data_A1H3F
# 
_chem_comp.id                                    A1H3F 
_chem_comp.name                                  "1-[3-[[5-[4-[2-(dimethylamino)ethoxy]-6-methyl-pyrimidin-5-yl]pyridin-2-yl]methyl]-1,2,3-oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H26 F3 N8 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2024-02-02 
_chem_comp.pdbx_modified_date                    2025-10-31 
_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                        543.521 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H3F 
_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        8RS7 
_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 
A1H3F C2  C1  C 0 1 N N N N N N 16.354 -19.087 -24.047 9.323  -1.215 -1.215 C2  A1H3F 1  
A1H3F C5  C2  C 0 1 Y N N N N N 15.207 -18.147 -23.767 8.292  -0.667 -0.262 C5  A1H3F 2  
A1H3F C6  C3  C 0 1 Y N N N N N 14.548 -18.265 -22.554 7.284  0.151  -0.731 C6  A1H3F 3  
A1H3F C7  C4  C 0 1 Y N N N N N 13.467 -17.438 -22.242 6.335  0.655  0.149  C7  A1H3F 4  
A1H3F C8  C5  C 0 1 Y N N N N N 13.064 -16.471 -23.165 6.404  0.335  1.498  C8  A1H3F 5  
A1H3F C12 C6  C 0 1 N N N N N N 12.468 -18.695 -20.375 4.082  1.416  0.224  C12 A1H3F 6  
A1H3F C15 C7  C 0 1 Y N N N N N 11.410 -19.685 -18.407 1.806  2.073  0.270  C15 A1H3F 7  
A1H3F C16 C8  C 0 1 Y N N N N N 11.958 -20.927 -18.230 0.686  2.739  -0.133 C16 A1H3F 8  
A1H3F C18 C9  C 0 1 N N N N N N 11.288 -22.890 -16.807 -1.669 2.787  0.709  C18 A1H3F 9  
A1H3F C19 C10 C 0 1 Y N N N N N 10.453 -23.801 -17.675 -2.574 1.584  0.642  C19 A1H3F 10 
A1H3F C21 C11 C 0 1 Y N N N N N 8.395  -24.255 -18.653 -3.184 -0.359 -0.436 C21 A1H3F 11 
A1H3F C23 C12 C 0 1 Y N N N N N 10.238 -25.761 -19.041 -4.385 0.310  1.537  C23 A1H3F 12 
A1H3F C24 C13 C 0 1 Y N N N N N 11.018 -24.939 -18.239 -3.556 1.417  1.602  C24 A1H3F 13 
A1H3F C27 C14 C 0 1 N N N N N N 7.665  -24.440 -21.844 -3.051 -3.272 0.803  C27 A1H3F 14 
A1H3F C31 C15 C 0 1 Y N N N N N 7.769  -27.612 -19.692 -6.429 -1.686 0.118  C31 A1H3F 15 
A1H3F C33 C16 C 0 1 N N N N N N 8.062  -29.416 -18.094 -8.404 -0.436 -0.295 C33 A1H3F 16 
A1H3F C34 C17 C 0 1 N N N N N N 8.713  -29.644 -16.725 -8.865 1.016  -0.433 C34 A1H3F 17 
A1H3F C36 C18 C 0 1 N N N N N N 8.572  -28.728 -14.464 -8.595 0.957  -2.839 C36 A1H3F 18 
A1H3F C37 C19 C 0 1 N N N N N N 6.863  -30.245 -15.237 -8.493 3.070  -1.661 C37 A1H3F 19 
A1H3F F1  F1  F 0 1 N N N N N N 17.165 -18.610 -25.074 9.775  -2.455 -0.752 F1  A1H3F 20 
A1H3F F3  F2  F 0 1 N N N N N N 15.824 -20.325 -24.420 8.749  -1.371 -2.482 F3  A1H3F 21 
