data_A1EAH
# 
_chem_comp.id                                    A1EAH 
_chem_comp.name                                  "2-(1~{H}-benzimidazol-2-yl)-4-[[1-(1~{H}-benzimidazol-2-yl)-3-methyl-5-oxidanyl-pyrazol-4-yl]-pyridin-2-yl-methyl]-5-methyl-pyrazol-3-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H23 N9 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-08 
_chem_comp.pdbx_modified_date                    2025-05-30 
_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                        517.541 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EAH 
_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        9J2W 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EAH C4  C1  C 0 1 Y N N N N N 28.956 5.723  -20.929 7.377  -2.070 0.015  C4  A1EAH 1  
A1EAH C14 C2  C 0 1 Y N N N N N 31.531 13.011 -26.204 -0.746 -0.263 -1.709 C14 A1EAH 2  
A1EAH C5  C3  C 0 1 Y N N N N N 29.229 6.247  -22.182 6.106  -1.515 0.032  C5  A1EAH 3  
A1EAH C6  C4  C 0 1 Y N N N N N 29.690 5.441  -23.233 5.154  -1.969 0.960  C6  A1EAH 4  
A1EAH C11 C5  C 0 1 N N N N N N 29.195 11.801 -26.702 -0.037 2.072  -0.840 C11 A1EAH 5  
A1EAH C7  C6  C 0 1 Y N N N N N 29.547 7.497  -23.982 4.207  -0.410 -0.233 C7  A1EAH 6  
A1EAH C8  C7  C 0 1 Y N N N N N 29.891 9.419  -26.884 2.313  2.051  -1.929 C8  A1EAH 7  
A1EAH C9  C8  C 0 1 Y N N N N N 29.400 10.449 -26.053 1.380  1.584  -0.997 C9  A1EAH 8  
A1EAH C10 C9  C 0 1 Y N N N N N 29.185 9.876  -24.798 1.978  0.613  -0.257 C10 A1EAH 9  
A1EAH C12 C10 C 0 1 Y N N N N N 30.449 12.587 -27.013 -0.987 0.912  -0.988 C12 A1EAH 10 
A1EAH C13 C11 C 0 1 Y N N N N N 27.960 12.572 -26.251 -0.208 2.691  0.524  C13 A1EAH 11 
A1EAH N1  N1  N 0 1 Y N N N N N 29.135 7.539  -22.675 5.480  -0.529 -0.710 N1  A1EAH 12 
A1EAH N2  N2  N 0 1 Y N N N N N 29.886 6.210  -24.375 4.018  -1.256 0.747  N2  A1EAH 13 
A1EAH C3  C12 C 0 1 Y N N N N N 29.147 4.369  -20.760 7.701  -3.068 0.911  C3  A1EAH 14 
A1EAH N3  N3  N 0 1 Y N N N N N 29.572 8.559  -24.902 3.253  0.477  -0.716 N3  A1EAH 15 
A1EAH C1  C13 C 0 1 Y N N N N N 29.886 4.076  -23.040 5.499  -2.979 1.861  C1  A1EAH 16 
A1EAH C15 C14 C 0 1 Y N N N N N 30.755 12.973 -28.297 -2.230 0.821  -0.445 C15 A1EAH 17 
A1EAH C16 C15 C 0 1 Y N N N N N 32.666 14.203 -29.316 -4.006 -0.870 -0.475 C16 A1EAH 18 
A1EAH C17 C16 C 0 1 Y N N N N N 33.151 15.062 -31.318 -5.771 -2.194 -0.310 C17 A1EAH 19 
A1EAH C18 C17 C 0 1 Y N N N N N 34.317 15.028 -30.543 -5.997 -1.003 0.401  C18 A1EAH 20 
