data_A1BHF
# 
_chem_comp.id                                    A1BHF 
_chem_comp.name                                  "2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-({4-[1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl]phenyl}methyl)-7-(2,2,2-trifluoroethyl)-7,9-dihydro-8H-purin-8-imine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H23 F6 N9 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-14 
_chem_comp.pdbx_modified_date                    2025-01-24 
_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                        603.522 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BHF 
_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        9EBS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1BHF C10  C1  C 0 1 N N N N N N 126.841 140.837 171.090 4.834  1.643  -3.816 C10  A1BHF 1  
A1BHF C15  C2  C 0 1 Y N N N N N 131.590 138.606 173.310 2.772  -1.966 0.237  C15  A1BHF 2  
A1BHF C17  C3  C 0 1 N N N N N N 133.839 139.126 174.343 2.366  -4.471 0.028  C17  A1BHF 3  
A1BHF C22  C4  C 0 1 N N N N N N 131.570 139.771 175.192 1.236  -2.847 1.604  C22  A1BHF 4  
A1BHF C26  C5  C 0 1 Y N N N N N 128.912 141.604 175.114 -0.778 -0.301 2.231  C26  A1BHF 5  
A1BHF C28  C6  C 0 1 Y N N N N N 128.711 143.304 173.392 -1.990 1.392  1.049  C28  A1BHF 6  
A1BHF C01  C7  C 0 1 N N N N N N 129.211 133.718 170.670 4.865  3.028  3.237  C01  A1BHF 7  
A1BHF C03  C8  C 0 1 Y N N N N N 128.358 135.910 170.677 4.509  2.708  0.913  C03  A1BHF 8  
A1BHF C05  C9  C 0 1 Y N N N N N 126.500 136.323 169.375 4.989  4.466  -0.491 C05  A1BHF 9  
A1BHF C07  C10 C 0 1 Y N N N N N 127.571 138.143 170.314 4.199  2.536  -1.462 C07  A1BHF 10 
A1BHF C08  C11 C 0 1 N N N N N N 127.637 139.664 170.506 3.800  1.766  -2.694 C08  A1BHF 11 
A1BHF C09  C12 C 0 1 N N N N N N 126.519 140.321 169.687 3.619  2.555  -3.993 C09  A1BHF 12 
A1BHF C11  C13 C 0 1 Y N N N N N 128.500 137.277 170.902 4.118  1.946  -0.201 C11  A1BHF 13 
A1BHF C12  C14 C 0 1 Y N N N N N 129.561 137.735 171.716 3.635  0.554  -0.041 C12  A1BHF 14 
A1BHF C14  C15 C 0 1 Y N N N N N 131.854 137.859 172.116 3.749  -1.655 -0.695 C14  A1BHF 15 
A1BHF C18  C16 C 0 1 N N N N N N 134.265 138.057 175.373 1.428  -4.684 -1.161 C18  A1BHF 16 
A1BHF C25  C17 C 0 1 N N N N N N 129.093 140.100 175.514 0.502  -0.783 2.865  C25  A1BHF 17 
A1BHF C27  C18 C 0 1 Y N N N N N 128.868 141.961 173.760 -0.822 0.945  1.630  C27  A1BHF 18 
A1BHF C29  C19 C 0 1 Y N N N N N 128.602 144.291 174.380 -3.129 0.586  1.068  C29  A1BHF 19 
A1BHF C30  C20 C 0 1 Y N N N N N 128.649 143.934 175.734 -3.076 -0.671 1.670  C30  A1BHF 20 
A1BHF C31  C21 C 0 1 Y N N N N N 128.806 142.589 176.103 -1.902 -1.107 2.249  C31  A1BHF 21 
A1BHF C32  C22 C 0 1 Y N N N N N 128.444 145.647 174.010 -4.385 1.060  0.447  C32  A1BHF 22 
A1BHF C34  C23 C 0 1 Y N N N N N 127.549 147.496 173.327 -6.361 1.075  -0.433 C34  A1BHF 23 
