data_A1H93
# 
_chem_comp.id                                    A1H93 
_chem_comp.name                                  "(R)-[1-[2,5-bis(fluoranyl)-4-methoxy-phenyl]-1,2,3-triazol-4-yl]-(6-cyclopropylimidazo[1,5-a]pyrazin-5-yl)methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H16 F2 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-30 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        398.366 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H93 
_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        9F5R 
_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 
A1H93 N1  N1  N 0 1 Y N N N N N -11.227 28.545 -36.532 1.271  -0.426 0.430  N1  A1H93 1  
A1H93 N3  N2  N 0 1 Y N N N N N -11.179 29.864 -34.811 -0.605 -1.385 0.561  N3  A1H93 2  
A1H93 C4  C1  C 0 1 Y N N N N N -12.202 27.250 -38.369 3.425  -1.248 -0.304 C4  A1H93 3  
A1H93 C5  C2  C 0 1 Y N N N N N -11.349 28.245 -37.902 2.638  -0.214 0.187  C5  A1H93 4  
A1H93 C6  C3  C 0 1 Y N N N N N -11.113 28.580 -34.343 -0.806 -0.130 0.978  C6  A1H93 5  
A1H93 C7  C4  C 0 1 N N R N N N -11.095 28.313 -32.879 -2.108 0.465  1.449  C7  A1H93 6  
A1H93 C8  C5  C 0 1 Y N N N N N -10.559 29.440 -32.014 -3.161 0.273  0.389  C8  A1H93 7  
A1H93 C10 C6  C 0 1 N N N N N N -8.408  28.366 -31.381 -3.187 2.718  0.100  C10 A1H93 8  
A1H93 C13 C7  C 0 1 Y N N N N N -9.846  31.560 -30.352 -5.070 0.019  -1.544 C13 A1H93 9  
A1H93 C15 C8  C 0 1 Y N N N N N -12.157 32.405 -30.991 -4.808 -2.484 -1.022 C15 A1H93 10 
A1H93 C17 C9  C 0 1 Y N N N N N -11.179 27.729 -35.431 0.391  0.498  0.903  C17 A1H93 11 
A1H93 C1  C10 C 0 1 N N N N N N -12.636 26.749 -42.496 7.411  -0.703 -1.018 C1  A1H93 12 
A1H93 O1  O1  O 0 1 N N N N N N -11.811 27.810 -42.003 6.661  0.404  -0.514 O1  A1H93 13 
A1H93 C2  C11 C 0 1 Y N N N N N -11.671 27.840 -40.623 5.337  0.200  -0.284 C2  A1H93 14 
A1H93 C3  C12 C 0 1 Y N N N N N -12.347 27.026 -39.726 4.773  -1.040 -0.539 C3  A1H93 15 
A1H93 N2  N3  N 0 1 Y N N N N N -11.244 29.830 -36.128 0.632  -1.527 0.240  N2  A1H93 16 
A1H93 C9  C13 C 0 1 Y N N N N N -9.401  29.474 -31.309 -3.676 1.338  -0.254 C9  A1H93 17 
A1H93 C11 C14 C 0 1 N N N N N N -6.910  28.537 -31.261 -2.400 3.484  -0.965 C11 A1H93 18 
A1H93 C12 C15 C 0 1 N N N N N N -7.661  27.878 -30.147 -3.830 3.904  -0.623 C12 A1H93 19 
A1H93 N4  N4  N 0 1 Y N N N N N -9.044  30.547 -30.473 -4.613 1.199  -1.201 N4  A1H93 20 
A1H93 C14 C16 C 0 1 Y N N N N N -11.096 31.532 -30.993 -4.566 -1.131 -0.910 C14 A1H93 21 
A1H93 N5  N5  N 0 1 Y N N N N N -13.160 31.865 -31.752 -4.016 -3.105 -0.147 N5  A1H93 22 
A1H93 C16 C17 C 0 1 Y N N N N N -12.688 30.744 -32.283 -3.294 -2.225 0.504  C16 A1H93 23 
A1H93 N6  N6  N 0 1 Y N N N N N -11.443 30.474 -31.785 -3.597 -0.990 0.070  N6  A1H93 24 
A1H93 O2  O2  O 0 1 N N N N N N -12.412 27.934 -32.474 -2.520 -0.184 2.654  O2  A1H93 25 
A1H93 C18 C18 C 0 1 Y N N N N N -10.700 29.063 -38.799 3.202  1.029  0.437  C18 A1H93 26 
A1H93 F1  F1  F 0 1 N N N N N N -12.786 26.378 -37.529 2.876  -2.458 -0.548 F1  A1H93 27 
A1H93 C19 C19 C 0 1 Y N N N N N -10.889 28.877 -40.157 4.548  1.238  0.197  C19 A1H93 28 
A1H93 F2  F2  F 0 1 N N N N N N -10.339 29.745 -41.036 5.098  2.446  0.445  F2  A1H93 29 
A1H93 H5  H1  H 0 1 N N N N N N -10.433 27.449 -32.718 -1.973 1.531  1.638  H5  A1H93 30 
A1H93 H6  H2  H 0 1 N N N N N N -8.701  27.552 -32.060 -2.896 2.862  1.141  H6  A1H93 31 
A1H93 H11 H3  H 0 1 N N N N N N -9.555  32.418 -29.763 -5.826 -0.070 -2.310 H11 A1H93 32 
A1H93 H15 H5  H 0 1 N N N N N N -11.190 26.649 -35.417 0.605  1.523  1.165  H15 A1H93 33 
A1H93 H3  H6  H 0 1 N N N N N N -12.689 26.804 -43.593 7.360  -1.529 -0.309 H3  A1H93 34 
A1H93 H2  H7  H 0 1 N N N N N N -12.206 25.781 -42.198 6.992  -1.019 -1.974 H2  A1H93 35 
A1H93 H1  H8  H 0 1 N N N N N N -13.648 26.845 -42.075 8.450  -0.406 -1.157 H1  A1H93 36 
