data_A1JD4
# 
_chem_comp.id                                    A1JD4 
_chem_comp.name                                  "(3~{S})-13-[(1~{S})-1-(2-methylquinolin-7-yl)ethoxy]-11-oxidanyl-5-oxa-1,8-diazatricyclo[8.4.0.0^{3,8}]tetradeca-10,13-diene-9,12-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H23 N3 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-29 
_chem_comp.pdbx_modified_date                    2025-09-19 
_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                        421.446 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JD4 
_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        9RCI 
_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 
A1JD4 C4   C1  C 0 1 N N N N N N -2.711 31.515 -28.342 0.416  -1.078 -0.296 C4   A1JD4 1  
A1JD4 C5   C2  C 0 1 N N N N N N -1.864 31.567 -29.381 1.046  0.125  -0.289 C5   A1JD4 2  
A1JD4 C7   C3  C 0 1 N N N N N N -1.064 30.936 -31.595 2.987  1.564  0.080  C7   A1JD4 3  
A1JD4 C8   C4  C 0 1 N N S N N N -1.690 31.189 -32.956 4.388  1.457  -0.538 C8   A1JD4 4  
A1JD4 C17  C5  C 0 1 N N N N N N -4.231 30.177 -29.848 2.557  -2.110 0.381  C17  A1JD4 5  
A1JD4 C21  C6  C 0 1 Y N N N N N -0.276 31.163 -26.556 -3.064 -0.126 -0.615 C21  A1JD4 6  
A1JD4 C22  C7  C 0 1 Y N N N N N -0.672 30.039 -25.838 -3.655 -1.340 -0.959 C22  A1JD4 7  
A1JD4 C24  C8  C 0 1 Y N N N N N 1.358  28.883 -26.421 -5.772 -0.534 -0.196 C24  A1JD4 8  
A1JD4 C26  C9  C 0 1 Y N N N N N 3.402  27.817 -27.092 -7.853 0.321  0.579  C26  A1JD4 9  
A1JD4 C1   C10 C 0 1 N N N N N N -1.342 33.118 -25.348 -1.363 0.535  -2.294 C1   A1JD4 10 
A1JD4 C2   C11 C 0 1 N N S N N N -1.183 32.372 -26.658 -1.590 0.074  -0.852 C2   A1JD4 11 
A1JD4 O3   O1  O 0 1 N N N N N N -2.533 31.940 -27.055 -0.900 -1.158 -0.632 O3   A1JD4 12 
A1JD4 N6   N1  N 0 1 N N N N N N -2.113 30.936 -30.575 2.344  0.243  0.042  N6   A1JD4 13 
A1JD4 C9   C12 C 0 1 N N N N N N -0.583 31.051 -33.988 5.038  2.832  -0.520 C9   A1JD4 14 
A1JD4 O10  O2  O 0 1 N N N N N N -1.103 30.953 -35.308 6.457  2.747  -0.596 O10  A1JD4 15 
A1JD4 C11  C13 C 0 1 N N N N N N -1.874 29.774 -35.436 7.035  2.010  0.488  C11  A1JD4 16 
A1JD4 C12  C14 C 0 1 N N N N N N -3.106 29.853 -34.586 6.615  0.548  0.348  C12  A1JD4 17 
A1JD4 N13  N2  N 0 1 N N N N N N -2.751 30.179 -33.189 5.172  0.456  0.172  N13  A1JD4 18 
A1JD4 C14  C15 C 0 1 N N N N N N -3.593 29.765 -32.189 4.540  -0.649 0.667  C14  A1JD4 19 
A1JD4 O15  O3  O 0 1 N N N N N N -4.575 29.081 -32.469 5.145  -1.458 1.344  O15  A1JD4 20 
A1JD4 C16  C16 C 0 1 N N N N N N -3.300 30.267 -30.844 3.112  -0.852 0.357  C16  A1JD4 21 
A1JD4 O18  O4  O 0 1 N N N N N N -5.479 29.563 -29.974 3.305  -3.195 0.700  O18  A1JD4 22 
A1JD4 C19  C17 C 0 1 N N N N N N -3.978 30.819 -28.525 1.135  -2.248 0.041  C19  A1JD4 23 
A1JD4 O20  O5  O 0 1 N N N N N N -4.836 30.762 -27.643 0.587  -3.340 0.059  O20  A1JD4 24 
A1JD4 C23  C18 C 0 1 Y N N N N N 0.112  28.931 -25.767 -4.985 -1.552 -0.758 C23  A1JD4 25 
