data_A1L3G
# 
_chem_comp.id                                    A1L3G 
_chem_comp.name                                  "2-[[(1~{R})-4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1~{H}-inden-1-yl]amino]ethanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 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                     2024-08-05 
_chem_comp.pdbx_modified_date                    2026-01-23 
_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                        409.478 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L3G 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L3G N   N1  N 0 1 N N N N N N ? ? ? -6.695 0.712  -0.374 N   A1L3G 1  
A1L3G C   C1  C 0 1 N N N N N N ? ? ? -8.926 -0.274 -0.597 C   A1L3G 2  
A1L3G O   O1  O 0 1 N N N N N N ? ? ? -8.504 -1.172 -1.625 O   A1L3G 3  
A1L3G C1  C2  C 0 1 N N N N N N ? ? ? -7.757 0.001  0.351  C1  A1L3G 4  
A1L3G C10 C3  C 0 1 Y N N N N N ? ? ? -2.205 -0.550 0.342  C10 A1L3G 5  
A1L3G C11 C4  C 0 1 Y N N N N N ? ? ? -0.819 -0.029 0.245  C11 A1L3G 6  
A1L3G C12 C5  C 0 1 Y N N N N N ? ? ? 1.298  0.107  0.118  C12 A1L3G 7  
A1L3G C13 C6  C 0 1 Y N N N N N ? ? ? 2.741  -0.200 0.039  C13 A1L3G 8  
A1L3G C14 C7  C 0 1 Y N N N N N ? ? ? 3.674  0.836  -0.039 C14 A1L3G 9  
A1L3G C15 C8  C 0 1 Y N N N N N ? ? ? 5.023  0.542  -0.106 C15 A1L3G 10 
A1L3G C16 C9  C 0 1 N N N N N N ? ? ? 5.427  2.885  -0.189 C16 A1L3G 11 
A1L3G C17 C10 C 0 1 N N N N N N ? ? ? 6.592  3.872  -0.279 C17 A1L3G 12 
A1L3G C18 C11 C 0 1 Y N N N N N ? ? ? 5.449  -0.784 -0.096 C18 A1L3G 13 
A1L3G C19 C12 C 0 1 N N N N N N ? ? ? 7.142  -2.452 -0.148 C19 A1L3G 14 
A1L3G C2  C13 C 0 1 N N R N N N ? ? ? -5.554 0.994  0.507  C2  A1L3G 15 
A1L3G C20 C14 C 0 1 N N N N N N ? ? ? 8.665  -2.576 -0.230 C20 A1L3G 16 
A1L3G C21 C15 C 0 1 Y N N N N N ? ? ? 4.521  -1.814 -0.019 C21 A1L3G 17 
A1L3G C22 C16 C 0 1 Y N N N N N ? ? ? 3.174  -1.528 0.049  C22 A1L3G 18 
A1L3G C3  C17 C 0 1 N N N N N N ? ? ? -4.766 2.215  -0.012 C3  A1L3G 19 
A1L3G C4  C18 C 0 1 N N N N N N ? ? ? -3.311 1.848  0.350  C4  A1L3G 20 
A1L3G C5  C19 C 0 1 Y N N N N N ? ? ? -3.282 0.335  0.386  C5  A1L3G 21 
A1L3G C6  C20 C 0 1 Y N N N N N ? ? ? -4.570 -0.156 0.475  C6  A1L3G 22 
A1L3G C7  C21 C 0 1 Y N N N N N ? ? ? -4.786 -1.523 0.522  C7  A1L3G 23 
A1L3G C8  C22 C 0 1 Y N N N N N ? ? ? -3.721 -2.404 0.479  C8  A1L3G 24 
A1L3G C9  C23 C 0 1 Y N N N N N ? ? ? -2.431 -1.924 0.384  C9  A1L3G 25 
A1L3G N1  N2  N 0 1 Y N N N N N ? ? ? -0.466 1.230  0.194  N1  A1L3G 26 
A1L3G N2  N3  N 0 1 Y N N N N N ? ? ? 0.311  -0.765 0.200  N2  A1L3G 27 
A1L3G O1  O2  O 0 1 Y N N N N N ? ? ? 0.740  1.328  0.119  O1  A1L3G 28 
A1L3G O2  O3  O 0 1 N N N N N N ? ? ? 5.935  1.549  -0.183 O2  A1L3G 29 