A1BHF C35  C24 C 0 1 Y N N N N N 128.894 147.731 173.624 -5.938 2.356  -0.411 C35  A1BHF 24 
A1BHF C37  C25 C 0 1 N N N N N N 130.803 146.353 174.457 -3.837 3.526  0.378  C37  A1BHF 25 
A1BHF C38  C26 C 0 1 N N N N N N 126.533 148.540 172.809 -7.688 0.594  -0.959 C38  A1BHF 26 
A1BHF C42  C27 C 0 1 Y N N N N N 130.292 138.875 173.636 2.246  -0.936 1.030  C42  A1BHF 27 
A1BHF F19  F1  F 0 1 N N N N N N 133.169 137.336 175.753 1.671  -3.704 -2.129 F19  A1BHF 28 
A1BHF F20  F2  F 0 1 N N N N N N 135.183 137.213 174.813 1.654  -5.950 -1.712 F20  A1BHF 29 
A1BHF F21  F3  F 0 1 N N N N N N 134.808 138.674 176.466 0.100  -4.594 -0.729 F21  A1BHF 30 
A1BHF F39  F4  F 0 1 N N N N N N 126.395 148.407 171.456 -7.819 -0.777 -0.709 F39  A1BHF 31 
A1BHF F40  F5  F 0 1 N N N N N N 125.323 148.345 173.415 -8.722 1.286  -0.320 F40  A1BHF 32 
A1BHF F41  F6  F 0 1 N N N N N N 126.987 149.798 173.091 -7.755 0.825  -2.337 F41  A1BHF 33 
A1BHF N04  N1  N 0 1 Y N N N N N 127.364 135.472 169.918 4.931  3.952  0.721  N04  A1BHF 34 
A1BHF N06  N2  N 0 1 Y N N N N N 126.601 137.629 169.570 4.637  3.781  -1.561 N06  A1BHF 35 
A1BHF N13  N3  N 0 1 Y N N N N N 130.818 137.450 171.369 4.152  -0.398 -0.806 N13  A1BHF 36 
A1BHF N16  N4  N 0 1 N N N N N N 132.374 139.170 174.284 2.130  -3.145 0.605  N16  A1BHF 37 
A1BHF N23  N5  N 0 1 N N N N N N 131.956 140.386 176.224 0.451  -3.702 2.201  N23  A1BHF 38 
A1BHF N24  N6  N 0 1 N N N N N N 130.294 139.594 174.808 1.300  -1.500 1.868  N24  A1BHF 39 
A1BHF N33  N7  N 0 1 Y N N N N N 127.312 146.206 173.577 -5.402 0.306  0.095  N33  A1BHF 40 
A1BHF N36  N8  N 0 1 Y N N N N N 129.406 146.572 174.040 -4.688 2.356  0.147  N36  A1BHF 41 
A1BHF N43  N9  N 0 1 Y N N N N N 129.282 138.426 172.832 2.698  0.298  0.863  N43  A1BHF 42 
A1BHF O02  O1  O 0 1 N N N N N N 129.262 135.005 171.242 4.450  2.185  2.161  O02  A1BHF 43 
A1BHF H101 H1  H 0 0 N N N N N N 127.322 141.818 171.218 5.802  2.119  -3.662 H101 A1BHF 44 
A1BHF H102 H2  H 0 0 N N N N N N 126.134 140.665 171.915 4.852  0.712  -4.384 H102 A1BHF 45 
A1BHF H171 H3  H 0 0 N N N N N N 134.226 140.109 174.649 2.177  -5.234 0.783  H171 A1BHF 46 
A1BHF H172 H4  H 0 0 N N N N N N 134.241 138.866 173.353 3.401  -4.541 -0.308 H172 A1BHF 47 
A1BHF H281 H5  H 0 0 N N N N N N 128.674 143.578 172.348 -2.023 2.365  0.580  H281 A1BHF 48 
A1BHF H013 H6  H 0 0 N N N N N N 129.947 133.067 171.165 4.769  2.488  4.179  H013 A1BHF 49 
A1BHF H012 H7  H 0 0 N N N N N N 128.203 133.298 170.802 5.905  3.319  3.091  H012 A1BHF 50 
A1BHF H011 H8  H 0 0 N N N N N N 129.443 133.784 169.597 4.239  3.919  3.264  H011 A1BHF 51 
A1BHF H051 H9  H 0 0 N N N N N N 125.698 135.941 168.761 5.337  5.481  -0.612 H051 A1BHF 52 
A1BHF H081 H10 H 0 0 N N N N N N 128.610 140.031 170.148 3.139  0.917  -2.524 H081 A1BHF 53 
