data_A1BJR
# 
_chem_comp.id                                    A1BJR 
_chem_comp.name                                  "7-fluoro-N-[(3R)-oxolan-3-yl]-9H-pyrimido[4,5-b]indol-4-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H13 F N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-09 
_chem_comp.pdbx_modified_date                    2025-08-15 
_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                        272.278 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BJR 
_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        7HQE 
_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 
A1BJR N2  N1  N 0 1 Y N N N N N -45.206 -29.232 7.001 -0.261 3.298  0.092  N2  A1BJR 1  
A1BJR C3  C1  C 0 1 Y N N N N N -48.635 -28.982 3.345 -1.382 -1.466 -0.190 C3  A1BJR 2  
A1BJR C6  C2  C 0 1 Y N N N N N -49.784 -28.905 5.949 -3.799 -0.128 0.151  C6  A1BJR 3  
A1BJR C9  C3  C 0 1 Y N N N N N -44.929 -29.246 4.159 1.043  0.941  -0.227 C9  A1BJR 4  
A1BJR C12 C4  C 0 1 N N N N N N -44.253 -32.678 1.170 4.114  -2.427 0.041  C12 A1BJR 5  
A1BJR C14 C5  C 0 1 Y N N N N N -46.287 -29.149 4.712 -0.350 0.955  -0.091 C14 A1BJR 6  
A1BJR C1  C6  C 0 1 Y N N N N N -50.608 -28.846 4.820 -3.770 -1.504 0.035  C1  A1BJR 7  
A1BJR C10 C7  C 0 1 N N R N N N -43.944 -30.371 1.973 3.184  -0.248 -0.530 C10 A1BJR 8  
A1BJR C11 C8  C 0 1 N N N N N N -44.943 -31.305 1.231 3.681  -1.570 -1.164 C11 A1BJR 9  
A1BJR C13 C9  C 0 1 N N N N N N -43.149 -31.431 2.799 3.873  -0.273 0.858  C13 A1BJR 10 
A1BJR C2  C10 C 0 1 Y N N N N N -50.017 -28.884 3.528 -2.564 -2.172 -0.134 C2  A1BJR 11 
A1BJR C4  C11 C 0 1 Y N N N N N -47.738 -29.047 4.418 -1.398 -0.078 -0.075 C4  A1BJR 12 
A1BJR C5  C12 C 0 1 Y N N N N N -48.430 -28.998 5.666 -2.615 0.600  0.098  C5  A1BJR 13 
A1BJR C7  C13 C 0 1 Y N N N N N -46.235 -29.150 6.135 -1.000 2.189  0.073  C7  A1BJR 14 
A1BJR C8  C14 C 0 1 Y N N N N N -44.033 -29.308 6.367 1.047  3.239  -0.039 C8  A1BJR 15 
A1BJR F1  F1  F 0 1 N N N N N N -51.897 -28.756 4.979 -4.923 -2.205 0.088  F1  A1BJR 16 
A1BJR N1  N2  N 0 1 Y N N N N N -47.510 -29.066 6.733 -2.350 1.957  0.183  N1  A1BJR 17 
A1BJR N3  N3  N 0 1 Y N N N N N -43.831 -29.321 5.017 1.695  2.100  -0.195 N3  A1BJR 18 
A1BJR N4  N4  N 0 1 N N N N N N -44.595 -29.269 2.792 1.725  -0.252 -0.389 N4  A1BJR 19 
A1BJR O1  O1  O 0 1 N N N N N N -43.366 -32.721 2.263 3.832  -1.668 1.229  O1  A1BJR 20 
A1BJR H3  H1  H 0 1 N N N N N N -48.244 -29.009 2.338 -0.446 -1.988 -0.323 H3  A1BJR 21 
A1BJR H4  H2  H 0 1 N N N N N N -50.170 -28.880 6.957 -4.741 0.382  0.283  H4  A1BJR 22 
A1BJR H11 H3  H 0 1 N N N N N N -44.998 -33.483 1.252 3.550  -3.359 0.055  H11 A1BJR 23 
A1BJR H10 H4  H 0 1 N N N N N N -43.700 -32.785 0.225 5.182  -2.638 -0.018 H10 A1BJR 24 
A1BJR H1  H5  H 0 1 N N N N N N -43.266 -29.920 1.234 3.514  0.612  -1.113 H1  A1BJR 25 
A1BJR H9  H6  H 0 1 N N N N N N -45.140 -30.928 0.216 4.529  -1.381 -1.822 H9  A1BJR 26 
A1BJR H8  H7  H 0 1 N N N N N N -45.890 -31.375 1.787 2.874  -2.059 -1.710 H8  A1BJR 27 
A1BJR H12 H8  H 0 1 N N N N N N -42.075 -31.195 2.758 4.904  0.073  0.780  H12 A1BJR 28 
A1BJR H13 H9  H 0 1 N N N N N N -43.490 -31.409 3.845 3.319  0.334  1.573  H13 A1BJR 29 
