data_A1IPH
# 
_chem_comp.id                                    A1IPH 
_chem_comp.name                                  "(5-methyl-2-oxidanylidene-1,3-dioxol-4-yl)methyl 2-ethoxy-3-[[4-[2-(5-oxidanylidene-4~{H}-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H24 N4 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-23 
_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                        568.534 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IPH 
_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        9GTO 
_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 
A1IPH C1  C1  C 0 1 Y N N N N N 28.489 -6.392 6.772  1.633  -2.578 -0.798 C1  A1IPH 1  
A1IPH C10 C2  C 0 1 Y N N N N N 31.706 -1.560 7.582  -3.651 -0.101 0.345  C10 A1IPH 2  
A1IPH C11 C3  C 0 1 Y N N N N N 27.350 -7.408 8.592  3.377  -2.112 -2.404 C11 A1IPH 3  
A1IPH C12 C4  C 0 1 Y N N N N N 31.764 -2.948 7.691  -3.322 -0.884 1.451  C12 A1IPH 4  
A1IPH C13 C5  C 0 1 Y N N N N N 30.679 -1.016 6.816  -2.652 0.295  -0.544 C13 A1IPH 5  
A1IPH C14 C6  C 0 1 Y N N N N N 27.908 -8.636 8.262  3.303  -3.415 -2.860 C14 A1IPH 6  
A1IPH C15 C7  C 0 1 Y N N N N N 32.706 -0.686 8.256  -5.057 0.305  0.112  C15 A1IPH 7  
A1IPH C16 C8  C 0 1 N N N N N N 26.970 -4.987 8.306  2.624  -0.291 -0.885 C16 A1IPH 8  
A1IPH C17 C9  C 0 1 Y N N N N N 34.070 -0.654 7.902  -5.372 1.651  -0.139 C17 A1IPH 9  
A1IPH C18 C10 C 0 1 N N N N N N 31.015 -6.417 2.956  -1.378 -5.340 1.199  C18 A1IPH 10 
A1IPH C19 C11 C 0 1 Y N N N N N 32.281 0.137  9.300  -6.073 -0.646 0.136  C19 A1IPH 11 
A1IPH C2  C12 C 0 1 N N N N N N 28.786 -4.072 5.621  0.404  -1.285 1.006  C2  A1IPH 12 
A1IPH C20 C13 C 0 1 Y N N N N N 34.939 0.193  8.584  -6.699 2.019  -0.356 C20 A1IPH 13 
A1IPH C21 C14 C 0 1 N N N N N N 34.631 -1.483 6.816  -4.302 2.672  -0.174 C21 A1IPH 14 
A1IPH C22 C15 C 0 1 Y N N N N N 33.157 0.970  9.968  -7.382 -0.264 -0.081 C22 A1IPH 15 
A1IPH C23 C16 C 0 1 N N N N N N 26.763 -3.463 10.111 3.802  1.580  0.018  C23 A1IPH 16 
A1IPH C24 C17 C 0 1 Y N N N N N 34.487 0.999  9.608  -7.694 1.063  -0.323 C24 A1IPH 17 
A1IPH C25 C18 C 0 1 N N N N N N 29.916 -7.064 2.190  -2.464 -5.492 2.265  C25 A1IPH 18 
A1IPH C26 C19 C 0 1 N N N N N N 27.256 -2.242 9.416  5.191  1.955  0.465  C26 A1IPH 19 
A1IPH C27 C20 C 0 1 N N N N N N 28.365 -1.471 9.624  5.968  2.867  -0.097 C27 A1IPH 20 
A1IPH C28 C21 C 0 1 N N N N N N 34.894 -2.348 4.798  -3.208 4.534  -0.338 C28 A1IPH 21 
A1IPH C29 C22 C 0 1 N N N N N N 29.475 -1.576 10.605 5.617  3.709  -1.297 C29 A1IPH 22 