A1EAH C19 C18 C 0 1 Y N N N N N 33.142 15.552 -32.612 -6.753 -3.174 -0.348 C19 A1EAH 21 
A1EAH C2  C19 C 0 1 Y N N N N N 29.605 3.558  -21.798 6.766  -3.516 1.833  C2  A1EAH 22 
A1EAH C20 C20 C 0 1 Y N N N N N 34.340 16.013 -33.111 -7.947 -2.975 0.313  C20 A1EAH 23 
A1EAH C21 C21 C 0 1 Y N N N N N 35.510 15.984 -32.350 -8.175 -1.801 1.015  C21 A1EAH 24 
A1EAH C22 C22 C 0 1 Y N N N N N 35.518 15.495 -31.065 -7.209 -0.822 1.071  C22 A1EAH 25 
A1EAH C23 C23 C 0 1 Y N N N N N 25.713 12.473 -25.793 -0.259 4.583  1.835  C23 A1EAH 26 
A1EAH C24 C24 C 0 1 Y N N N N N 25.650 13.813 -25.503 -0.511 3.838  2.971  C24 A1EAH 27 
A1EAH C25 C25 C 0 1 Y N N N N N 26.801 14.554 -25.603 -0.608 2.458  2.866  C25 A1EAH 28 
A1EAH C26 C26 C 0 1 Y N N N N N 27.972 13.928 -25.989 -0.453 1.879  1.616  C26 A1EAH 29 
A1EAH C27 C27 C 0 1 N N N N N N 30.277 9.476  -28.322 2.074  3.135  -2.948 C27 A1EAH 30 
A1EAH C28 C28 C 0 1 N N N N N N 31.737 12.854 -24.736 0.513  -0.585 -2.472 C28 A1EAH 31 
A1EAH N4  N4  N 0 1 Y N N N N N 29.988 8.298  -26.192 3.431  1.391  -1.763 N4  A1EAH 32 
A1EAH N5  N5  N 0 1 Y N N N N N 32.427 13.637 -26.957 -1.796 -1.037 -1.603 N5  A1EAH 33 
A1EAH N6  N6  N 0 1 Y N N N N N 31.951 13.628 -28.255 -2.752 -0.380 -0.818 N6  A1EAH 34 
A1EAH N7  N7  N 0 1 Y N N N N N 32.144 14.536 -30.535 -4.506 -2.081 -0.857 N7  A1EAH 35 
A1EAH N8  N8  N 0 1 Y N N N N N 34.026 14.487 -29.295 -4.881 -0.241 0.265  N8  A1EAH 36 
A1EAH N9  N9  N 0 1 Y N N N N N 26.841 11.849 -26.166 -0.117 3.999  0.662  N9  A1EAH 37 
A1EAH O1  O1  O 0 1 N N N N N N 28.727 10.400 -23.673 1.409  -0.091 0.754  O1  A1EAH 38 
A1EAH O2  O2  O 0 1 N N N N N N 30.071 12.799 -29.414 -2.841 1.758  0.323  O2  A1EAH 39 
A1EAH H1  H1  H 0 1 N N N N N N 28.609 6.348  -20.120 8.109  -1.726 -0.700 H1  A1EAH 40 
A1EAH H2  H2  H 0 1 N N N N N N 28.887 11.498 -27.714 -0.252 2.817  -1.606 H2  A1EAH 41 
A1EAH H5  H5  H 0 1 N N N N N N 28.826 8.347  -22.173 5.873  -0.017 -1.434 H5  A1EAH 42 
A1EAH H7  H7  H 0 1 N N N N N N 28.937 3.924  -19.799 8.690  -3.502 0.895  H7  A1EAH 43 
A1EAH H8  H8  H 0 1 N N N N N N 30.247 3.445  -23.839 4.775  -3.336 2.579  H8  A1EAH 44 
A1EAH H9  H9  H 0 1 N N N N N N 32.238 15.572 -33.203 -6.582 -4.090 -0.894 H9  A1EAH 45 
A1EAH H10 H10 H 0 1 N N N N N N 29.742 2.501  -21.622 7.033  -4.298 2.529  H10 A1EAH 46 
A1EAH H11 H11 H 0 1 N N N N N N 34.375 16.407 -34.116 -8.710 -3.739 0.282  H11 A1EAH 47 
A1EAH H12 H12 H 0 1 N N N N N N 36.429 16.354 -32.780 -9.114 -1.657 1.528  H12 A1EAH 48 
