data_A1IDQ
# 
_chem_comp.id                                    A1IDQ 
_chem_comp.name                                  "3-ethyl-~{N}-(8-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)pyridine-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H19 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-06 
_chem_comp.pdbx_modified_date                    2025-11-14 
_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                        309.362 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IDQ 
_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        9FLD 
_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 
A1IDQ N1  N1  N 0 1 N N N N N N 438.767 -144.316 125.359 0.928  -1.093 -0.180 N1  A1IDQ 1  
A1IDQ C4  C1  C 0 1 Y N N N N N 441.787 -144.920 122.468 5.087  -1.619 -0.903 C4  A1IDQ 2  
A1IDQ C5  C2  C 0 1 Y N N N N N 441.026 -144.455 123.548 3.730  -1.488 -0.681 C5  A1IDQ 3  
A1IDQ C6  C3  C 0 1 Y N N N N N 439.839 -143.732 123.280 3.233  -0.264 -0.221 C6  A1IDQ 4  
A1IDQ C7  C4  C 0 1 N N N N N N 438.983 -143.298 124.442 1.786  -0.076 0.032  C7  A1IDQ 5  
A1IDQ C8  C5  C 0 1 Y N N N N N 438.045 -144.329 126.578 -0.450 -0.885 -0.047 C8  A1IDQ 6  
A1IDQ C10 C6  C 0 1 Y N N N N N 437.211 -145.627 128.423 -2.624 -1.701 0.556  C10 A1IDQ 7  
A1IDQ C13 C7  C 0 1 Y N N N N N 436.589 -143.293 128.224 -2.361 0.549  -0.253 C13 A1IDQ 8  
A1IDQ C15 C8  C 0 1 N N N N N N 435.795 -142.124 128.728 -2.965 1.879  -0.622 C15 A1IDQ 9  
A1IDQ C17 C9  C 0 1 N N N N N N 435.327 -143.528 130.760 -5.154 0.747  -0.313 C17 A1IDQ 10 
A1IDQ O1  O1  O 0 1 N N N N N N 434.725 -143.708 131.800 -6.347 0.923  -0.182 O1  A1IDQ 11 
A1IDQ N2  N2  N 0 1 N N N N N N 435.746 -144.618 130.065 -4.555 -0.265 0.341  N2  A1IDQ 12 
A1IDQ C12 C10 C 0 1 Y N N N N N 436.519 -144.521 128.902 -3.176 -0.474 0.214  C12 A1IDQ 13 
A1IDQ C11 C11 C 0 1 N N N N N N 437.148 -146.931 129.129 -3.508 -2.811 1.063  C11 A1IDQ 14 
A1IDQ C9  C12 C 0 1 Y N N N N N 437.972 -145.526 127.279 -1.265 -1.906 0.426  C9  A1IDQ 15 
A1IDQ C16 C13 C 0 1 N N N N N N 435.676 -142.155 130.231 -4.361 1.662  -1.207 C16 A1IDQ 16 
A1IDQ C14 C14 C 0 1 Y N N N N N 437.353 -143.184 127.069 -1.003 0.344  -0.384 C14 A1IDQ 17 
A1IDQ O   O2  O 0 1 N N N N N N 438.500 -142.192 124.537 1.373  0.995  0.431  O   A1IDQ 18 
A1IDQ C2  C15 C 0 1 Y N N N N N 439.471 -143.474 121.953 4.141  0.778  -0.008 C2  A1IDQ 19 
A1IDQ C1  C16 C 0 1 N N N N N N 438.299 -142.659 121.556 3.664  2.119  0.487  C1  A1IDQ 20 
A1IDQ C   C17 C 0 1 N N N N N N 438.725 -141.200 121.445 3.565  2.093  2.014  C   A1IDQ 21 
A1IDQ N   N3  N 0 1 Y N N N N N 441.428 -144.699 121.169 5.909  -0.613 -0.684 N   A1IDQ 22 
A1IDQ C3  C18 C 0 1 Y N N N N N 440.305 -143.996 120.943 5.482  0.559  -0.256 C3  A1IDQ 23 
A1IDQ H1  H1  H 0 1 N N N N N N 439.193 -145.188 125.119 1.264  -1.969 -0.428 H1  A1IDQ 24 
A1IDQ H2  H2  H 0 1 N N N N N N 442.692 -145.474 122.670 5.479  -2.561 -1.258 H2  A1IDQ 25 
A1IDQ H3  H3  H 0 1 N N N N N N 441.338 -144.644 124.564 3.062  -2.318 -0.859 H3  A1IDQ 26 
A1IDQ H4  H4  H 0 1 N N N N N N 436.297 -141.193 128.427 -3.036 2.505  0.267  H4  A1IDQ 27 
A1IDQ H5  H5  H 0 1 N N N N N N 434.788 -142.157 128.287 -2.334 2.371  -1.362 H5  A1IDQ 28 
A1IDQ H6  H6  H 0 1 N N N N N N 435.492 -145.526 130.398 -5.082 -0.854 0.903  H6  A1IDQ 29 
A1IDQ H7  H7  H 0 1 N N N N N N 437.956 -146.985 129.874 -3.859 -3.409 0.222  H7  A1IDQ 30 
A1IDQ H8  H8  H 0 1 N N N N N N 436.176 -147.027 129.635 -2.941 -3.444 1.747  H8  A1IDQ 31 
A1IDQ H9  H9  H 0 1 N N N N N N 437.266 -147.748 128.402 -4.363 -2.384 1.587  H9  A1IDQ 32 
