data_A1BNO
# 
_chem_comp.id                                    A1BNO 
_chem_comp.name                                  "(2S)-2-{3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl}-N-{6-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-2-yl}propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H19 F3 N10 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-06 
_chem_comp.pdbx_modified_date                    2025-05-16 
_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                        556.457 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BNO 
_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        9MOE 
_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 
A1BNO O1  O1  O 0 1 N N N N N N 216.104 181.678 174.498 4.925  -3.214 0.512  O1  A1BNO 1  
A1BNO C7  C1  C 0 1 N N N N N N 215.690 188.797 171.319 1.492  2.723  -2.227 C7  A1BNO 2  
A1BNO O2  O2  O 0 1 N N N N N N 217.910 186.650 170.340 -0.904 0.961  -0.572 O2  A1BNO 3  
A1BNO C6  C2  C 0 1 N N S N N N 215.729 187.286 171.144 1.240  1.853  -0.993 C6  A1BNO 4  
A1BNO C1  C3  C 0 1 N N N N N N 216.066 182.768 173.961 4.180  -2.325 0.145  C1  A1BNO 5  
A1BNO N1  N1  N 0 1 N N N N N N 216.363 183.926 174.662 3.324  -2.563 -0.867 N1  A1BNO 6  
A1BNO C5  C4  C 0 1 Y N N N N N 216.391 187.199 173.603 0.995  -0.302 -2.260 C5  A1BNO 7  
A1BNO C4  C5  C 0 1 Y N N N N N 215.965 185.249 172.719 2.510  -0.325 -0.675 C4  A1BNO 8  
A1BNO C3  C6  C 0 1 Y N N N N N 216.308 185.142 174.030 2.467  -1.564 -1.301 C3  A1BNO 9  
A1BNO C2  C7  C 0 1 N N N N N N 216.737 183.816 176.073 3.299  -3.879 -1.510 C2  A1BNO 10 
A1BNO N   N2  N 0 1 N N N N N N 215.706 182.916 172.629 4.228  -1.133 0.763  N   A1BNO 11 
A1BNO C   C8  C 0 1 N N N N N N 215.637 184.119 171.916 3.419  -0.121 0.385  C   A1BNO 12 
A1BNO O   O3  O 0 1 N N N N N N 215.315 184.122 170.736 3.473  0.955  0.952  O   A1BNO 13 
A1BNO C10 C9  C 0 1 Y N N N N N 218.205 186.178 167.512 -2.651 4.518  0.242  C10 A1BNO 14 
A1BNO C11 C10 C 0 1 Y N N N N N 218.703 185.880 166.258 -4.006 4.623  0.505  C11 A1BNO 15 
A1BNO C12 C11 C 0 1 Y N N N N N 217.868 185.920 165.158 -4.768 3.466  0.529  C12 A1BNO 16 
A1BNO C13 C12 C 0 1 Y N N N N N 216.535 186.263 165.340 -4.152 2.241  0.288  C13 A1BNO 17 
A1BNO C14 C13 C 0 1 Y N N N N N 215.583 186.329 164.204 -4.958 0.996  0.310  C14 A1BNO 18 
A1BNO C15 C14 C 0 1 Y N N N N N 215.907 185.811 162.957 -4.366 -0.247 0.072  C15 A1BNO 19 
A1BNO C16 C15 C 0 1 Y N N N N N 213.760 185.861 162.332 -6.413 -1.252 0.350  C16 A1BNO 20 
A1BNO C17 C16 C 0 1 Y N N N N N 214.228 186.565 164.403 -6.329 1.033  0.576  C17 A1BNO 21 
A1BNO C18 C17 C 0 1 N N N N N N 212.695 185.613 161.282 -7.232 -2.517 0.373  C18 A1BNO 22 
A1BNO C19 C18 C 0 1 N N N N N N 215.396 181.719 171.861 5.174  -0.928 1.862  C19 A1BNO 23 
A1BNO C20 C19 C 0 1 Y N N N N N 213.986 181.274 172.057 6.481  -0.417 1.312  C20 A1BNO 24 
A1BNO C21 C20 C 0 1 Y N N N N N 211.953 181.029 172.400 8.061  0.813  0.628  C21 A1BNO 25 
A1BNO C22 C21 C 0 1 N N N N N N 210.551 181.380 172.743 8.894  2.010  0.247  C22 A1BNO 26 
A1BNO C8  C22 C 0 1 N N N N N N 216.739 186.888 170.062 -0.210 1.955  -0.594 C8  A1BNO 27 
A1BNO C9  C23 C 0 1 Y N N N N N 216.855 186.513 167.610 -2.098 3.264  0.004  C9  A1BNO 28 
A1BNO F   F1  F 0 1 N N N N N N 212.048 184.475 161.486 -8.419 -2.316 -0.339 F   A1BNO 29 
