data_A1BKO
# 
_chem_comp.id                                    A1BKO 
_chem_comp.name                                  "(1s,3s)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]-3-methylcyclobutan-1-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H15 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                        286.304 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BKO 
_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        7HPY 
_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 
A1BKO N2  N1  N 0 1 Y N N N N N -43.994 -29.452 4.749  -1.713 -1.956 -0.001 N2  A1BKO 1  
A1BKO C3  C1  C 0 1 Y N N N N N -45.157 -29.374 3.966  -0.987 -0.849 -0.140 C3  A1BKO 2  
A1BKO C6  C2  C 0 1 Y N N N N N -46.421 -29.284 4.672  0.404  -0.944 -0.014 C6  A1BKO 3  
A1BKO C9  C3  C 0 1 Y N N N N N -50.195 -29.010 3.481  2.816  2.014  -0.351 C9  A1BKO 4  
A1BKO C12 C4  C 0 1 Y N N N N N -48.541 -29.136 5.701  2.689  -0.724 0.125  C12 A1BKO 5  
A1BKO C14 C5  C 0 1 N N N N N N -44.236 -32.343 1.412  -3.643 2.034  0.739  C14 A1BKO 6  
A1BKO C1  C6  C 0 1 N N N N N N -43.128 -29.319 0.918  -3.619 -0.595 -1.497 C1  A1BKO 7  
A1BKO C10 C7  C 0 1 Y N N N N N -50.744 -28.983 4.791  3.977  1.286  -0.131 C10 A1BKO 8  
A1BKO C11 C8  C 0 1 Y N N N N N -49.939 -29.040 5.923  3.918  -0.073 0.106  C11 A1BKO 9  
A1BKO C13 C9  C 0 1 N N N N N N -43.507 -31.407 2.428  -3.787 0.505  0.816  C13 A1BKO 10 
A1BKO C15 C10 C 0 1 N N N N N N -44.909 -31.141 0.670  -3.569 1.872  -0.788 C15 A1BKO 11 
A1BKO C2  C11 C 0 1 N N N N N N -44.155 -30.187 1.685  -3.050 0.447  -0.532 C2  A1BKO 12 
A1BKO C4  C12 C 0 1 Y N N N N N -44.060 -29.457 6.124  -1.138 -3.116 0.250  C4  A1BKO 13 
A1BKO C5  C13 C 0 1 Y N N N N N -46.318 -29.294 6.118  0.974  -2.198 0.253  C5  A1BKO 14 
A1BKO C7  C14 C 0 1 Y N N N N N -47.892 -29.180 4.408  1.516  0.015  -0.098 C7  A1BKO 15 
A1BKO C8  C15 C 0 1 Y N N N N N -48.788 -29.116 3.303  1.590  1.386  -0.335 C8  A1BKO 16 
A1BKO F1  F1  F 0 1 N N N N N N -52.077 -28.894 4.943  5.175  1.912  -0.148 F1  A1BKO 17 
A1BKO N1  N2  N 0 1 N N N N N N -45.092 -29.373 2.548  -1.593 0.367  -0.404 N1  A1BKO 18 
A1BKO N3  N3  N 0 1 Y N N N N N -45.172 -29.382 6.873  0.165  -3.250 0.376  N3  A1BKO 19 
A1BKO N4  N4  N 0 1 Y N N N N N -47.553 -29.209 6.620  2.337  -2.047 0.333  N4  A1BKO 20 
A1BKO O1  O1  O 0 1 N N N N N N -45.173 -33.161 2.046  -2.434 2.525  1.322  O1  A1BKO 21 
A1BKO H8  H1  H 0 1 N N N N N N -50.846 -28.950 2.621  2.874  3.077  -0.535 H8  A1BKO 22 
A1BKO H1  H2  H 0 1 N N N N N N -43.525 -32.877 0.764  -4.527 2.573  1.080  H1  A1BKO 23 
A1BKO H2  H3  H 0 1 N N N N N N -42.606 -28.657 1.625  -3.349 -0.329 -2.520 H2  A1BKO 24 
A1BKO H3  H4  H 0 1 N N N N N N -42.397 -29.972 0.418  -3.209 -1.576 -1.257 H3  A1BKO 25 
A1BKO H4  H5  H 0 1 N N N N N N -43.651 -28.711 0.165  -4.705 -0.623 -1.404 H4  A1BKO 26 
A1BKO H9  H6  H 0 1 N N N N N N -50.356 -29.013 6.919  4.827  -0.631 0.276  H9  A1BKO 27 
A1BKO H11 H7  H 0 1 N N N N N N -43.828 -31.529 3.473  -3.230 0.055  1.638  H11 A1BKO 28 
A1BKO H12 H8  H 0 1 N N N N N N -42.409 -31.443 2.376  -4.819 0.160  0.766  H12 A1BKO 29 
A1BKO H14 H9  H 0 1 N N N N N N -44.607 -31.023 -0.381 -4.542 1.901  -1.278 H14 A1BKO 30 
A1BKO H15 H10 H 0 1 N N N N N N -46.006 -31.113 0.742  -2.835 2.525  -1.262 H15 A1BKO 31 