A1H3F F4  F3  F 0 1 N N N N N N 17.143 -19.238 -22.900 10.400 -0.326 -1.298 F4  A1H3F 22 
A1H3F C9  C20 C 0 1 Y N N N N N 13.722 -16.352 -24.381 7.415  -0.484 1.961  C9  A1H3F 23 
A1H3F C10 C21 C 0 1 Y N N N N N 14.789 -17.188 -24.688 8.355  -0.989 1.082  C10 A1H3F 24 
A1H3F N11 N1  N 0 1 N N N N N N 12.784 -17.530 -21.013 5.311  1.485  -0.323 N11 A1H3F 25 
A1H3F O13 O1  O 0 1 N N N N N N 12.760 -19.785 -20.832 3.884  0.699  1.186  O13 A1H3F 26 
A1H3F N14 N2  N 0 1 N N N N N N 11.808 -18.606 -19.197 3.072  2.143  -0.294 N14 A1H3F 27 
A1H3F N17 N3  N 1 1 Y N N N N N 11.160 -21.528 -17.331 -0.271 2.347  0.722  N17 A1H3F 28 
A1H3F N20 N4  N 0 1 Y N N N N N 9.179  -23.502 -17.900 -2.420 0.709  -0.333 N20 A1H3F 29 
A1H3F C22 C22 C 0 1 Y N N N N N 8.895  -25.414 -19.260 -4.193 -0.601 0.495  C22 A1H3F 30 
A1H3F C25 C23 C 0 1 Y N N N N N 8.031  -26.281 -20.104 -5.053 -1.804 0.378  C25 A1H3F 31 
A1H3F C26 C24 C 0 1 Y N N N N N 7.451  -25.836 -21.311 -4.520 -3.083 0.524  C26 A1H3F 32 
A1H3F N28 N5  N 0 1 Y N N N N N 6.690  -26.679 -22.009 -5.323 -4.130 0.412  N28 A1H3F 33 
A1H3F C29 C25 C 0 1 Y N N N N N 6.467  -27.916 -21.592 -6.609 -3.979 0.168  C29 A1H3F 34 
A1H3F N30 N6  N 0 1 Y N N N N N 6.988  -28.378 -20.465 -7.160 -2.789 0.028  N30 A1H3F 35 
A1H3F O32 O2  O 0 1 N N N N N N 8.308  -28.076 -18.527 -7.000 -0.467 -0.033 O32 A1H3F 36 
A1H3F N35 N7  N 0 1 N N N N N N 7.817  -29.196 -15.639 -8.205 1.631  -1.593 N35 A1H3F 37 
A1H3F N38 N8  N 0 1 Y N N N N N 10.235 -20.703 -17.003 0.251  1.519  1.555  N38 A1H3F 38 
A1H3F O39 O3  O 0 1 Y N N N N N 10.352 -19.651 -17.582 1.428  1.338  1.331  O39 A1H3F 39 
A1H3F H1  H1  H 0 1 N N N N N N 14.875 -19.007 -21.840 7.233  0.399  -1.781 H1  A1H3F 40 
A1H3F H2  H2  H 0 1 N N N N N N 12.239 -15.814 -22.932 5.667  0.725  2.185  H2  A1H3F 41 
A1H3F H3  H3  H 0 1 N N N N N N 12.837 -21.334 -18.707 0.591  3.430  -0.958 H3  A1H3F 42 
A1H3F H4  H4  H 0 1 N N N N N N 10.925 -22.927 -15.769 -1.842 3.420  -0.162 H4  A1H3F 43 
A1H3F H5  H5  H 0 1 N N N N N N 12.341 -23.205 -16.839 -1.881 3.352  1.616  H5  A1H3F 44 
A1H3F H6  H6  H 0 1 N N N N N N 7.363  -23.975 -18.801 -3.028 -1.053 -1.248 H6  A1H3F 45 
A1H3F H7  H7  H 0 1 N N N N N N 10.656 -26.651 -19.488 -5.160 0.155  2.273  H7  A1H3F 46 
A1H3F H8  H8  H 0 1 N N N N N N 12.054 -25.181 -18.055 -3.674 2.142  2.393  H8  A1H3F 47 
A1H3F H9  H9  H 0 1 N N N N N N 7.123  -24.322 -22.794 -2.885 -3.281 1.880  H9  A1H3F 48 
A1H3F H10 H10 H 0 1 N N N N N N 7.290  -23.707 -21.114 -2.719 -4.218 0.376  H10 A1H3F 49 