A1IPH C3  C23 C 0 1 Y N N N N N 29.053 -7.631 6.443  1.566  -3.899 -1.268 C3  A1IPH 23 
A1IPH C30 C24 C 0 1 N N N N N N 27.225 -0.590 7.942  7.060  2.016  1.589  C30 A1IPH 24 
A1IPH C4  C25 C 0 1 Y N N N N N 29.811 -3.202 6.307  -1.025 -0.868 0.773  C4  A1IPH 25 
A1IPH C5  C26 C 0 1 Y N N N N N 29.809 -6.253 5.009  0.102  -3.700 0.333  C5  A1IPH 26 
A1IPH C6  C27 C 0 1 Y N N N N N 27.619 -6.248 7.859  2.545  -1.680 -1.370 C6  A1IPH 27 
A1IPH C7  C28 C 0 1 Y N N N N N 30.830 -3.755 7.066  -2.012 -1.263 1.659  C7  A1IPH 28 
A1IPH C8  C29 C 0 1 Y N N N N N 29.746 -1.824 6.190  -1.346 -0.091 -0.326 C8  A1IPH 29 
A1IPH C9  C30 C 0 1 Y N N N N N 28.764 -8.768 7.189  2.409  -4.306 -2.304 C9  A1IPH 30 
A1IPH N1  N1  N 0 1 Y N N N N N 29.004 -5.502 5.813  0.700  -2.479 0.211  N1  A1IPH 31 
A1IPH N2  N2  N 0 1 Y N N N N N 29.884 -7.519 5.325  0.607  -4.532 -0.540 N2  A1IPH 32 
A1IPH N3  N3  N 0 1 N N N N N N 34.160 -1.472 5.539  -4.463 4.030  -0.409 N3  A1IPH 33 
A1IPH N4  N4  N 0 1 N N N N N N 35.611 -2.310 6.962  -3.033 2.468  0.017  N4  A1IPH 34 
A1IPH O1  O1  O 0 1 N N N N N N 30.425 -5.614 4.016  -0.873 -4.003 1.221  O1  A1IPH 35 
A1IPH O2  O2  O 0 1 N N N N N N 27.377 -4.641 9.533  3.798  0.204  -0.446 O2  A1IPH 36 
A1IPH O3  O3  O 0 1 N N N N N N 26.155 -4.369 7.662  1.630  0.408  -0.879 O3  A1IPH 37 
A1IPH O4  O4  O 0 1 N N N N N N 26.547 -1.697 8.375  5.858  1.422  1.518  O4  A1IPH 38 
A1IPH O5  O5  O 0 1 N N N N N N 35.800 -2.885 5.648  -2.400 3.496  -0.072 O5  A1IPH 39 
A1IPH O6  O6  O 0 1 N N N N N N 28.348 -0.447 8.710  7.134  2.912  0.592  O6  A1IPH 40 
A1IPH O7  O7  O 0 1 N N N N N N 34.825 -2.652 3.630  -2.879 5.696  -0.484 O7  A1IPH 41 
A1IPH O8  O8  O 0 1 N N N N N N 26.889 0.133  7.035  7.925  1.787  2.412  O8  A1IPH 42 
A1IPH H7  H1  H 0 1 N N N N N N 26.687 -7.347 9.442  4.082  -1.426 -2.849 H7  A1IPH 43 
A1IPH H8  H2  H 0 1 N N N N N N 32.552 -3.402 8.274  -4.091 -1.192 2.143  H8  A1IPH 44 
A1IPH H9  H3  H 0 1 N N N N N N 30.609 0.056  6.708  -2.901 0.901  -1.403 H9  A1IPH 45 
A1IPH H10 H4  H 0 1 N N N N N N 27.667 -9.504 8.857  3.951  -3.738 -3.661 H10 A1IPH 46 
A1IPH H11 H5  H 0 1 N N N N N N 31.605 -5.773 2.287  -0.567 -6.038 1.404  H11 A1IPH 47 
A1IPH H12 H6  H 0 1 N N N N N N 31.667 -7.188 3.393  -1.800 -5.552 0.217  H12 A1IPH 48 
A1IPH H13 H7  H 0 1 N N N N N N 31.242 0.122  9.593  -5.838 -1.683 0.324  H13 A1IPH 49 
A1IPH H2  H8  H 0 1 N N N N N N 28.816 -3.858 4.542  1.071  -0.476 0.709  H2  A1IPH 50 
A1IPH H3  H9  H 0 1 N N N N N N 27.793 -3.816 6.018  0.550  -1.507 2.063  H3  A1IPH 51 