A1EAH H13 H13 H 0 1 N N N N N N 36.426 15.474 -30.481 -7.393 0.090  1.620  H13 A1EAH 49 
A1EAH H14 H14 H 0 1 N N N N N N 24.807 11.890 -25.717 -0.182 5.658  1.909  H14 A1EAH 50 
A1EAH H15 H15 H 0 1 N N N N N N 24.719 14.272 -25.204 -0.629 4.323  3.929  H15 A1EAH 51 
A1EAH H16 H16 H 0 1 N N N N N N 26.792 15.611 -25.383 -0.803 1.850  3.736  H16 A1EAH 52 
A1EAH H17 H17 H 0 1 N N N N N N 28.887 14.494 -26.085 -0.522 0.808  1.497  H17 A1EAH 53 
A1EAH H18 H18 H 0 1 N N N N N N 30.624 8.485  -28.649 1.699  2.690  -3.870 H18 A1EAH 54 
A1EAH H19 H19 H 0 1 N N N N N N 29.406 9.776  -28.924 1.339  3.841  -2.561 H19 A1EAH 55 
A1EAH H20 H20 H 0 1 N N N N N N 31.085 10.210 -28.456 3.009  3.657  -3.150 H20 A1EAH 56 
A1EAH H21 H21 H 0 1 N N N N N N 32.690 13.320 -24.447 1.215  -1.097 -1.815 H21 A1EAH 57 
A1EAH H22 H22 H 0 1 N N N N N N 30.912 13.342 -24.196 0.270  -1.230 -3.317 H22 A1EAH 58 
A1EAH H23 H23 H 0 1 N N N N N N 31.760 11.784 -24.481 0.963  0.338  -2.837 H23 A1EAH 59 
A1EAH H24 H24 H 0 1 N N N N N N 31.191 14.418 -30.813 -4.057 -2.740 -1.409 H24 A1EAH 60 
A1EAH H3  H3  H 0 1 N N N N N N 28.704 9.732  -22.998 0.907  -0.864 0.461  H3  A1EAH 61 
A1EAH H4  H4  H 0 1 N N N N N N 29.272 12.321 -29.225 -2.631 1.693  1.265  H4  A1EAH 62 
# 
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 
A1EAH C20 C19 DOUB Y N 1  
A1EAH C20 C21 SING Y N 2  
A1EAH C19 C17 SING Y N 3  
A1EAH C21 C22 DOUB Y N 4  
A1EAH C17 C18 DOUB Y N 5  
A1EAH C17 N7  SING Y N 6  
A1EAH C22 C18 SING Y N 7  
A1EAH C18 N8  SING Y N 8  
A1EAH N7  C16 SING Y N 9  
A1EAH O2  C15 SING N N 10 
A1EAH C16 N8  DOUB Y N 11 
A1EAH C16 N6  SING N N 12 
A1EAH C27 C8  SING N N 13 
A1EAH C15 N6  SING Y N 14 
A1EAH C15 C12 DOUB Y N 15 
A1EAH N6  N5  SING Y N 16 
A1EAH C12 C11 SING N N 17 
A1EAH C12 C14 SING Y N 18 
A1EAH N5  C14 DOUB Y N 19 
A1EAH C8  N4  DOUB Y N 20 
A1EAH C8  C9  SING Y N 21 
A1EAH C11 C13 SING N N 22 
A1EAH C11 C9  SING N N 23 
A1EAH C13 N9  DOUB Y N 24 
A1EAH C13 C26 SING Y N 25 
A1EAH C14 C28 SING N N 26 
A1EAH N4  N3  SING Y N 27 
A1EAH N9  C23 SING Y N 28 
A1EAH C9  C10 DOUB Y N 29 
A1EAH C26 C25 DOUB Y N 30 
A1EAH C23 C24 DOUB Y N 31 
A1EAH C25 C24 SING Y N 32 
A1EAH N3  C10 SING Y N 33 
A1EAH N3  C7  SING N N 34 
A1EAH C10 O1  SING N N 35 
A1EAH N2  C7  DOUB Y N 36 
A1EAH N2  C6  SING Y N 37 
A1EAH C7  N1  SING Y N 38 
A1EAH C6  C1  DOUB Y N 39 
A1EAH C6  C5  SING Y N 40 
A1EAH C1  C2  SING Y N 41 
A1EAH N1  C5  SING Y N 42 
A1EAH C5  C4  DOUB Y N 43 
A1EAH C2  C3  DOUB Y N 44 