A1IDQ H10 H10 H 0 1 N N N N N N 438.518 -146.387 126.923 -0.835 -2.861 0.692  H10 A1IDQ 33 
A1IDQ H11 H11 H 0 1 N N N N N N 436.637 -141.844 130.667 -4.872 2.621  -1.288 H11 A1IDQ 34 
A1IDQ H12 H12 H 0 1 N N N N N N 434.889 -141.450 130.536 -4.274 1.215  -2.197 H12 A1IDQ 35 
A1IDQ H13 H13 H 0 1 N N N N N N 437.422 -142.240 126.548 -0.369 1.139  -0.747 H13 A1IDQ 36 
A1IDQ H14 H14 H 0 1 N N N N N N 437.508 -142.756 122.315 4.370  2.891  0.181  H14 A1IDQ 37 
A1IDQ H15 H15 H 0 1 N N N N N N 437.919 -143.007 120.584 2.683  2.334  0.063  H15 A1IDQ 38 
A1IDQ H16 H16 H 0 1 N N N N N N 437.861 -140.587 121.150 2.859  1.321  2.319  H16 A1IDQ 39 
A1IDQ H17 H17 H 0 1 N N N N N N 439.105 -140.854 122.417 4.546  1.878  2.438  H17 A1IDQ 40 
A1IDQ H18 H18 H 0 1 N N N N N N 439.517 -141.106 120.687 3.220  3.063  2.372  H18 A1IDQ 41 
A1IDQ H19 H19 H 0 1 N N N N N N 440.022 -143.819 119.916 6.192  1.356  -0.090 H19 A1IDQ 42 
# 
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 
A1IDQ C3  N   DOUB Y N 1  
A1IDQ C3  C2  SING Y N 2  
A1IDQ N   C4  SING Y N 3  
A1IDQ C   C1  SING N N 4  
A1IDQ C1  C2  SING N N 5  
A1IDQ C2  C6  DOUB Y N 6  
A1IDQ C4  C5  DOUB Y N 7  
A1IDQ C6  C5  SING Y N 8  
A1IDQ C6  C7  SING N N 9  
A1IDQ C7  O   DOUB N N 10 
A1IDQ C7  N1  SING N N 11 
A1IDQ N1  C8  SING N N 12 
A1IDQ C8  C14 DOUB Y N 13 
A1IDQ C8  C9  SING Y N 14 
A1IDQ C14 C13 SING Y N 15 
A1IDQ C9  C10 DOUB Y N 16 
A1IDQ C13 C15 SING N N 17 
A1IDQ C13 C12 DOUB Y N 18 
A1IDQ C10 C12 SING Y N 19 
A1IDQ C10 C11 SING N N 20 
A1IDQ C15 C16 SING N N 21 
A1IDQ C12 N2  SING N N 22 
A1IDQ N2  C17 SING N N 23 
A1IDQ C16 C17 SING N N 24 
A1IDQ C17 O1  DOUB N N 25 
A1IDQ N1  H1  SING N N 26 
A1IDQ C4  H2  SING N N 27 
A1IDQ C5  H3  SING N N 28 
A1IDQ C15 H4  SING N N 29 
A1IDQ C15 H5  SING N N 30 
A1IDQ N2  H6  SING N N 31 
A1IDQ C11 H7  SING N N 32 
A1IDQ C11 H8  SING N N 33 
A1IDQ C11 H9  SING N N 34 
A1IDQ C9  H10 SING N N 35 
A1IDQ C16 H11 SING N N 36 
A1IDQ C16 H12 SING N N 37 
A1IDQ C14 H13 SING N N 38 
A1IDQ C1  H14 SING N N 39 
A1IDQ C1  H15 SING N N 40 
A1IDQ C   H16 SING N N 41 
A1IDQ C   H17 SING N N 42 
A1IDQ C   H18 SING N N 43 
A1IDQ C3  H19 SING N N 44 
# 
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 
A1IDQ InChI            InChI                1.06  "InChI=1S/C18H19N3O2/c1-3-12-10-19-7-6-15(12)18(23)20-14-8-11(2)17-13(9-14)4-5-16(22)21-17/h6-10H,3-5H2,1-2H3,(H,20,23)(H,21,22)" 
A1IDQ InChIKey         InChI                1.06  CGDUSNFIWSMXHG-UHFFFAOYSA-N                                                                                                       
A1IDQ SMILES_CANONICAL CACTVS               3.385 "CCc1cnccc1C(=O)Nc2cc(C)c3NC(=O)CCc3c2"                                                                                           
A1IDQ SMILES           CACTVS               3.385 "CCc1cnccc1C(=O)Nc2cc(C)c3NC(=O)CCc3c2"                                                                                           
A1IDQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1cnccc1C(=O)Nc2cc(c3c(c2)CCC(=O)N3)C"                                                                                         
A1IDQ SMILES           "OpenEye OEToolkits" 2.0.7 "CCc1cnccc1C(=O)Nc2cc(c3c(c2)CCC(=O)N3)C"                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1IDQ 
_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        "3-ethyl-~{N}-(8-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)pyridine-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 
A1IDQ "Create component" 2024-06-06 PDBE 
A1IDQ "Initial release"  2025-11-19 RCSB 
# 
