data_A1D54
# 
_chem_comp.id                                    A1D54 
_chem_comp.name                                  "(2~{S})-1,1,1-tris(fluoranyl)-2-(4-pyrazol-1-ylphenyl)-3-[5-[[1-(trifluoromethyl)cyclopropyl]methyl]-1~{H}-imidazol-2-yl]propan-2-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H18 F6 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         MK-5046 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-06 
_chem_comp.pdbx_modified_date                    2024-09-06 
_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                        444.374 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D54 
_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        8Y53 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
# 
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 
A1D54 C12  C1  C 0 1 N N N N N N 105.211 85.060 66.463 2.597  1.013  -0.181 C12  A1D54 1  
A1D54 C18  C2  C 0 1 Y N N N N N 109.730 89.839 70.807 -1.485 -1.421 1.256  C18  A1D54 2  
A1D54 C17  C3  C 0 1 Y N N N N N 108.531 90.570 70.663 -1.754 -0.620 0.161  C17  A1D54 3  
A1D54 C19  C4  C 0 1 Y N N N N N 109.772 88.687 71.569 -0.437 -2.320 1.214  C19  A1D54 4  
A1D54 C21  C5  C 0 1 Y N N N N N 107.436 88.903 72.043 0.067  -1.621 -1.029 C21  A1D54 5  
A1D54 C24  C6  C 0 1 Y N N N N N 108.911 85.944 72.280 2.240  -3.534 -1.022 C24  A1D54 6  
A1D54 C26  C7  C 0 1 Y N N N N N 108.642 85.421 74.461 2.824  -4.894 0.641  C26  A1D54 7  
A1D54 C28  C8  C 0 1 N N N N N N 108.537 93.137 70.708 -4.173 -0.318 -0.295 C28  A1D54 8  
A1D54 O01  O1  O 0 1 N N N N N N 109.662 92.015 69.082 -3.092 0.799  1.556  O01  A1D54 9  
A1D54 C02  C9  C 0 1 N N S N N N 108.472 91.869 69.800 -2.898 0.360  0.210  C02  A1D54 10 
A1D54 C03  C10 C 0 1 N N N N N N 107.352 91.682 68.729 -2.575 1.564  -0.677 C03  A1D54 11 
A1D54 C04  C11 C 0 1 Y N N N N N 107.486 90.365 67.851 -1.322 2.235  -0.178 C04  A1D54 12 
A1D54 N05  N1  N 0 1 Y N N N N N 108.618 89.801 67.351 -1.135 2.697  1.029  N05  A1D54 13 
A1D54 C06  C12 C 0 1 Y N N N N N 108.353 88.729 66.589 0.095  3.225  1.115  C06  A1D54 14 
A1D54 C07  C13 C 0 1 Y N N N N N 106.993 88.559 66.679 0.693  3.086  -0.084 C07  A1D54 15 
A1D54 C08  C14 C 0 1 N N N N N N 106.201 87.378 66.031 2.083  3.536  -0.452 C08  A1D54 16 
A1D54 C09  C15 C 0 1 N N N N N N 106.047 86.244 67.040 3.091  2.455  -0.052 C09  A1D54 17 
A1D54 C10  C16 C 0 1 N N N N N N 105.655 86.553 68.507 4.049  2.774  1.097  C10  A1D54 18 
A1D54 C11  C17 C 0 1 N N N N N N 107.038 85.965 68.206 4.569  2.725  -0.342 C11  A1D54 19 
A1D54 N16  N2  N 0 1 Y N N N N N 106.493 89.557 67.413 -0.203 2.453  -0.902 N16  A1D54 20 
A1D54 C20  C18 C 0 1 Y N N N N N 108.631 88.221 72.191 0.342  -2.423 0.070  C20  A1D54 21 
A1D54 C22  C19 C 0 1 Y N N N N N 107.381 90.069 71.293 -0.975 -0.716 -0.978 C22  A1D54 22 