A1BNO F1  F2  F 0 1 N N N N N N 213.205 185.549 160.060 -6.503 -3.555 -0.219 F1  A1BNO 30 
A1BNO F2  F3  F 0 1 N N N N N N 211.780 186.574 161.264 -7.532 -2.854 1.697  F2  A1BNO 31 
A1BNO N2  N3  N 0 1 Y N N N N N 216.020 186.605 172.428 1.564  0.459  -1.305 N2  A1BNO 32 
A1BNO N3  N4  N 0 1 Y N N N N N 216.577 186.352 174.585 1.532  -1.495 -2.253 N3  A1BNO 33 
A1BNO N4  N5  N 0 1 N N N N N N 216.214 186.836 168.816 -0.734 3.151  -0.262 N4  A1BNO 34 
A1BNO N5  N6  N 0 1 Y N N N N N 216.032 186.558 166.553 -2.850 2.177  0.038  N5  A1BNO 35 
A1BNO N6  N7  N 0 1 Y N N N N N 215.019 185.569 161.989 -5.121 -1.332 0.101  N6  A1BNO 36 
A1BNO N7  N8  N 0 1 Y N N N N N 213.284 186.351 163.482 -7.010 -0.100 0.586  N7  A1BNO 37 
A1BNO N8  N9  N 0 1 Y N N N N N 212.955 181.970 172.392 6.816  0.839  1.137  N8  A1BNO 38 
A1BNO N9  N10 N 0 1 Y N N N N N 212.334 179.826 172.090 8.414  -0.433 0.526  N9  A1BNO 39 
A1BNO O3  O4  O 0 1 Y N N N N N 213.719 179.979 171.851 7.521  -1.156 0.916  O3  A1BNO 40 
A1BNO H6  H1  H 0 1 N N N N N N 215.473 189.273 170.352 2.540  2.649  -2.515 H6  A1BNO 41 
A1BNO H5  H2  H 0 1 N N N N N N 214.905 189.062 172.043 0.864  2.379  -3.048 H5  A1BNO 42 
A1BNO H7  H3  H 0 1 N N N N N N 216.664 189.148 171.690 1.251  3.760  -1.995 H7  A1BNO 43 
A1BNO H4  H4  H 0 1 N N N N N N 214.734 186.964 170.803 1.868  2.197  -0.172 H4  A1BNO 44 
A1BNO H3  H5  H 0 1 N N N N N N 216.519 188.266 173.711 0.213  0.023  -2.930 H3  A1BNO 45 
A1BNO H   H6  H 0 1 N N N N N N 216.939 184.818 176.478 4.037  -4.528 -1.039 H   A1BNO 46 
A1BNO H1  H7  H 0 1 N N N N N N 215.913 183.352 176.635 2.307  -4.318 -1.402 H1  A1BNO 47 
A1BNO H2  H8  H 0 1 N N N N N N 217.640 183.194 176.166 3.534  -3.770 -2.569 H2  A1BNO 48 
A1BNO H9  H9  H 0 1 N N N N N N 218.839 186.152 168.386 -2.030 5.402  0.216  H9  A1BNO 49 
A1BNO H10 H10 H 0 1 N N N N N N 219.743 185.616 166.138 -4.460 5.586  0.689  H10 A1BNO 50 
A1BNO H11 H11 H 0 1 N N N N N N 218.246 185.688 164.173 -5.828 3.513  0.732  H11 A1BNO 51 
A1BNO H12 H12 H 0 1 N N N N N N 216.945 185.589 162.757 -3.308 -0.320 -0.133 H12 A1BNO 52 
A1BNO H13 H13 H 0 1 N N N N N N 213.918 186.946 165.365 -6.825 1.972  0.770  H13 A1BNO 53 
A1BNO H15 H14 H 0 1 N N N N N N 215.555 181.932 170.794 4.765  -0.200 2.563  H15 A1BNO 54 
A1BNO H14 H15 H 0 1 N N N N N N 216.070 180.910 172.178 5.342  -1.873 2.378  H14 A1BNO 55 
A1BNO H18 H16 H 0 1 N N N N N N 210.486 182.455 172.969 8.707  2.266  -0.795 H18 A1BNO 56 
A1BNO H17 H17 H 0 1 N N N N N N 209.895 181.145 171.892 8.628  2.855  0.882  H17 A1BNO 57 
A1BNO H16 H18 H 0 1 N N N N N N 210.233 180.800 173.622 9.950  1.775  0.380  H16 A1BNO 58 
A1BNO H8  H19 H 0 1 N N N N N N 215.241 187.057 168.745 -0.163 3.933  -0.208 H8  A1BNO 59 
# 
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 
A1BNO O   C   DOUB N N 1  
A1BNO C   N   SING N N 2  
A1BNO C   C4  SING N N 3  
A1BNO N   C1  SING N N 4  
A1BNO C19 N   SING N N 5  
A1BNO O1  C1  DOUB N N 6  
A1BNO C1  N1  SING N N 7  
A1BNO C2  N1  SING N N 8  
A1BNO N1  C3  SING N N 9  
A1BNO C3  C4  DOUB Y N 10 
A1BNO C3  N3  SING Y N 11 
A1BNO C4  N2  SING Y N 12 
A1BNO C5  N2  SING Y N 13 
A1BNO N2  C6  SING N N 14 
A1BNO N3  C5  DOUB Y N 15 
A1BNO C7  C6  SING N N 16 
A1BNO C6  C8  SING N N 17 
A1BNO O2  C8  DOUB N N 18 
A1BNO C8  N4  SING N N 19 
A1BNO N4  C9  SING N N 20 
A1BNO C9  C10 SING Y N 21 
A1BNO C9  N5  DOUB Y N 22 
A1BNO C10 C11 DOUB Y N 23 