A1H3F H11 H11 H 0 1 N N N N N N 8.739  -24.273 -22.012 -2.488 -2.453 0.355  H11 A1H3F 50 
A1H3F H12 H12 H 0 1 N N N N N N 6.977  -29.582 -18.015 -8.938 -0.910 0.529  H12 A1H3F 51 
A1H3F H13 H13 H 0 1 N N N N N N 8.488  -30.120 -18.824 -8.613 -0.973 -1.220 H13 A1H3F 52 
A1H3F H14 H14 H 0 1 N N N N N N 8.924  -30.716 -16.600 -9.946 1.043  -0.574 H14 A1H3F 53 
A1H3F H15 H15 H 0 1 N N N N N N 9.654  -29.077 -16.674 -8.603 1.568  0.469  H15 A1H3F 54 
A1H3F H16 H16 H 0 1 N N N N N N 7.870  -28.405 -13.681 -9.674 1.032  -2.971 H16 A1H3F 55 
A1H3F H17 H17 H 0 1 N N N N N N 9.197  -29.548 -14.080 -8.092 1.432  -3.681 H17 A1H3F 56 
A1H3F H18 H18 H 0 1 N N N N N N 9.213  -27.882 -14.753 -8.307 -0.093 -2.789 H18 A1H3F 57 
A1H3F H19 H19 H 0 1 N N N N N N 6.220  -29.866 -14.429 -8.055 3.569  -0.796 H19 A1H3F 58 
A1H3F H20 H20 H 0 1 N N N N N N 6.241  -30.525 -16.100 -8.066 3.483  -2.574 H20 A1H3F 59 
A1H3F H21 H21 H 0 1 N N N N N N 7.416  -31.127 -14.882 -9.572 3.225  -1.661 H21 A1H3F 60 
A1H3F H22 H22 H 0 1 N N N N N N 13.403 -15.605 -25.093 7.469  -0.734 3.011  H22 A1H3F 61 
A1H3F H23 H23 H 0 1 N N N N N N 15.293 -17.095 -25.638 9.145  -1.629 1.447  H23 A1H3F 62 
A1H3F H24 H24 H 0 1 N N N N N N 12.509 -16.675 -20.574 5.487  2.109  -1.045 H24 A1H3F 63 
A1H3F H25 H25 H 0 1 N N N N N N 11.587 -17.689 -18.865 3.230  2.715  -1.061 H25 A1H3F 64 
A1H3F H26 H26 H 0 1 N N N N N N 5.843  -28.566 -22.187 -7.232 -4.857 0.083  H26 A1H3F 65 
# 
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 
A1H3F F1  C2  SING N N 1  
A1H3F C10 C9  DOUB Y N 2  
A1H3F C10 C5  SING Y N 3  
A1H3F F3  C2  SING N N 4  
A1H3F C9  C8  SING Y N 5  
A1H3F C2  C5  SING N N 6  
A1H3F C2  F4  SING N N 7  
A1H3F C5  C6  DOUB Y N 8  
A1H3F C8  C7  DOUB Y N 9  
A1H3F C6  C7  SING Y N 10 
A1H3F C7  N11 SING N N 11 
A1H3F N28 C29 DOUB Y N 12 
A1H3F N28 C26 SING Y N 13 
A1H3F C27 C26 SING N N 14 
A1H3F C29 N30 SING Y N 15 
A1H3F C26 C25 DOUB Y N 16 
A1H3F N11 C12 SING N N 17 
A1H3F O13 C12 DOUB N N 18 
A1H3F N30 C31 DOUB Y N 19 
A1H3F C12 N14 SING N N 20 
A1H3F C25 C31 SING Y N 21 
A1H3F C25 C22 SING N N 22 
A1H3F C31 O32 SING N N 23 
A1H3F C22 C23 DOUB Y N 24 
A1H3F C22 C21 SING Y N 25 
A1H3F N14 C15 SING N N 26 
A1H3F C23 C24 SING Y N 27 
A1H3F C21 N20 DOUB Y N 28 
A1H3F O32 C33 SING N N 29 
A1H3F C15 C16 DOUB Y N 30 
A1H3F C15 O39 SING Y N 31 
A1H3F C24 C19 DOUB Y N 32 
A1H3F C16 N17 SING Y N 33 
A1H3F C33 C34 SING N N 34 
A1H3F N20 C19 SING Y N 35 
A1H3F C19 C18 SING N N 36 
A1H3F O39 N38 SING Y N 37 
A1H3F N17 N38 DOUB Y N 38 
A1H3F N17 C18 SING N N 39 
A1H3F C34 N35 SING N N 40 