A1D54 N23  N3  N 0 1 Y N N N N N 108.671 87.008 72.952 1.407  -3.335 0.025  N23  A1D54 23 
A1D54 C25  C20 C 0 1 Y N N N N N 108.899 84.938 73.162 3.125  -4.494 -0.666 C25  A1D54 24 
A1D54 N27  N4  N 0 1 Y N N N N N 108.486 86.754 74.296 1.795  -4.200 1.055  N27  A1D54 25 
A1D54 F13  F1  F 0 1 N N N N N N 105.267 83.940 67.235 2.803  0.565  -1.490 F13  A1D54 26 
A1D54 F14  F2  F 0 1 N N N N N N 103.914 85.460 66.406 3.305  0.197  0.708  F14  A1D54 27 
A1D54 F15  F3  F 0 1 N N N N N N 105.608 84.728 65.199 1.233  0.958  0.122  F15  A1D54 28 
A1D54 F29  F4  F 0 1 N N N N N N 107.543 93.101 71.640 -3.982 -0.747 -1.613 F29  A1D54 29 
A1D54 F30  F5  F 0 1 N N N N N N 108.560 94.248 69.924 -4.467 -1.420 0.516  F30  A1D54 30 
A1D54 F31  F6  F 0 1 N N N N N N 109.769 92.724 71.082 -5.234 0.591  -0.249 F31  A1D54 31 
A1D54 H181 H1  H 0 0 N N N N N N 110.627 90.185 70.315 -2.091 -1.340 2.145  H181 A1D54 32 
A1D54 H191 H2  H 0 0 N N N N N N 110.702 88.149 71.678 -0.224 -2.942 2.071  H191 A1D54 33 
A1D54 H211 H3  H 0 0 N N N N N N 106.541 88.525 72.514 0.671  -1.699 -1.921 H211 A1D54 34 
A1D54 H241 H4  H 0 0 N N N N N N 109.087 85.873 71.217 2.202  -3.023 -1.972 H241 A1D54 35 
A1D54 H261 H5  H 0 0 N N N N N N 108.583 84.855 75.379 3.351  -5.647 1.209  H261 A1D54 36 
A1D54 H011 H6  H 0 0 N N N N N N 110.385 92.133 69.687 -2.322 1.239  1.941  H011 A1D54 37 
A1D54 H032 H7  H 0 0 N N N N N N 107.377 92.549 68.052 -2.424 1.230  -1.703 H032 A1D54 38 
A1D54 H031 H8  H 0 0 N N N N N N 106.383 91.650 69.249 -3.404 2.272  -0.644 H031 A1D54 39 
A1D54 H061 H10 H 0 0 N N N N N N 109.055 88.131 66.028 0.528  3.686  1.990  H061 A1D54 40 
A1D54 H081 H11 H 0 0 N N N N N N 105.206 87.731 65.724 2.139  3.703  -1.527 H081 A1D54 41 
A1D54 H082 H12 H 0 0 N N N N N N 106.748 87.011 65.150 2.317  4.462  0.073  H082 A1D54 42 
A1D54 H101 H13 H 0 0 N N N N N N 105.564 87.597 68.842 3.963  3.754  1.568  H101 A1D54 43 
A1D54 H102 H14 H 0 0 N N N N N N 104.896 85.938 69.013 4.328  1.956  1.762  H102 A1D54 44 
A1D54 H111 H15 H 0 0 N N N N N N 107.269 84.929 68.495 5.189  1.875  -0.624 H111 A1D54 45 
A1D54 H112 H16 H 0 0 N N N N N N 107.937 86.588 68.324 4.823  3.673  -0.817 H112 A1D54 46 
A1D54 H161 H17 H 0 0 N N N N N N 105.522 89.688 67.611 -0.063 2.212  -1.832 H161 A1D54 47 
A1D54 H221 H18 H 0 0 N N N N N N 106.444 90.596 71.193 -1.188 -0.088 -1.831 H221 A1D54 48 
A1D54 H251 H19 H 0 0 N N N N N N 109.063 83.900 72.913 3.923  -4.882 -1.281 H251 A1D54 49 
# 
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 
A1D54 F15 C12  SING N N 1  
A1D54 C08 C07  SING N N 2  
A1D54 C08 C09  SING N N 3  
A1D54 F14 C12  SING N N 4  
A1D54 C12 C09  SING N N 5  
A1D54 C12 F13  SING N N 6  
A1D54 C06 C07  DOUB Y N 7  
A1D54 C06 N05  SING Y N 8  
A1D54 C07 N16  SING Y N 9  
A1D54 C09 C11  SING N N 10 
A1D54 C09 C10  SING N N 11 
A1D54 N05 C04  DOUB Y N 12 
A1D54 N16 C04  SING Y N 13 
A1D54 C04 C03  SING N N 14 