A1EAH C4  C3  SING Y N 45 
A1EAH C4  H1  SING N N 46 
A1EAH C11 H2  SING N N 47 
A1EAH N1  H5  SING N N 48 
A1EAH C3  H7  SING N N 49 
A1EAH C1  H8  SING N N 50 
A1EAH C19 H9  SING N N 51 
A1EAH C2  H10 SING N N 52 
A1EAH C20 H11 SING N N 53 
A1EAH C21 H12 SING N N 54 
A1EAH C22 H13 SING N N 55 
A1EAH C23 H14 SING N N 56 
A1EAH C24 H15 SING N N 57 
A1EAH C25 H16 SING N N 58 
A1EAH C26 H17 SING N N 59 
A1EAH C27 H18 SING N N 60 
A1EAH C27 H19 SING N N 61 
A1EAH C27 H20 SING N N 62 
A1EAH C28 H21 SING N N 63 
A1EAH C28 H22 SING N N 64 
A1EAH C28 H23 SING N N 65 
A1EAH N7  H24 SING N N 66 
A1EAH O1  H3  SING N N 67 
A1EAH O2  H4  SING N N 68 
# 
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 
A1EAH InChI            InChI                1.06  "InChI=1S/C28H23N9O2/c1-15-22(25(38)36(34-15)27-30-17-9-3-4-10-18(17)31-27)24(21-13-7-8-14-29-21)23-16(2)35-37(26(23)39)28-32-19-11-5-6-12-20(19)33-28/h3-14,24,38-39H,1-2H3,(H,30,31)(H,32,33)" 
A1EAH InChIKey         InChI                1.06  DJSJQMABIIXJLU-UHFFFAOYSA-N                                                                                                                                                                      
A1EAH SMILES_CANONICAL CACTVS               3.385 "Cc1nn(c2[nH]c3ccccc3n2)c(O)c1C(c4ccccn4)c5c(C)nn(c6[nH]c7ccccc7n6)c5O"                                                                                                                          
A1EAH SMILES           CACTVS               3.385 "Cc1nn(c2[nH]c3ccccc3n2)c(O)c1C(c4ccccn4)c5c(C)nn(c6[nH]c7ccccc7n6)c5O"                                                                                                                          
A1EAH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c(n(n1)c2[nH]c3ccccc3n2)O)C(c4ccccn4)c5c(nn(c5O)c6[nH]c7ccccc7n6)C"                                                                                                                        
A1EAH SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(c(n(n1)c2[nH]c3ccccc3n2)O)C(c4ccccn4)c5c(nn(c5O)c6[nH]c7ccccc7n6)C"                                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1EAH 
_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~{H}-benzimidazol-2-yl)-4-[[1-(1~{H}-benzimidazol-2-yl)-3-methyl-5-oxidanyl-pyrazol-4-yl]-pyridin-2-yl-methyl]-5-methyl-pyrazol-3-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EAH "Create component" 2024-08-08 PDBC 
A1EAH "Initial release"  2025-06-04 RCSB 
# 