A1H3F N35 C37 SING N N 41 
A1H3F N35 C36 SING N N 42 
A1H3F C6  H1  SING N N 43 
A1H3F C8  H2  SING N N 44 
A1H3F C16 H3  SING N N 45 
A1H3F C18 H4  SING N N 46 
A1H3F C18 H5  SING N N 47 
A1H3F C21 H6  SING N N 48 
A1H3F C23 H7  SING N N 49 
A1H3F C24 H8  SING N N 50 
A1H3F C27 H9  SING N N 51 
A1H3F C27 H10 SING N N 52 
A1H3F C27 H11 SING N N 53 
A1H3F C33 H12 SING N N 54 
A1H3F C33 H13 SING N N 55 
A1H3F C34 H14 SING N N 56 
A1H3F C34 H15 SING N N 57 
A1H3F C36 H16 SING N N 58 
A1H3F C36 H17 SING N N 59 
A1H3F C36 H18 SING N N 60 
A1H3F C37 H19 SING N N 61 
A1H3F C37 H20 SING N N 62 
A1H3F C37 H21 SING N N 63 
A1H3F C9  H22 SING N N 64 
A1H3F C10 H23 SING N N 65 
A1H3F N11 H24 SING N N 66 
A1H3F N14 H25 SING N N 67 
A1H3F C29 H26 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 
A1H3F InChI            InChI                1.06  "InChI=1S/C25H25F3N8O3/c1-16-22(23(31-15-30-16)38-10-9-35(2)3)17-7-8-20(29-12-17)13-36-14-21(39-34-36)33-24(37)32-19-6-4-5-18(11-19)25(26,27)28/h4-8,11-12,14-15H,9-10,13H2,1-3H3,(H-,32,33,34,37)/p+1" 
A1H3F InChIKey         InChI                1.06  RCCQGUWPTDCULB-UHFFFAOYSA-O                                                                                                                                                                             
A1H3F SMILES_CANONICAL CACTVS               3.385 "CN(C)CCOc1ncnc(C)c1c2ccc(C[n+]3cc(NC(=O)Nc4cccc(c4)C(F)(F)F)on3)nc2"                                                                                                                                   
A1H3F SMILES           CACTVS               3.385 "CN(C)CCOc1ncnc(C)c1c2ccc(C[n+]3cc(NC(=O)Nc4cccc(c4)C(F)(F)F)on3)nc2"                                                                                                                                   
A1H3F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c(ncn1)OCCN(C)C)c2ccc(nc2)C[n+]3cc(on3)NC(=O)Nc4cccc(c4)C(F)(F)F"                                                                                                                                 
A1H3F SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(c(ncn1)OCCN(C)C)c2ccc(nc2)C[n+]3cc(on3)NC(=O)Nc4cccc(c4)C(F)(F)F"                                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1H3F 
_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        "1-[3-[[5-[4-[2-(dimethylamino)ethoxy]-6-methyl-pyrimidin-5-yl]pyridin-2-yl]methyl]-1,2,3-oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H3F "Create component" 2024-02-02 PDBE 
A1H3F "Initial release"  2025-11-05 RCSB 
# 
