data_A1JG4
# 
_chem_comp.id                                    A1JG4 
_chem_comp.name                                  "~{N}'-cyclopentyl-~{N}-[2-[(1~{R},9~{R},10~{S})-10-oxidanyl-12-oxa-8-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-yl]ethyl]ethanediamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H27 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-17 
_chem_comp.pdbx_modified_date                    2025-06-27 
_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                        373.446 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JG4 
_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        9RLM 
_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 
A1JG4 C2  C1  C 0 1 N N N N N N -2.733  -1.516 -24.098 4.485  -0.592 -0.116 C2  A1JG4 1  
A1JG4 C4  C2  C 0 1 N N N N N N -2.104  -3.841 -23.713 6.862  -0.086 0.054  C4  A1JG4 2  
A1JG4 C5  C3  C 0 1 N N N N N N -2.003  -5.128 -24.545 7.217  0.768  -1.181 C5  A1JG4 3  
A1JG4 C6  C4  C 0 1 N N N N N N -0.708  -5.835 -24.059 7.874  2.039  -0.588 C6  A1JG4 4  
A1JG4 C7  C5  C 0 1 N N N N N N 0.226   -4.683 -23.665 8.697  1.477  0.598  C7  A1JG4 5  
A1JG4 C8  C6  C 0 1 N N N N N N -0.721  -3.643 -23.068 7.803  0.365  1.185  C8  A1JG4 6  
A1JG4 C12 C7  C 0 1 N N N N N N -3.692  1.879  -25.429 0.683  -0.853 0.095  C12 A1JG4 7  
A1JG4 C15 C8  C 0 1 Y N N N N N -6.904  3.543  -24.914 -2.421 -0.651 -0.985 C15 A1JG4 8  
A1JG4 C16 C9  C 0 1 Y N N N N N -7.905  3.898  -24.018 -3.739 -0.426 -0.629 C16 A1JG4 9  
A1JG4 C17 C10 C 0 1 N N R N N N -8.675  5.200  -24.215 -4.541 0.599  -1.393 C17 A1JG4 10 
A1JG4 C18 C11 C 0 1 N N N N N N -10.102 4.975  -23.669 -6.033 0.258  -1.289 C18 A1JG4 11 
A1JG4 C19 C12 C 0 1 N N R N N N -9.979  4.561  -22.196 -6.397 0.162  0.198  C19 A1JG4 12 
A1JG4 C21 C13 C 0 1 Y N N N N N -8.207  3.002  -22.965 -4.298 -1.132 0.424  C21 A1JG4 13 
A1JG4 C23 C14 C 0 1 Y N N N N N -6.494  1.514  -23.734 -2.213 -2.270 0.769  C23 A1JG4 14 
A1JG4 C24 C15 C 0 1 N N S N N N -9.276  5.639  -21.362 -6.054 1.478  0.894  C24 A1JG4 15 
A1JG4 O26 O1  O 0 1 N N N N N N -10.107 6.819  -21.307 -6.890 2.517  0.381  O26 A1JG4 16 
A1JG4 C27 C16 C 0 1 N N N N N N -7.925  6.016  -21.997 -4.588 1.837  0.646  C27 A1JG4 17 
A1JG4 O28 O2  O 0 1 N N N N N N -8.071  6.241  -23.393 -4.334 1.873  -0.761 O28 A1JG4 18 
A1JG4 O1  O3  O 0 1 N N N N N N -2.736  -1.256 -22.893 4.755  -1.446 -0.935 O1  A1JG4 19 
A1JG4 N3  N1  N 0 1 N N N N N N -2.465  -2.729 -24.612 5.467  0.144  0.440  N3  A1JG4 20 
A1JG4 C9  C17 C 0 1 N N N N N N -3.104  -0.506 -25.149 3.061  -0.354 0.273  C9  A1JG4 21 
A1JG4 O10 O4  O 0 1 N N N N N N -3.161  -0.775 -26.320 2.791  0.499  1.093  O10 A1JG4 22 
A1JG4 N11 N2  N 0 1 N N N N N N -3.400  0.683  -24.616 2.078  -1.087 -0.286 N11 A1JG4 23 
A1JG4 C13 C18 C 0 1 N N N N N N -5.152  1.991  -25.846 -0.225 -1.810 -0.680 C13 A1JG4 24 
A1JG4 C14 C19 C 0 1 Y N N N N N -6.170  2.379  -24.779 -1.660 -1.570 -0.288 C14 A1JG4 25 
