data_IJJ
# 
_chem_comp.id                                    IJJ 
_chem_comp.name                                  "3-(3,4-dimethoxyphenyl)-~{N}-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H23 N3 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-01 
_chem_comp.pdbx_modified_date                    2023-11-17 
_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                        413.424 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IJJ 
_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        8Q0T 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
IJJ N1  N1  N 0 1 Y N N N N N 105.439 -3.810  88.454 2.213   -0.654 -0.056 N1  IJJ 1  
IJJ C7  C1  C 0 1 N N N N N N 99.903  -10.807 84.777 -7.032  0.252  3.182  C7  IJJ 2  
IJJ C8  C2  C 0 1 N N N N N N 101.161 -6.809  87.906 -3.635  1.165  -0.361 C8  IJJ 3  
IJJ N2  N2  N 0 1 Y N N N N N 106.664 -3.449  86.601 2.733   1.420  -0.182 N2  IJJ 4  
IJJ C9  C3  C 0 1 N N N N N N 102.406 -6.972  88.650 -2.677  -0.023 -0.251 C9  IJJ 5  
IJJ O1  O1  O 0 1 N N N N N N 98.955  -10.731 85.841 -7.729  -0.088 1.982  O1  IJJ 6  
IJJ C1  C4  C 0 1 Y N N N N N 98.327  -10.027 87.984 -7.669  -0.254 -0.396 C1  IJJ 7  
IJJ O5  O2  O 0 1 N N N N N N 109.452 0.979   90.154 8.700   -1.079 0.172  O5  IJJ 8  
IJJ C5  C5  C 0 1 Y N N N N N 100.066 -8.806  86.846 -5.745  0.517  0.819  C5  IJJ 9  
IJJ C6  C6  C 0 1 Y N N N N N 99.136  -9.816  86.841 -7.051  0.058  0.812  C6  IJJ 10 
IJJ C4  C7  C 0 1 Y N N N N N 100.230 -7.998  87.970 -5.057  0.665  -0.371 C4  IJJ 11 
IJJ O4  O3  O 0 1 N N N N N N 108.442 -0.782  91.716 7.924   1.553  -0.034 O4  IJJ 12 
IJJ C3  C8  C 0 1 Y N N N N N 99.451  -8.235  89.091 -5.670  0.355  -1.570 C3  IJJ 13 
IJJ O3  O4  O 0 1 Y N N N N N 105.769 -4.470  86.374 1.521   1.361  -0.215 O3  IJJ 14 
IJJ C2  C9  C 0 1 Y N N N N N 98.501  -9.229  89.104 -6.975  -0.104 -1.585 C2  IJJ 15 
IJJ O2  O5  O 0 1 N N N N N N 104.024 -6.458  86.460 -0.499  -1.602 -0.076 O2  IJJ 16 
IJJ C10 C10 C 0 1 N N N N N N 104.047 -5.673  87.424 -0.274  -0.411 -0.150 C10 IJJ 17 
IJJ N   N3  N 0 1 N N N N N N 103.246 -5.796  88.470 -1.296  0.464  -0.241 N   IJJ 18 
IJJ O   O6  O 0 1 N N N N N N 97.484  -11.103 87.903 -8.950  -0.711 -0.408 O   IJJ 19 
IJJ C   C11 C 0 1 N N N N N N 96.715  -11.467 89.076 -9.518  -1.016 -1.684 C   IJJ 20 
IJJ C11 C12 C 0 1 Y N N N N N 105.068 -4.623  87.514 1.125   0.081  -0.140 C11 IJJ 21 
IJJ C12 C13 C 0 1 Y N N N N N 106.406 -3.075  87.825 3.242   0.218  -0.084 C12 IJJ 22 
IJJ C13 C14 C 0 1 Y N N N N N 107.162 -2.015  88.438 4.685   -0.122 -0.017 C13 IJJ 23 
IJJ C18 C15 C 0 1 Y N N N N N 107.296 -1.926  89.828 5.643   0.889  -0.057 C18 IJJ 24 