A1BHF H091 H11 H 0 0 N N N N N N 126.768 140.931 168.806 3.787  3.631  -3.955 H091 A1BHF 54 
A1BHF H092 H12 H 0 0 N N N N N N 125.580 139.778 169.503 2.837  2.225  -4.677 H092 A1BHF 55 
A1BHF H141 H13 H 0 0 N N N N N N 132.868 137.630 171.823 4.175  -2.425 -1.321 H141 A1BHF 56 
A1BHF H251 H14 H 0 0 N N N N N N 129.233 140.015 176.602 1.067  0.071  3.237  H251 A1BHF 57 
A1BHF H252 H15 H 0 0 N N N N N N 128.208 139.522 175.212 0.268  -1.453 3.692  H252 A1BHF 58 
A1BHF H271 H16 H 0 0 N N N N N N 128.955 141.200 172.999 0.060  1.568  1.616  H271 A1BHF 59 
A1BHF H301 H17 H 0 0 N N N N N N 128.564 144.695 176.495 -3.954 -1.300 1.688  H301 A1BHF 60 
A1BHF H311 H18 H 0 0 N N N N N N 128.845 142.315 177.147 -1.860 -2.080 2.715  H311 A1BHF 61 
A1BHF H351 H19 H 0 0 N N N N N N 129.418 148.671 173.534 -6.483 3.218  -0.767 H351 A1BHF 62 
A1BHF H373 H20 H 0 0 N N N N N N 130.938 145.301 174.749 -3.139 3.637  -0.452 H373 A1BHF 63 
A1BHF H371 H21 H 0 0 N N N N N N 131.477 146.591 173.621 -4.459 4.418  0.452  H371 A1BHF 64 
A1BHF H372 H22 H 0 0 N N N N N N 131.036 147.004 175.313 -3.280 3.393  1.306  H372 A1BHF 65 
A1BHF H231 H23 H 0 0 N N N N N N 131.189 140.746 176.754 -0.151 -3.402 2.900  H231 A1BHF 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 
A1BHF O02 C01  SING N N 1  
A1BHF C03 O02  SING N N 2  
A1BHF N04 C03  DOUB Y N 3  
A1BHF C05 N04  SING Y N 4  
A1BHF N06 C05  DOUB Y N 5  
A1BHF C07 N06  SING Y N 6  
A1BHF C09 C08  SING N N 7  
A1BHF C10 C09  SING N N 8  
A1BHF C08 C07  SING N N 9  
A1BHF C11 C07  DOUB Y N 10 
A1BHF C12 C11  SING N N 11 
A1BHF N13 C12  DOUB Y N 12 
A1BHF C14 N13  SING Y N 13 
A1BHF C15 C14  DOUB Y N 14 
A1BHF N16 C15  SING N N 15 
A1BHF C18 C17  SING N N 16 
A1BHF F19 C18  SING N N 17 
A1BHF F20 C18  SING N N 18 
A1BHF F21 C18  SING N N 19 
A1BHF C17 N16  SING N N 20 
A1BHF C22 N16  SING N N 21 
A1BHF N23 C22  DOUB N N 22 
A1BHF N24 C22  SING N N 23 
A1BHF C26 C25  SING N N 24 
A1BHF C27 C26  DOUB Y N 25 
A1BHF C28 C27  SING Y N 26 
A1BHF C29 C28  DOUB Y N 27 
A1BHF C31 C30  DOUB Y N 28 
A1BHF C30 C29  SING Y N 29 
A1BHF C32 C29  SING N N 30 
A1BHF N33 C32  DOUB Y N 31 
A1BHF C34 N33  SING Y N 32 
A1BHF N36 C35  SING Y N 33 
A1BHF C37 N36  SING N N 34 
A1BHF C35 C34  DOUB Y N 35 
A1BHF C38 C34  SING N N 36 
A1BHF F39 C38  SING N N 37 
A1BHF F40 C38  SING N N 38 
A1BHF F41 C38  SING N N 39 
A1BHF C25 N24  SING N N 40 
A1BHF C42 N24  SING N N 41 
A1BHF N43 C42  DOUB Y N 42 
A1BHF C03 C11  SING Y N 43 
A1BHF C08 C10  SING N N 44 
A1BHF C12 N43  SING Y N 45 
A1BHF C15 C42  SING Y N 46 
A1BHF C26 C31  SING Y N 47 
A1BHF C32 N36  SING Y N 48 
A1BHF C10 H101 SING N N 49 
A1BHF C10 H102 SING N N 50 
A1BHF C17 H171 SING N N 51 
A1BHF C17 H172 SING N N 52 
A1BHF C28 H281 SING N N 53 
A1BHF C01 H013 SING N N 54 
A1BHF C01 H012 SING N N 55 
A1BHF C01 H011 SING N N 56 
A1BHF C05 H051 SING N N 57 