A1JG4 N20 N3  N 0 1 N N N N N N -9.269  3.262  -22.069 -5.635 -0.942 0.788  N20 A1JG4 26 
A1JG4 C22 C20 C 0 1 Y N N N N N -7.497  1.821  -22.833 -3.528 -2.053 1.127  C22 A1JG4 27 
A1JG4 H1  H1  H 0 1 N N N N N N -2.864  -3.965 -22.928 7.020  -1.142 -0.165 H1  A1JG4 28 
A1JG4 H2  H2  H 0 1 N N N N N N -1.932  -4.889 -25.616 7.922  0.238  -1.822 H2  A1JG4 29 
A1JG4 H3  H3  H 0 1 N N N N N N -2.880  -5.769 -24.370 6.316  1.029  -1.737 H3  A1JG4 30 
A1JG4 H4  H4  H 0 1 N N N N N N -0.918  -6.481 -23.193 8.527  2.514  -1.320 H4  A1JG4 31 
A1JG4 H5  H5  H 0 1 N N N N N N -0.266  -6.437 -24.867 7.116  2.738  -0.235 H5  A1JG4 32 
A1JG4 H6  H6  H 0 1 N N N N N N 0.966   -5.014 -22.921 9.640  1.061  0.245  H6  A1JG4 33 
A1JG4 H7  H7  H 0 1 N N N N N N 0.747   -4.280 -24.546 8.876  2.254  1.341  H7  A1JG4 34 
A1JG4 H8  H8  H 0 1 N N N N N N -0.349  -2.631 -23.284 7.222  0.755  2.021  H8  A1JG4 35 
A1JG4 H9  H9  H 0 1 N N N N N N -0.792  -3.783 -21.979 8.417  -0.473 1.516  H9  A1JG4 36 
A1JG4 H10 H10 H 0 1 N N N N N N -3.073  1.842  -26.337 0.565  -1.027 1.165  H10 A1JG4 37 
A1JG4 H11 H11 H 0 1 N N N N N N -3.429  2.771  -24.842 0.410  0.176  -0.138 H11 A1JG4 38 
A1JG4 H12 H12 H 0 1 N N N N N N -6.692  4.199  -25.745 -1.987 -0.109 -1.812 H12 A1JG4 39 
A1JG4 H13 H13 H 0 1 N N N N N N -8.706  5.481  -25.278 -4.230 0.622  -2.437 H13 A1JG4 40 
A1JG4 H14 H14 H 0 1 N N N N N N -10.685 5.905  -23.749 -6.623 1.041  -1.764 H14 A1JG4 41 
A1JG4 H15 H15 H 0 1 N N N N N N -10.601 4.179  -24.241 -6.227 -0.697 -1.778 H15 A1JG4 42 
A1JG4 H16 H16 H 0 1 N N N N N N -10.997 4.439  -21.797 -7.464 -0.037 0.299  H16 A1JG4 43 
A1JG4 H17 H17 H 0 1 N N N N N N -5.951  0.587  -23.626 -1.616 -2.986 1.314  H17 A1JG4 44 
A1JG4 H18 H18 H 0 1 N N N N N N -9.099  5.250  -20.348 -6.222 1.375  1.966  H18 A1JG4 45 
A1JG4 H19 H19 H 0 1 N N N N N N -9.673  7.488  -20.791 -6.727 3.384  0.777  H19 A1JG4 46 
A1JG4 H20 H20 H 0 1 N N N N N N -7.209  5.196  -21.836 -4.376 2.816  1.078  H20 A1JG4 47 
A1JG4 H21 H21 H 0 1 N N N N N N -7.546  6.932  -21.521 -3.947 1.089  1.112  H21 A1JG4 48 
A1JG4 H22 H22 H 0 1 N N N N N N -2.510  -2.877 -25.600 5.251  0.826  1.095  H22 A1JG4 49 
A1JG4 H23 H23 H 0 1 N N N N N N -3.425  0.766  -23.620 2.294  -1.769 -0.941 H23 A1JG4 50 
A1JG4 H24 H24 H 0 1 N N N N N N -5.208  2.747  -26.643 -0.106 -1.637 -1.750 H24 A1JG4 51 
A1JG4 H25 H25 H 0 1 N N N N N N -5.454  1.012  -26.247 0.048  -2.839 -0.447 H25 A1JG4 52 
A1JG4 H26 H26 H 0 1 N N N N N N -9.947  2.538  -22.192 -6.056 -1.538 1.427  H26 A1JG4 53 
A1JG4 H27 H27 H 0 1 N N N N N N -7.726  1.140  -22.027 -3.960 -2.600 1.952  H27 A1JG4 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 
A1JG4 O10 C9  DOUB N N 1  
A1JG4 C13 C12 SING N N 2  
A1JG4 C13 C14 SING N N 3  
A1JG4 C12 N11 SING N N 4  
A1JG4 C9  N11 SING N N 5  
A1JG4 C9  C2  SING N N 6  
A1JG4 C15 C14 DOUB Y N 7  
A1JG4 C15 C16 SING Y N 8  
A1JG4 C14 C23 SING Y N 9  
A1JG4 N3  C2  SING N N 10 
A1JG4 N3  C4  SING N N 11 
A1JG4 C5  C6  SING N N 12 
