDBE 
A1JGD "Initial release"  2025-07-09 RCSB 
# 