A1D54 C11 C10  SING N N 15 
A1D54 C03 C02  SING N N 16 
A1D54 O01 C02  SING N N 17 
A1D54 C02 C17  SING N N 18 
A1D54 C02 C28  SING N N 19 
A1D54 F30 C28  SING N N 20 
A1D54 C17 C18  DOUB Y N 21 
A1D54 C17 C22  SING Y N 22 
A1D54 C28 F31  SING N N 23 
A1D54 C28 F29  SING N N 24 
A1D54 C18 C19  SING Y N 25 
A1D54 C22 C21  DOUB Y N 26 
A1D54 C19 C20  DOUB Y N 27 
A1D54 C21 C20  SING Y N 28 
A1D54 C20 N23  SING N N 29 
A1D54 C24 N23  SING Y N 30 
A1D54 C24 C25  DOUB Y N 31 
A1D54 N23 N27  SING Y N 32 
A1D54 C25 C26  SING Y N 33 
A1D54 N27 C26  DOUB Y N 34 
A1D54 C18 H181 SING N N 35 
A1D54 C19 H191 SING N N 36 
A1D54 C21 H211 SING N N 37 
A1D54 C24 H241 SING N N 38 
A1D54 C26 H261 SING N N 39 
A1D54 O01 H011 SING N N 40 
A1D54 C03 H032 SING N N 41 
A1D54 C03 H031 SING N N 42 
A1D54 C06 H061 SING N N 43 
A1D54 C08 H081 SING N N 44 
A1D54 C08 H082 SING N N 45 
A1D54 C10 H101 SING N N 46 
A1D54 C10 H102 SING N N 47 
A1D54 C11 H111 SING N N 48 
A1D54 C11 H112 SING N N 49 
A1D54 N16 H161 SING N N 50 
A1D54 C22 H221 SING N N 51 
A1D54 C25 H251 SING N N 52 
# 
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 
A1D54 InChI            InChI                1.06  "InChI=1S/C20H18F6N4O/c21-19(22,23)17(6-7-17)10-14-12-27-16(29-14)11-18(31,20(24,25)26)13-2-4-15(5-3-13)30-9-1-8-28-30/h1-5,8-9,12,31H,6-7,10-11H2,(H,27,29)/t18-/m0/s1" 
A1D54 InChIKey         InChI                1.06  UJINBEQCDMOAHM-SFHVURJKSA-N                                                                                                                                              
A1D54 SMILES_CANONICAL CACTVS               3.385 "O[C@@](Cc1[nH]c(CC2(CC2)C(F)(F)F)cn1)(c3ccc(cc3)n4cccn4)C(F)(F)F"                                                                                                       
A1D54 SMILES           CACTVS               3.385 "O[C](Cc1[nH]c(CC2(CC2)C(F)(F)F)cn1)(c3ccc(cc3)n4cccn4)C(F)(F)F"                                                                                                         
A1D54 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cnn(c1)c2ccc(cc2)[C@@](Cc3[nH]c(cn3)CC4(CC4)C(F)(F)F)(C(F)(F)F)O"                                                                                                     
A1D54 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cnn(c1)c2ccc(cc2)C(Cc3[nH]c(cn3)CC4(CC4)C(F)(F)F)(C(F)(F)F)O"                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1D54 
_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~{S})-1,1,1-tris(fluoranyl)-2-(4-pyrazol-1-ylphenyl)-3-[5-[[1-(trifluoromethyl)cyclopropyl]methyl]-1~{H}-imidazol-2-yl]propan-2-ol" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1D54 
_pdbx_chem_comp_synonyms.name         MK-5046 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D54 "Create component" 2024-02-06 PDBC 
A1D54 "Initial release"  2024-09-11 RCSB 
# 