A1BJR H2  H10 H 0 1 N N N N N N -50.657 -28.836 2.659 -2.553 -3.248 -0.224 H2  A1BJR 30 
A1BJR H6  H11 H 0 1 N N N N N N -43.151 -29.365 6.988 1.612  4.159  -0.019 H6  A1BJR 31 
A1BJR H5  H12 H 0 1 N N N N N N -47.718 -29.057 7.711 -3.022 2.645  0.304  H5  A1BJR 32 
A1BJR H7  H13 H 0 1 N N N N N N -43.988 -28.483 2.674 1.239  -1.091 -0.410 H7  A1BJR 33 
# 
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 
A1BJR C12 C11 SING N N 1  
A1BJR C12 O1  SING N N 2  
A1BJR C11 C10 SING N N 3  
A1BJR C10 N4  SING N N 4  
A1BJR C10 C13 SING N N 5  
A1BJR O1  C13 SING N N 6  
A1BJR N4  C9  SING N N 7  
A1BJR C3  C2  DOUB Y N 8  
A1BJR C3  C4  SING Y N 9  
A1BJR C2  C1  SING Y N 10 
A1BJR C9  C14 DOUB Y N 11 
A1BJR C9  N3  SING Y N 12 
A1BJR C4  C14 SING Y N 13 
A1BJR C4  C5  DOUB Y N 14 
A1BJR C14 C7  SING Y N 15 
A1BJR C1  F1  SING N N 16 
A1BJR C1  C6  DOUB Y N 17 
A1BJR N3  C8  DOUB Y N 18 
A1BJR C5  C6  SING Y N 19 
A1BJR C5  N1  SING Y N 20 
A1BJR C7  N1  SING Y N 21 
A1BJR C7  N2  DOUB Y N 22 
A1BJR C8  N2  SING Y N 23 
A1BJR C3  H3  SING N N 24 
A1BJR C6  H4  SING N N 25 
A1BJR C12 H11 SING N N 26 
A1BJR C12 H10 SING N N 27 
A1BJR C10 H1  SING N N 28 
A1BJR C11 H9  SING N N 29 
A1BJR C11 H8  SING N N 30 
A1BJR C13 H12 SING N N 31 
A1BJR C13 H13 SING N N 32 
A1BJR C2  H2  SING N N 33 
A1BJR C8  H6  SING N N 34 
A1BJR N1  H5  SING N N 35 
A1BJR N4  H7  SING N N 36 
# 
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 
A1BJR SMILES           ACDLabs              14.52   "Fc1ccc2c3c(ncnc3[NH]c2c1)NC1CCOC1"                                                                                                
A1BJR InChI            InChI                1.06    "InChI=1S/C14H13FN4O/c15-8-1-2-10-11(5-8)19-14-12(10)13(16-7-17-14)18-9-3-4-20-6-9/h1-2,5,7,9H,3-4,6H2,(H2,16,17,18,19)/t9-/m1/s1" 
A1BJR InChIKey         InChI                1.06    DYUJVZFANVHCBM-SECBINFHSA-N                                                                                                        
A1BJR SMILES_CANONICAL CACTVS               3.385   "Fc1ccc2c([nH]c3ncnc(N[C@@H]4CCOC4)c23)c1"                                                                                         
A1BJR SMILES           CACTVS               3.385   "Fc1ccc2c([nH]c3ncnc(N[CH]4CCOC4)c23)c1"                                                                                           
A1BJR SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1F)[nH]c3c2c(ncn3)N[C@@H]4CCOC4"                                                                                         
A1BJR SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1F)[nH]c3c2c(ncn3)NC4CCOC4"                                                                                              
# 
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 
A1BJR "SYSTEMATIC NAME" ACDLabs              14.52   "7-fluoro-N-[(3R)-oxolan-3-yl]-9H-pyrimido[4,5-b]indol-4-amine"             
A1BJR "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "7-fluoranyl-~{N}-[(3~{R})-oxolan-3-yl]-9~{H}-pyrimido[4,5-b]indol-4-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BJR "Create component" 2024-12-09 RCSB 
A1BJR "Initial release"  2025-08-20 RCSB 
# 