A1JD4 C25  C19 C 0 1 Y N N N N N 2.226  27.770 -26.411 -7.150 -0.713 0.029  C25  A1JD4 26 
A1JD4 C27  C20 C 0 1 Y N N N N N 3.749  28.975 -27.801 -7.202 1.510  0.902  C27  A1JD4 27 
A1JD4 N28  N3  N 0 1 Y N N N N N 2.965  30.045 -27.832 -5.923 1.681  0.672  N28  A1JD4 28 
A1JD4 C29  C21 C 0 1 Y N N N N N 1.771  30.018 -27.151 -5.175 0.705  0.145  C29  A1JD4 29 
A1JD4 C30  C22 C 0 1 Y N N N N N 0.934  31.160 -27.203 -3.798 0.883  -0.073 C30  A1JD4 30 
A1JD4 C31  C23 C 0 1 N N N N N N 5.045  29.063 -28.552 -7.995 2.639  1.508  C31  A1JD4 31 
A1JD4 H5   H1  H 0 1 N N N N N N -0.948 32.129 -29.274 0.489  1.011  -0.556 H5   A1JD4 32 
A1JD4 H7A  H2  H 0 1 N N N N N N -0.555 29.961 -31.600 3.070  1.899  1.114  H7A  A1JD4 33 
A1JD4 H7B  H3  H 0 1 N N N N N N -0.335 31.729 -31.373 2.390  2.277  -0.488 H7B  A1JD4 34 
A1JD4 H8   H4  H 0 1 N N N N N N -2.112 32.204 -32.992 4.282  1.139  -1.576 H8   A1JD4 35 
A1JD4 H22  H5  H 0 1 N N N N N N -1.623 30.047 -25.326 -3.050 -2.123 -1.392 H22  A1JD4 36 
A1JD4 H26  H6  H 0 1 N N N N N N 4.066  26.965 -27.087 -8.912 0.217  0.764  H26  A1JD4 37 
A1JD4 H1A  H7  H 0 1 N N N N N N -0.358 33.466 -25.002 -0.296 0.679  -2.465 H1A  A1JD4 38 
A1JD4 H1C  H8  H 0 1 N N N N N N -2.005 33.983 -25.497 -1.742 -0.222 -2.981 H1C  A1JD4 39 
A1JD4 H1B  H9  H 0 1 N N N N N N -1.779 32.446 -24.594 -1.889 1.474  -2.462 H1B  A1JD4 40 
A1JD4 H2   H10 H 0 1 N N N N N N -0.779 33.060 -27.415 -1.211 0.830  -0.165 H2   A1JD4 41 
A1JD4 H9B  H11 H 0 1 N N N N N N -0.000 30.145 -33.766 4.671  3.410  -1.368 H9B  A1JD4 42 
A1JD4 H9A  H12 H 0 1 N N N N N N 0.072  31.932 -33.928 4.763  3.343  0.403  H9A  A1JD4 43 
A1JD4 H11B H13 H 0 0 N N N N N N -2.169 29.647 -36.488 8.121  2.087  0.446  H11B A1JD4 44 
A1JD4 H11A H14 H 0 0 N N N N N N -1.270 28.911 -35.118 6.673  2.408  1.436  H11A A1JD4 45 
A1JD4 H12B H15 H 0 0 N N N N N N -3.770 30.635 -34.983 7.119  0.109  -0.514 H12B A1JD4 46 
A1JD4 H12A H16 H 0 0 N N N N N N -3.626 28.884 -34.611 6.903  0.003  1.246  H12A A1JD4 47 
A1JD4 H18  H17 H 0 1 N N N N N N -5.570 29.207 -30.850 2.817  -4.030 0.679  H18  A1JD4 48 
A1JD4 H23  H18 H 0 1 N N N N N N -0.226 28.075 -25.201 -5.432 -2.497 -1.030 H23  A1JD4 49 
A1JD4 H25  H19 H 0 1 N N N N N N 1.956  26.880 -25.862 -7.639 -1.641 -0.228 H25  A1JD4 50 
A1JD4 H30  H20 H 0 1 N N N N N N 1.250  32.033 -27.755 -3.326 1.821  0.180  H30  A1JD4 51 
A1JD4 H31B H21 H 0 0 N N N N N N 5.129  30.052 -29.025 -7.986 2.547  2.594  H31B A1JD4 52 
A1JD4 H31C H22 H 0 0 N N N N N N 5.883  28.918 -27.855 -7.550 3.591  1.221  H31C A1JD4 53 
A1JD4 H31A H23 H 0 0 N N N N N N 5.074  28.282 -29.327 -9.023 2.595  1.148  H31A A1JD4 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 
A1JD4 C11 O10  SING N N 1  
A1JD4 C11 C12  SING N N 2  
A1JD4 O10 C9   SING N N 3  
A1JD4 C12 N13  SING N N 4  
A1JD4 C9  C8   SING N N 5  
A1JD4 N13 C8   SING N N 6  
A1JD4 N13 C14  SING N N 7  
A1JD4 C8  C7   SING N N 8  
A1JD4 O15 C14  DOUB N N 9  
A1JD4 C14 C16  SING N N 10 
A1JD4 C7  N6   SING N N 11 
A1JD4 C16 N6   SING N N 12 