A1IPH H14 H10 H 0 1 N N N N N N 35.983 0.219  8.307  -6.948 3.052  -0.550 H14 A1IPH 52 
A1IPH H15 H11 H 0 1 N N N N N N 32.800 1.598  10.771 -8.168 -1.005 -0.062 H15 A1IPH 53 
A1IPH H16 H12 H 0 1 N N N N N N 25.671 -3.530 10.001 3.110  1.683  0.854  H16 A1IPH 54 
A1IPH H17 H13 H 0 1 N N N N N N 27.021 -3.404 11.179 3.491  2.238  -0.794 H17 A1IPH 55 
A1IPH H18 H14 H 0 1 N N N N N N 35.174 1.651  10.127 -8.721 1.351  -0.491 H18 A1IPH 56 
A1IPH H21 H15 H 0 1 N N N N N N 30.343 -7.677 1.382  -2.042 -5.279 3.247  H21 A1IPH 57 
A1IPH H19 H16 H 0 1 N N N N N N 29.327 -7.704 2.864  -3.276 -4.793 2.059  H19 A1IPH 58 
A1IPH H20 H17 H 0 1 N N N N N N 29.265 -6.290 1.758  -2.850 -6.511 2.248  H20 A1IPH 59 
A1IPH H22 H18 H 0 1 N N N N N N 30.184 -0.750 10.447 5.138  4.631  -0.966 H22 A1IPH 60 
A1IPH H23 H19 H 0 1 N N N N N N 29.069 -1.520 11.626 6.524  3.949  -1.850 H23 A1IPH 61 
A1IPH H24 H20 H 0 1 N N N N N N 29.994 -2.536 10.470 4.933  3.156  -1.941 H24 A1IPH 62 
A1IPH H4  H21 H 0 1 N N N N N N 30.896 -4.828 7.171  -1.756 -1.869 2.515  H4  A1IPH 63 
A1IPH H5  H22 H 0 1 N N N N N N 28.958 -1.375 5.604  -0.571 0.214  -1.014 H5  A1IPH 64 
A1IPH H6  H23 H 0 1 N N N N N N 29.196 -9.725 6.936  2.362  -5.321 -2.670 H6  A1IPH 65 
A1IPH H1  H24 H 0 1 N N N N N N 33.402 -0.914 5.201  -5.288 4.510  -0.584 H1  A1IPH 66 
# 
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 
A1IPH O1  C5  SING N N 1  
A1IPH O1  C18 SING N N 2  
A1IPH O2  C16 SING N N 3  
A1IPH O2  C23 SING N N 4  
A1IPH O3  C16 DOUB N N 5  
A1IPH O4  C26 SING N N 6  
A1IPH O4  C30 SING N N 7  
A1IPH O5  N4  SING N N 8  
A1IPH O5  C28 SING N N 9  
A1IPH O6  C27 SING N N 10 
A1IPH O6  C30 SING N N 11 
A1IPH O7  C28 DOUB N N 12 
A1IPH O8  C30 DOUB N N 13 
A1IPH N1  C1  SING Y N 14 
A1IPH N1  C2  SING N N 15 
A1IPH N1  C5  SING Y N 16 
A1IPH N2  C3  SING Y N 17 
A1IPH N2  C5  DOUB Y N 18 
A1IPH N3  C21 SING N N 19 
A1IPH N3  C28 SING N N 20 
A1IPH N4  C21 DOUB N N 21 
A1IPH C1  C3  DOUB Y N 22 
A1IPH C1  C6  SING Y N 23 
A1IPH C2  C4  SING N N 24 
A1IPH C3  C9  SING Y N 25 
A1IPH C4  C7  DOUB Y N 26 
A1IPH C4  C8  SING Y N 27 
A1IPH C6  C11 DOUB Y N 28 
A1IPH C6  C16 SING N N 29 
A1IPH C7  C12 SING Y N 30 
A1IPH C8  C13 DOUB Y N 31 
A1IPH C9  C14 DOUB Y N 32 
A1IPH C10 C12 DOUB Y N 33 
A1IPH C10 C13 SING Y N 34 
A1IPH C10 C15 SING N N 35 
A1IPH C11 C14 SING Y N 36 
A1IPH C15 C17 SING Y N 37 
A1IPH C15 C19 DOUB Y N 38 
A1IPH C17 C20 DOUB Y N 39 
A1IPH C17 C21 SING N N 40 
A1IPH C18 C25 SING N N 41 
A1IPH C19 C22 SING Y N 42 
A1IPH C20 C24 SING Y N 43 