A1L3G O3  O4  O 0 1 N N N N N N ? ? ? 6.775  -1.071 -0.163 O3  A1L3G 30 
A1L3G H1  H1  H 0 1 N N N N N N ? ? ? -7.048 1.560  -0.791 H1  A1L3G 31 
A1L3G H3  H3  H 0 1 N N N N N N ? ? ? -9.258 0.662  -1.046 H3  A1L3G 32 
A1L3G H4  H4  H 0 1 N N N N N N ? ? ? -9.749 -0.722 -0.039 H4  A1L3G 33 
A1L3G H5  H5  H 0 1 N N N N N N ? ? ? -9.196 -1.392 -2.264 H5  A1L3G 34 
A1L3G H6  H6  H 0 1 N N N N N N ? ? ? -7.368 -0.943 0.732  H6  A1L3G 35 
A1L3G H7  H7  H 0 1 N N N N N N ? ? ? -8.102 0.614  1.184  H7  A1L3G 36 
A1L3G H8  H8  H 0 1 N N N N N N ? ? ? 3.343  1.863  -0.047 H8  A1L3G 37 
A1L3G H9  H9  H 0 1 N N N N N N ? ? ? 4.868  3.065  0.729  H9  A1L3G 38 
A1L3G H10 H10 H 0 1 N N N N N N ? ? ? 4.769  3.020  -1.047 H10 A1L3G 39 
A1L3G H11 H11 H 0 1 N N N N N N ? ? ? 7.250  3.737  0.579  H11 A1L3G 40 
A1L3G H12 H12 H 0 1 N N N N N N ? ? ? 7.151  3.692  -1.197 H12 A1L3G 41 
A1L3G H13 H13 H 0 1 N N N N N N ? ? ? 6.205  4.891  -0.284 H13 A1L3G 42 
A1L3G H14 H14 H 0 1 N N N N N N ? ? ? 6.690  -2.957 -1.002 H14 A1L3G 43 
A1L3G H15 H15 H 0 1 N N N N N N ? ? ? 6.789  -2.912 0.775  H15 A1L3G 44 
A1L3G H16 H16 H 0 1 N N N N N N ? ? ? -5.899 1.171  1.526  H16 A1L3G 45 
A1L3G H17 H17 H 0 1 N N N N N N ? ? ? 9.018  -2.116 -1.153 H17 A1L3G 46 
A1L3G H18 H18 H 0 1 N N N N N N ? ? ? 9.117  -2.071 0.623  H18 A1L3G 47 
A1L3G H19 H19 H 0 1 N N N N N N ? ? ? 8.945  -3.629 -0.219 H19 A1L3G 48 
A1L3G H20 H20 H 0 1 N N N N N N ? ? ? 4.855  -2.841 -0.011 H20 A1L3G 49 
A1L3G H21 H21 H 0 1 N N N N N N ? ? ? 2.455  -2.331 0.114  H21 A1L3G 50 
A1L3G H22 H22 H 0 1 N N N N N N ? ? ? -4.882 2.322  -1.090 H22 A1L3G 51 
A1L3G H23 H23 H 0 1 N N N N N N ? ? ? -5.078 3.125  0.502  H23 A1L3G 52 
A1L3G H24 H24 H 0 1 N N N N N N ? ? ? -2.626 2.221  -0.411 H24 A1L3G 53 
A1L3G H25 H25 H 0 1 N N N N N N ? ? ? -3.050 2.256  1.327  H25 A1L3G 54 
A1L3G H26 H26 H 0 1 N N N N N N ? ? ? -5.794 -1.905 0.592  H26 A1L3G 55 
A1L3G H27 H27 H 0 1 N N N N N N ? ? ? -3.900 -3.468 0.516  H27 A1L3G 56 
A1L3G H28 H28 H 0 1 N N N N N N ? ? ? -1.599 -2.611 0.351  H28 A1L3G 57 
# 
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 
A1L3G C17 C16 SING N N 1  
A1L3G C16 O2  SING N N 2  
A1L3G O2  C15 SING N N 3  
A1L3G C20 C19 SING N N 4  
A1L3G O3  C19 SING N N 5  
A1L3G O3  C18 SING N N 6  
A1L3G C15 C18 DOUB Y N 7  
A1L3G C15 C14 SING Y N 8  
A1L3G C18 C21 SING Y N 9  
A1L3G C14 C13 DOUB Y N 10 
A1L3G C21 C22 DOUB Y N 11 
A1L3G C13 C22 SING Y N 12 
A1L3G C13 C12 SING N N 13 
A1L3G N2  C12 DOUB Y N 14 
A1L3G N2  C11 SING Y N 15 
A1L3G C12 O1  SING Y N 16 
A1L3G C9  C8  DOUB Y N 17 
A1L3G C9  C10 SING Y N 18 
A1L3G C8  C7  SING Y N 19 
A1L3G C11 C10 SING N N 20 
A1L3G C11 N1  DOUB Y N 21 
A1L3G O1  N1  SING Y N 22 