A1JG4 C5  C4  SING N N 13 
A1JG4 C17 C16 SING N N 14 
A1JG4 C17 C18 SING N N 15 
A1JG4 C17 O28 SING N N 16 
A1JG4 C2  O1  DOUB N N 17 
A1JG4 C6  C7  SING N N 18 
A1JG4 C16 C21 DOUB Y N 19 
A1JG4 C23 C22 DOUB Y N 20 
A1JG4 C4  C8  SING N N 21 
A1JG4 C18 C19 SING N N 22 
A1JG4 C7  C8  SING N N 23 
A1JG4 O28 C27 SING N N 24 
A1JG4 C21 C22 SING Y N 25 
A1JG4 C21 N20 SING N N 26 
A1JG4 C19 N20 SING N N 27 
A1JG4 C19 C24 SING N N 28 
A1JG4 C27 C24 SING N N 29 
A1JG4 C24 O26 SING N N 30 
A1JG4 C4  H1  SING N N 31 
A1JG4 C5  H2  SING N N 32 
A1JG4 C5  H3  SING N N 33 
A1JG4 C6  H4  SING N N 34 
A1JG4 C6  H5  SING N N 35 
A1JG4 C7  H6  SING N N 36 
A1JG4 C7  H7  SING N N 37 
A1JG4 C8  H8  SING N N 38 
A1JG4 C8  H9  SING N N 39 
A1JG4 C12 H10 SING N N 40 
A1JG4 C12 H11 SING N N 41 
A1JG4 C15 H12 SING N N 42 
A1JG4 C17 H13 SING N N 43 
A1JG4 C18 H14 SING N N 44 
A1JG4 C18 H15 SING N N 45 
A1JG4 C19 H16 SING N N 46 
A1JG4 C23 H17 SING N N 47 
A1JG4 C24 H18 SING N N 48 
A1JG4 O26 H19 SING N N 49 
A1JG4 C27 H20 SING N N 50 
A1JG4 C27 H21 SING N N 51 
A1JG4 N3  H22 SING N N 52 
A1JG4 N11 H23 SING N N 53 
A1JG4 C13 H24 SING N N 54 
A1JG4 C13 H25 SING N N 55 
A1JG4 N20 H26 SING N N 56 
A1JG4 C22 H27 SING N N 57 
# 
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 
A1JG4 InChI            InChI                1.06  "InChI=1S/C20H27N3O4/c24-17-11-27-18-10-16(17)23-15-6-5-12(9-14(15)18)7-8-21-19(25)20(26)22-13-3-1-2-4-13/h5-6,9,13,16-18,23-24H,1-4,7-8,10-11H2,(H,21,25)(H,22,26)/t16-,17-,18-/m1/s1" 
A1JG4 InChIKey         InChI                1.06  TWJNDXFEOOUBGG-KZNAEPCWSA-N                                                                                                                                                             
A1JG4 SMILES_CANONICAL CACTVS               3.385 "O[C@@H]1CO[C@@H]2C[C@H]1Nc3ccc(CCNC(=O)C(=O)NC4CCCC4)cc23"                                                                                                                             
A1JG4 SMILES           CACTVS               3.385 "O[CH]1CO[CH]2C[CH]1Nc3ccc(CCNC(=O)C(=O)NC4CCCC4)cc23"                                                                                                                                  
A1JG4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1CCNC(=O)C(=O)NC3CCCC3)[C@H]4C[C@@H](N2)[C@@H](CO4)O"                                                                                                                         
A1JG4 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1CCNC(=O)C(=O)NC3CCCC3)C4CC(N2)C(CO4)O"                                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1JG4 
_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        "~{N}'-cyclopentyl-~{N}-[2-[(1~{R},9~{R},10~{S})-10-oxidanyl-12-oxa-8-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-yl]ethyl]ethanediamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JG4 "Create component" 2025-06-17 PDBE 
A1JG4 "Initial release"  2025-07-02 RCSB 
# 