A1IPH C22 C24 DOUB Y N 44 
A1IPH C23 C26 SING N N 45 
A1IPH C26 C27 DOUB N N 46 
A1IPH C27 C29 SING N N 47 
A1IPH C11 H7  SING N N 48 
A1IPH C12 H8  SING N N 49 
A1IPH C13 H9  SING N N 50 
A1IPH C14 H10 SING N N 51 
A1IPH C18 H11 SING N N 52 
A1IPH C18 H12 SING N N 53 
A1IPH C19 H13 SING N N 54 
A1IPH C2  H2  SING N N 55 
A1IPH C2  H3  SING N N 56 
A1IPH C20 H14 SING N N 57 
A1IPH C22 H15 SING N N 58 
A1IPH C23 H16 SING N N 59 
A1IPH C23 H17 SING N N 60 
A1IPH C24 H18 SING N N 61 
A1IPH C25 H21 SING N N 62 
A1IPH C25 H19 SING N N 63 
A1IPH C25 H20 SING N N 64 
A1IPH C29 H22 SING N N 65 
A1IPH C29 H23 SING N N 66 
A1IPH C29 H24 SING N N 67 
A1IPH C7  H4  SING N N 68 
A1IPH C8  H5  SING N N 69 
A1IPH C9  H6  SING N N 70 
A1IPH N3  H1  SING N N 71 
# 
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 
A1IPH InChI            InChI                1.06  "InChI=1S/C30H24N4O8/c1-3-38-28-31-23-10-6-9-22(27(35)39-16-24-17(2)40-30(37)41-24)25(23)34(28)15-18-11-13-19(14-12-18)20-7-4-5-8-21(20)26-32-29(36)42-33-26/h4-14H,3,15-16H2,1-2H3,(H,32,33,36)" 
A1IPH InChIKey         InChI                1.06  QJFSABGVXDWMIW-UHFFFAOYSA-N                                                                                                                                                                       
A1IPH SMILES_CANONICAL CACTVS               3.385 "CCOc1nc2cccc(C(=O)OCC3=C(C)OC(=O)O3)c2n1Cc4ccc(cc4)c5ccccc5C6=NOC(=O)N6"                                                                                                                         
A1IPH SMILES           CACTVS               3.385 "CCOc1nc2cccc(C(=O)OCC3=C(C)OC(=O)O3)c2n1Cc4ccc(cc4)c5ccccc5C6=NOC(=O)N6"                                                                                                                         
A1IPH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOc1nc2cccc(c2n1Cc3ccc(cc3)c4ccccc4C5=NOC(=O)N5)C(=O)OCC6=C(OC(=O)O6)C"                                                                                                                         
A1IPH SMILES           "OpenEye OEToolkits" 2.0.7 "CCOc1nc2cccc(c2n1Cc3ccc(cc3)c4ccccc4C5=NOC(=O)N5)C(=O)OCC6=C(OC(=O)O6)C"                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1IPH 
_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        "(5-methyl-2-oxidanylidene-1,3-dioxol-4-yl)methyl 2-ethoxy-3-[[4-[2-(5-oxidanylidene-4~{H}-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IPH "Create component" 2024-09-23 PDBE 
A1IPH "Initial release"  2025-11-19 RCSB 
# 