A1BNO C11 C12 SING Y N 24 
A1BNO C12 C13 DOUB Y N 25 
A1BNO N5  C13 SING Y N 26 
A1BNO C13 C14 SING N N 27 
A1BNO C14 C15 DOUB Y N 28 
A1BNO C14 C17 SING Y N 29 
A1BNO C15 N6  SING Y N 30 
A1BNO N6  C16 DOUB Y N 31 
A1BNO N7  C16 SING Y N 32 
A1BNO C16 C18 SING N N 33 
A1BNO C17 N7  DOUB Y N 34 
A1BNO F   C18 SING N N 35 
A1BNO F1  C18 SING N N 36 
A1BNO C18 F2  SING N N 37 
A1BNO C20 C19 SING N N 38 
A1BNO C20 N8  DOUB Y N 39 
A1BNO O3  C20 SING Y N 40 
A1BNO N8  C21 SING Y N 41 
A1BNO C21 N9  DOUB Y N 42 
A1BNO C22 C21 SING N N 43 
A1BNO N9  O3  SING Y N 44 
A1BNO C7  H6  SING N N 45 
A1BNO C7  H5  SING N N 46 
A1BNO C7  H7  SING N N 47 
A1BNO C6  H4  SING N N 48 
A1BNO C5  H3  SING N N 49 
A1BNO C2  H   SING N N 50 
A1BNO C2  H1  SING N N 51 
A1BNO C2  H2  SING N N 52 
A1BNO C10 H9  SING N N 53 
A1BNO C11 H10 SING N N 54 
A1BNO C12 H11 SING N N 55 
A1BNO C15 H12 SING N N 56 
A1BNO C17 H13 SING N N 57 
A1BNO C19 H15 SING N N 58 
A1BNO C19 H14 SING N N 59 
A1BNO C22 H18 SING N N 60 
A1BNO C22 H17 SING N N 61 
A1BNO C22 H16 SING N N 62 
A1BNO N4  H8  SING N N 63 
# 
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 
A1BNO SMILES           ACDLabs              14.52   "Cc1nc(CN2C(=O)N(C)c3ncn(C(C)C(=O)Nc4cccc(n4)c4cnc(nc4)C(F)(F)F)c3C2=O)on1"                                                                                                                
A1BNO InChI            InChI                1.06    "InChI=1S/C23H19F3N10O4/c1-11(19(37)32-15-6-4-5-14(31-15)13-7-27-21(28-8-13)23(24,25)26)36-10-29-18-17(36)20(38)35(22(39)34(18)3)9-16-30-12(2)33-40-16/h4-8,10-11H,9H2,1-3H3,(H,31,32,37)" 
A1BNO InChIKey         InChI                1.06    UMRMICUACMEDEJ-UHFFFAOYSA-N                                                                                                                                                                
A1BNO SMILES_CANONICAL CACTVS               3.385   "C[C@H](n1cnc2N(C)C(=O)N(Cc3onc(C)n3)C(=O)c12)C(=O)Nc4cccc(n4)c5cnc(nc5)C(F)(F)F"                                                                                                          
A1BNO SMILES           CACTVS               3.385   "C[CH](n1cnc2N(C)C(=O)N(Cc3onc(C)n3)C(=O)c12)C(=O)Nc4cccc(n4)c5cnc(nc5)C(F)(F)F"                                                                                                           
A1BNO SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1nc(on1)CN2C(=O)c3c(ncn3[C@@H](C)C(=O)Nc4cccc(n4)c5cnc(nc5)C(F)(F)F)N(C2=O)C"                                                                                                           
A1BNO SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1nc(on1)CN2C(=O)c3c(ncn3C(C)C(=O)Nc4cccc(n4)c5cnc(nc5)C(F)(F)F)N(C2=O)C"                                                                                                                
# 
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 
A1BNO "SYSTEMATIC NAME" ACDLabs              14.52   "(2S)-2-{3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl}-N-{6-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-2-yl}propanamide" 
A1BNO "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-bis(oxidanylidene)purin-7-yl]-~{N}-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-2-yl]propanamide"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BNO "Create component" 2025-01-06 RCSB 
A1BNO "Initial release"  2025-05-21 RCSB 
# 