A1L3G C10 C5  DOUB Y N 23 
A1L3G C7  C6  DOUB Y N 24 
A1L3G C5  C6  SING Y N 25 
A1L3G C5  C4  SING N N 26 
A1L3G C6  C2  SING N N 27 
A1L3G C4  C3  SING N N 28 
A1L3G C2  C3  SING N N 29 
A1L3G C2  N   SING N N 30 
A1L3G N   C1  SING N N 31 
A1L3G C1  C   SING N N 32 
A1L3G O   C   SING N N 33 
A1L3G N   H1  SING N N 34 
A1L3G C   H3  SING N N 35 
A1L3G C   H4  SING N N 36 
A1L3G O   H5  SING N N 37 
A1L3G C1  H6  SING N N 38 
A1L3G C1  H7  SING N N 39 
A1L3G C14 H8  SING N N 40 
A1L3G C16 H9  SING N N 41 
A1L3G C16 H10 SING N N 42 
A1L3G C17 H11 SING N N 43 
A1L3G C17 H12 SING N N 44 
A1L3G C17 H13 SING N N 45 
A1L3G C19 H14 SING N N 46 
A1L3G C19 H15 SING N N 47 
A1L3G C2  H16 SING N N 48 
A1L3G C20 H17 SING N N 49 
A1L3G C20 H18 SING N N 50 
A1L3G C20 H19 SING N N 51 
A1L3G C21 H20 SING N N 52 
A1L3G C22 H21 SING N N 53 
A1L3G C3  H22 SING N N 54 
A1L3G C3  H23 SING N N 55 
A1L3G C4  H24 SING N N 56 
A1L3G C4  H25 SING N N 57 
A1L3G C7  H26 SING N N 58 
A1L3G C8  H27 SING N N 59 
A1L3G C9  H28 SING N N 60 
# 
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 
A1L3G InChI            InChI                1.06  "InChI=1S/C23H27N3O4/c1-3-28-20-11-8-15(14-21(20)29-4-2)23-25-22(26-30-23)18-7-5-6-17-16(18)9-10-19(17)24-12-13-27/h5-8,11,14,19,24,27H,3-4,9-10,12-13H2,1-2H3/t19-/m1/s1" 
A1L3G InChIKey         InChI                1.06  NUIKTBLZSPQGCP-LJQANCHMSA-N                                                                                                                                                
A1L3G SMILES_CANONICAL CACTVS               3.385 "CCOc1ccc(cc1OCC)c2onc(n2)c3cccc4[C@@H](CCc34)NCCO"                                                                                                                        
A1L3G SMILES           CACTVS               3.385 "CCOc1ccc(cc1OCC)c2onc(n2)c3cccc4[CH](CCc34)NCCO"                                                                                                                          
A1L3G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOc1ccc(cc1OCC)c2nc(no2)c3cccc4c3CC[C@H]4NCCO"                                                                                                                           
A1L3G SMILES           "OpenEye OEToolkits" 2.0.7 "CCOc1ccc(cc1OCC)c2nc(no2)c3cccc4c3CCC4NCCO"                                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1L3G 
_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        "2-[[(1~{R})-4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1~{H}-inden-1-yl]amino]ethanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L3G "Create component"   2024-08-05 PDBJ 
A1L3G "Modify coordinates" 2026-01-20 RCSB 
A1L3G "Initial release"    2026-01-28 RCSB 
# 