IJJ C17 C16 C 0 1 Y N N N N N 108.121 -0.938  90.380 6.987   0.568  0.006  C17 IJJ 25 
IJJ C19 C17 C 0 1 N N N N N N 107.792 -1.615  92.673 7.449   2.896  -0.141 C19 IJJ 26 
IJJ C16 C18 C 0 1 Y N N N N N 108.763 -0.035  89.537 7.379   -0.764 0.110  C16 IJJ 27 
IJJ C20 C19 C 0 1 N N N N N N 110.338 1.731   89.345 9.032   -2.465 0.278  C20 IJJ 28 
IJJ C15 C20 C 0 1 Y N N N N N 108.611 -0.137  88.173 6.425   -1.770 0.150  C15 IJJ 29 
IJJ C14 C21 C 0 1 Y N N N N N 107.852 -1.140  87.632 5.083   -1.453 0.093  C14 IJJ 30 
IJJ H1  H1  H 0 1 N N N N N N 99.599  -11.593 84.070 -6.146  -0.375 3.277  H1  IJJ 31 
IJJ H2  H2  H 0 1 N N N N N N 99.946  -9.840  84.254 -6.734  1.299  3.145  H2  IJJ 32 
IJJ H3  H3  H 0 1 N N N N N N 100.895 -11.047 85.187 -7.686  0.090  4.039  H3  IJJ 33 
IJJ H4  H4  H 0 1 N N N N N N 101.413 -6.627  86.851 -3.490  1.829  0.491  H4  IJJ 34 
IJJ H5  H5  H 0 1 N N N N N N 100.630 -5.935  88.312 -3.435  1.709  -1.284 H5  IJJ 35 
IJJ H6  H6  H 0 1 N N N N N N 102.179 -7.098  89.719 -2.878  -0.567 0.672  H6  IJJ 36 
IJJ H7  H7  H 0 1 N N N N N N 102.938 -7.861  88.281 -2.823  -0.687 -1.103 H7  IJJ 37 
IJJ H8  H8  H 0 1 N N N N N N 100.676 -8.636  85.971 -5.263  0.760  1.755  H8  IJJ 38 
IJJ H9  H9  H 0 1 N N N N N N 99.593  -7.627  89.972 -5.130  0.472  -2.498 H9  IJJ 39 
IJJ H10 H10 H 0 1 N N N N N N 97.893  -9.387  89.983 -7.452  -0.345 -2.523 H10 IJJ 40 
IJJ H11 H11 H 0 1 N N N N N N 103.217 -5.065  89.152 -1.116  1.415  -0.300 H11 IJJ 41 
IJJ H12 H12 H 0 1 N N N N N N 96.092  -12.345 88.849 -8.926  -1.793 -2.168 H12 IJJ 42 
IJJ H13 H13 H 0 1 N N N N N N 97.399  -11.707 89.903 -10.541 -1.369 -1.551 H13 IJJ 43 
IJJ H14 H14 H 0 1 N N N N N N 96.070  -10.625 89.367 -9.521  -0.120 -2.304 H14 IJJ 44 
IJJ H15 H15 H 0 1 N N N N N N 106.767 -2.614  90.471 5.337   1.921  -0.138 H15 IJJ 45 
IJJ H16 H16 H 0 1 N N N N N N 108.155 -1.368  93.682 8.297   3.580  -0.163 H16 IJJ 46 
IJJ H17 H17 H 0 1 N N N N N N 106.705 -1.451  92.624 6.871   3.005  -1.059 H17 IJJ 47 
IJJ H18 H18 H 0 1 N N N N N N 108.014 -2.669  92.452 6.817   3.128  0.716  H18 IJJ 48 
IJJ H19 H19 H 0 1 N N N N N N 110.824 2.506   89.955 10.116  -2.577 0.319  H19 IJJ 49 
IJJ H20 H20 H 0 1 N N N N N N 111.104 1.064   88.922 8.590   -2.876 1.186  H20 IJJ 50 
IJJ H21 H21 H 0 1 N N N N N N 109.775 2.207   88.529 8.644   -2.999 -0.589 H21 IJJ 51 
IJJ H22 H22 H 0 1 N N N N N N 109.094 0.579   87.525 6.732   -2.802 0.231  H22 IJJ 52 
IJJ H23 H23 H 0 1 N N N N N N 107.794 -1.245  86.559 4.342   -2.238 0.124  H23 IJJ 53 
# 
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 
IJJ C7  O1  SING N N 1  
IJJ O1  C6  SING N N 2  
IJJ O3  N2  SING Y N 3  
IJJ O3  C11 SING Y N 4  
IJJ O2  C10 DOUB N N 5  
IJJ N2  C12 DOUB Y N 6  
IJJ C6  C5  DOUB Y N 7  