A1JD4 C16 C17  DOUB N N 13 
A1JD4 N6  C5   SING N N 14 
A1JD4 O18 C17  SING N N 15 
A1JD4 C17 C19  SING N N 16 
A1JD4 C5  C4   DOUB N N 17 
A1JD4 C31 C27  SING N N 18 
A1JD4 C19 C4   SING N N 19 
A1JD4 C19 O20  DOUB N N 20 
A1JD4 C4  O3   SING N N 21 
A1JD4 N28 C27  DOUB Y N 22 
A1JD4 N28 C29  SING Y N 23 
A1JD4 C27 C26  SING Y N 24 
A1JD4 C30 C29  DOUB Y N 25 
A1JD4 C30 C21  SING Y N 26 
A1JD4 C29 C24  SING Y N 27 
A1JD4 C26 C25  DOUB Y N 28 
A1JD4 O3  C2   SING N N 29 
A1JD4 C2  C21  SING N N 30 
A1JD4 C2  C1   SING N N 31 
A1JD4 C21 C22  DOUB Y N 32 
A1JD4 C24 C25  SING Y N 33 
A1JD4 C24 C23  DOUB Y N 34 
A1JD4 C22 C23  SING Y N 35 
A1JD4 C5  H5   SING N N 36 
A1JD4 C7  H7A  SING N N 37 
A1JD4 C7  H7B  SING N N 38 
A1JD4 C8  H8   SING N N 39 
A1JD4 C22 H22  SING N N 40 
A1JD4 C26 H26  SING N N 41 
A1JD4 C1  H1A  SING N N 42 
A1JD4 C1  H1C  SING N N 43 
A1JD4 C1  H1B  SING N N 44 
A1JD4 C2  H2   SING N N 45 
A1JD4 C9  H9B  SING N N 46 
A1JD4 C9  H9A  SING N N 47 
A1JD4 C11 H11B SING N N 48 
A1JD4 C11 H11A SING N N 49 
A1JD4 C12 H12B SING N N 50 
A1JD4 C12 H12A SING N N 51 
A1JD4 O18 H18  SING N N 52 
A1JD4 C23 H23  SING N N 53 
A1JD4 C25 H25  SING N N 54 
A1JD4 C30 H30  SING N N 55 
A1JD4 C31 H31B SING N N 56 
A1JD4 C31 H31C SING N N 57 
A1JD4 C31 H31A 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 
A1JD4 InChI            InChI                1.06  "InChI=1S/C23H23N3O5/c1-13-3-4-15-5-6-16(9-18(15)24-13)14(2)31-19-11-25-10-17-12-30-8-7-26(17)23(29)20(25)22(28)21(19)27/h3-6,9,11,14,17,28H,7-8,10,12H2,1-2H3/t14-,17-/m0/s1" 
A1JD4 InChIKey         InChI                1.06  DPINYONVCPWSBW-YOEHRIQHSA-N                                                                                                                                                    
A1JD4 SMILES_CANONICAL CACTVS               3.385 "C[C@H](OC1=CN2C[C@H]3COCCN3C(=O)C2=C(O)C1=O)c4ccc5ccc(C)nc5c4"                                                                                                                
A1JD4 SMILES           CACTVS               3.385 "C[CH](OC1=CN2C[CH]3COCCN3C(=O)C2=C(O)C1=O)c4ccc5ccc(C)nc5c4"                                                                                                                  
A1JD4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc2ccc(cc2n1)[C@H](C)OC3=CN4C[C@H]5COCCN5C(=O)C4=C(C3=O)O"                                                                                                                
A1JD4 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc2ccc(cc2n1)C(C)OC3=CN4CC5COCCN5C(=O)C4=C(C3=O)O"                                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1JD4 
_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~{S})-13-[(1~{S})-1-(2-methylquinolin-7-yl)ethoxy]-11-oxidanyl-5-oxa-1,8-diazatricyclo[8.4.0.0^{3,8}]tetradeca-10,13-diene-9,12-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JD4 "Create component" 2025-05-29 PDBE 
A1JD4 "Initial release"  2025-09-24 RCSB 
# 