A1H93 H4  H9  H 0 1 N N N N N N -12.979 26.227 -40.083 5.385  -1.844 -0.920 H4  A1H93 37 
A1H93 H8  H10 H 0 1 N N N N N N -6.238  27.941 -31.896 -1.590 4.130  -0.625 H8  A1H93 38 
A1H93 H7  H11 H 0 1 N N N N N N -6.483  29.540 -31.116 -2.236 2.989  -1.922 H7  A1H93 39 
A1H93 H10 H12 H 0 1 N N N N N N -7.543  26.799 -29.967 -4.608 3.685  -1.355 H10 A1H93 40 
A1H93 H9  H13 H 0 1 N N N N N N -7.788  28.398 -29.186 -3.963 4.826  -0.057 H9  A1H93 41 
A1H93 H14 H15 H 0 1 N N N N N N -12.419 27.759 -31.540 -2.659 -1.136 2.559  H14 A1H93 42 
A1H93 H16 H16 H 0 1 N N N N N N -10.046 29.846 -38.444 2.591  1.834  0.818  H16 A1H93 43 
A1H93 H12 H17 H 0 1 N N N N N N -12.194 33.354 -30.477 -5.510 -2.954 -1.694 H12 A1H93 44 
A1H93 H17 H18 H 0 1 N N N N N N -13.211 30.133 -33.004 -2.570 -2.456 1.271  H17 A1H93 45 
# 
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 
A1H93 C1  O1  SING N N 1  
A1H93 O1  C2  SING N N 2  
A1H93 C2  C3  DOUB Y N 3  
A1H93 C3  C4  SING Y N 4  
A1H93 C4  C5  DOUB Y N 5  
A1H93 C5  N1  SING N N 6  
A1H93 N1  N2  SING Y N 7  
A1H93 N2  N3  DOUB Y N 8  
A1H93 N3  C6  SING Y N 9  
A1H93 C6  C7  SING N N 10 
A1H93 C7  C8  SING N N 11 
A1H93 C8  C9  DOUB Y N 12 
A1H93 C9  C10 SING N N 13 
A1H93 C10 C11 SING N N 14 
A1H93 C11 C12 SING N N 15 
A1H93 C9  N4  SING Y N 16 
A1H93 N4  C13 DOUB Y N 17 
A1H93 C13 C14 SING Y N 18 
A1H93 C14 C15 DOUB Y N 19 
A1H93 C15 N5  SING Y N 20 
A1H93 N5  C16 DOUB Y N 21 
A1H93 C16 N6  SING Y N 22 
A1H93 C7  O2  SING N N 23 
A1H93 C6  C17 DOUB Y N 24 
A1H93 C5  C18 SING Y N 25 
A1H93 C4  F1  SING N N 26 
A1H93 C2  C19 SING Y N 27 
A1H93 C19 F2  SING N N 28 
A1H93 C17 N1  SING Y N 29 
A1H93 C19 C18 DOUB Y N 30 
A1H93 N6  C8  SING Y N 31 
A1H93 C12 C10 SING N N 32 
A1H93 N6  C14 SING Y N 33 
A1H93 C7  H5  SING N N 34 
A1H93 C10 H6  SING N N 35 
A1H93 C13 H11 SING N N 36 
A1H93 C17 H15 SING N N 37 
A1H93 C1  H3  SING N N 38 
A1H93 C1  H2  SING N N 39 
A1H93 C1  H1  SING N N 40 
A1H93 C3  H4  SING N N 41 
A1H93 C11 H8  SING N N 42 
A1H93 C11 H7  SING N N 43 
A1H93 C12 H10 SING N N 44 
A1H93 C12 H9  SING N N 45 
A1H93 O2  H14 SING N N 46 
A1H93 C18 H16 SING N N 47 
A1H93 C15 H12 SING N N 48 
A1H93 C16 H17 SING N N 49 
# 
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 
A1H93 InChI            InChI                1.06  "InChI=1S/C19H16F2N6O2/c1-29-16-5-12(20)15(4-13(16)21)27-8-14(24-25-27)19(28)18-17(10-2-3-10)23-7-11-6-22-9-26(11)18/h4-10,19,28H,2-3H2,1H3/t19-/m0/s1" 
A1H93 InChIKey         InChI                1.06  FQZYKWGHIWGNGJ-IBGZPJMESA-N                                                                                                                             
A1H93 SMILES_CANONICAL CACTVS               3.385 "COc1cc(F)c(cc1F)n2cc(nn2)[C@H](O)c3n4cncc4cnc3C5CC5"                                                                                                   
A1H93 SMILES           CACTVS               3.385 "COc1cc(F)c(cc1F)n2cc(nn2)[CH](O)c3n4cncc4cnc3C5CC5"                                                                                                    
A1H93 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc(c(cc1F)n2cc(nn2)[C@@H](c3c(ncc4n3cnc4)C5CC5)O)F"                                                                                                
A1H93 SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cc(c(cc1F)n2cc(nn2)C(c3c(ncc4n3cnc4)C5CC5)O)F"                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1H93 
_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        "(~{R})-[1-[2,5-bis(fluoranyl)-4-methoxy-phenyl]-1,2,3-triazol-4-yl]-(6-cyclopropylimidazo[1,5-a]pyrazin-5-yl)methanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H93 "Create component" 2024-04-30 PDBE 
A1H93 "Initial release"  2025-04-02 RCSB 
# 