IJJ C6  C1  SING Y N 8  
IJJ C5  C4  SING Y N 9  
IJJ C10 C11 SING N N 10 
IJJ C10 N   SING N N 11 
IJJ C11 N1  DOUB Y N 12 
IJJ C14 C15 DOUB Y N 13 
IJJ C14 C13 SING Y N 14 
IJJ C12 C13 SING N N 15 
IJJ C12 N1  SING Y N 16 
IJJ O   C1  SING N N 17 
IJJ O   C   SING N N 18 
IJJ C8  C4  SING N N 19 
IJJ C8  C9  SING N N 20 
IJJ C4  C3  DOUB Y N 21 
IJJ C1  C2  DOUB Y N 22 
IJJ C15 C16 SING Y N 23 
IJJ C13 C18 DOUB Y N 24 
IJJ N   C9  SING N N 25 
IJJ C3  C2  SING Y N 26 
IJJ C20 O5  SING N N 27 
IJJ C16 O5  SING N N 28 
IJJ C16 C17 DOUB Y N 29 
IJJ C18 C17 SING Y N 30 
IJJ C17 O4  SING N N 31 
IJJ O4  C19 SING N N 32 
IJJ C7  H1  SING N N 33 
IJJ C7  H2  SING N N 34 
IJJ C7  H3  SING N N 35 
IJJ C8  H4  SING N N 36 
IJJ C8  H5  SING N N 37 
IJJ C9  H6  SING N N 38 
IJJ C9  H7  SING N N 39 
IJJ C5  H8  SING N N 40 
IJJ C3  H9  SING N N 41 
IJJ C2  H10 SING N N 42 
IJJ N   H11 SING N N 43 
IJJ C   H12 SING N N 44 
IJJ C   H13 SING N N 45 
IJJ C   H14 SING N N 46 
IJJ C18 H15 SING N N 47 
IJJ C19 H16 SING N N 48 
IJJ C19 H17 SING N N 49 
IJJ C19 H18 SING N N 50 
IJJ C20 H19 SING N N 51 
IJJ C20 H20 SING N N 52 
IJJ C20 H21 SING N N 53 
IJJ C15 H22 SING N N 54 
IJJ C14 H23 SING N N 55 
# 
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 
IJJ InChI            InChI                1.06  "InChI=1S/C21H23N3O6/c1-26-15-7-5-13(11-17(15)28-3)9-10-22-20(25)21-23-19(24-30-21)14-6-8-16(27-2)18(12-14)29-4/h5-8,11-12H,9-10H2,1-4H3,(H,22,25)" 
IJJ InChIKey         InChI                1.06  GVKZOYXTOVFRQE-UHFFFAOYSA-N                                                                                                                         
IJJ SMILES_CANONICAL CACTVS               3.385 "COc1ccc(CCNC(=O)c2onc(n2)c3ccc(OC)c(OC)c3)cc1OC"                                                                                                   
IJJ SMILES           CACTVS               3.385 "COc1ccc(CCNC(=O)c2onc(n2)c3ccc(OC)c(OC)c3)cc1OC"                                                                                                   
IJJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1OC)CCNC(=O)c2nc(no2)c3ccc(c(c3)OC)OC"                                                                                                   
IJJ SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1OC)CCNC(=O)c2nc(no2)c3ccc(c(c3)OC)OC"                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           IJJ 
_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-(3,4-dimethoxyphenyl)-~{N}-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-oxadiazole-5-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 
IJJ "Create component" 2023-08-01 PDBE 
IJJ "Initial release"  2023-11-22 RCSB 
# 