A1BHF C08 H081 SING N N 58 
A1BHF C09 H091 SING N N 59 
A1BHF C09 H092 SING N N 60 
A1BHF C14 H141 SING N N 61 
A1BHF C25 H251 SING N N 62 
A1BHF C25 H252 SING N N 63 
A1BHF C27 H271 SING N N 64 
A1BHF C30 H301 SING N N 65 
A1BHF C31 H311 SING N N 66 
A1BHF C35 H351 SING N N 67 
A1BHF C37 H373 SING N N 68 
A1BHF C37 H371 SING N N 69 
A1BHF C37 H372 SING N N 70 
A1BHF N23 H231 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 
A1BHF SMILES           ACDLabs              14.52   "FC(F)(F)c1nc(n(C)c1)c1ccc(cc1)CN1c2nc(ncc2N(CC(F)(F)F)C1=N)c1c(ncnc1OC)C1CC1"                                                                                                                          
A1BHF InChI            InChI                1.06    "InChI=1S/C27H23F6N9O/c1-40-11-18(27(31,32)33)38-22(40)16-5-3-14(4-6-16)10-41-23-17(42(25(41)34)12-26(28,29)30)9-35-21(39-23)19-20(15-7-8-15)36-13-37-24(19)43-2/h3-6,9,11,13,15,34H,7-8,10,12H2,1-2H3" 
A1BHF InChIKey         InChI                1.06    NKGSHRLGUQURMS-UHFFFAOYSA-N                                                                                                                                                                             
A1BHF SMILES_CANONICAL CACTVS               3.385   "COc1ncnc(C2CC2)c1c3ncc4N(CC(F)(F)F)C(=N)N(Cc5ccc(cc5)c6nc(cn6C)C(F)(F)F)c4n3"                                                                                                                          
A1BHF SMILES           CACTVS               3.385   "COc1ncnc(C2CC2)c1c3ncc4N(CC(F)(F)F)C(=N)N(Cc5ccc(cc5)c6nc(cn6C)C(F)(F)F)c4n3"                                                                                                                          
A1BHF SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cn1cc(nc1c2ccc(cc2)CN3c4c(cnc(n4)c5c(ncnc5OC)C6CC6)N(C3=N)CC(F)(F)F)C(F)(F)F"                                                                                                                          
A1BHF SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cn1cc(nc1c2ccc(cc2)CN3c4c(cnc(n4)c5c(ncnc5OC)C6CC6)N(C3=N)CC(F)(F)F)C(F)(F)F"                                                                                                                          
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1BHF "SYSTEMATIC NAME" ACDLabs              14.52   "2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-({4-[1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl]phenyl}methyl)-7-(2,2,2-trifluoroethyl)-7,9-dihydro-8H-purin-8-imine" 
A1BHF "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-(4-cyclopropyl-6-methoxy-pyrimidin-5-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-[2,2,2-tris(fluoranyl)ethyl]purin-8-imine"              
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BHF "Create component" 2024-11-14 RCSB 
A1BHF "Initial release"  2025-01-29 RCSB 
# 