A1BKO H6  H11 H 0 1 N N N N N N -43.122 -29.529 6.654  -1.762 -3.992 0.356  H6  A1BKO 32 
A1BKO H7  H12 H 0 1 N N N N N N -48.387 -29.149 2.301  0.688  1.955  -0.506 H7  A1BKO 33 
A1BKO H5  H13 H 0 1 N N N N N N -44.913 -28.421 2.298  -1.052 1.166  -0.504 H5  A1BKO 34 
A1BKO H10 H14 H 0 1 N N N N N N -47.733 -29.200 7.604  2.964  -2.765 0.509  H10 A1BKO 35 
A1BKO H13 H15 H 0 1 N N N N N N -44.726 -33.876 2.483  -2.338 3.487  1.277  H13 A1BKO 36 
# 
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 
A1BKO C15 C14 SING N N 1  
A1BKO C15 C2  SING N N 2  
A1BKO C1  C2  SING N N 3  
A1BKO C14 O1  SING N N 4  
A1BKO C14 C13 SING N N 5  
A1BKO C2  C13 SING N N 6  
A1BKO C2  N1  SING N N 7  
A1BKO N1  C3  SING N N 8  
A1BKO C8  C9  DOUB Y N 9  
A1BKO C8  C7  SING Y N 10 
A1BKO C9  C10 SING Y N 11 
A1BKO C3  C6  DOUB Y N 12 
A1BKO C3  N2  SING Y N 13 
A1BKO C7  C6  SING Y N 14 
A1BKO C7  C12 DOUB Y N 15 
A1BKO C6  C5  SING Y N 16 
A1BKO N2  C4  DOUB Y N 17 
A1BKO C10 F1  SING N N 18 
A1BKO C10 C11 DOUB Y N 19 
A1BKO C12 C11 SING Y N 20 
A1BKO C12 N4  SING Y N 21 
A1BKO C5  N4  SING Y N 22 
A1BKO C5  N3  DOUB Y N 23 
A1BKO C4  N3  SING Y N 24 
A1BKO C9  H8  SING N N 25 
A1BKO C14 H1  SING N N 26 
A1BKO C1  H2  SING N N 27 
A1BKO C1  H3  SING N N 28 
A1BKO C1  H4  SING N N 29 
A1BKO C11 H9  SING N N 30 
A1BKO C13 H11 SING N N 31 
A1BKO C13 H12 SING N N 32 
A1BKO C15 H14 SING N N 33 
A1BKO C15 H15 SING N N 34 
A1BKO C4  H6  SING N N 35 
A1BKO C8  H7  SING N N 36 
A1BKO N1  H5  SING N N 37 
A1BKO N4  H10 SING N N 38 
A1BKO O1  H13 SING N N 39 
# 
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 
A1BKO SMILES           ACDLabs              14.52   "OC1CC(C)(C1)Nc1ncnc2[NH]c3cc(F)ccc3c12"                                                                                                 
A1BKO InChI            InChI                1.06    "InChI=1S/C15H15FN4O/c1-15(5-9(21)6-15)20-14-12-10-3-2-8(16)4-11(10)19-13(12)17-7-18-14/h2-4,7,9,21H,5-6H2,1H3,(H2,17,18,19,20)/t9-,15+" 
A1BKO InChIKey         InChI                1.06    IQAXREQWKJSAIL-DXPFQBAHSA-N                                                                                                              
A1BKO SMILES_CANONICAL CACTVS               3.385   "C[C@@]1(C[C@@H](O)C1)Nc2ncnc3[nH]c4cc(F)ccc4c23"                                                                                        
A1BKO SMILES           CACTVS               3.385   "C[C]1(C[CH](O)C1)Nc2ncnc3[nH]c4cc(F)ccc4c23"                                                                                            
A1BKO SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC1(CC(C1)O)Nc2c3c4ccc(cc4[nH]c3ncn2)F"                                                                                                 
A1BKO SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC1(CC(C1)O)Nc2c3c4ccc(cc4[nH]c3ncn2)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 
A1BKO "SYSTEMATIC NAME" ACDLabs              14.52   "(1s,3s)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]-3-methylcyclobutan-1-ol" 
A1BKO "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "3-[(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)amino]-3-methyl-cyclobutan-1-ol"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BKO "Create component" 2024-12-09 RCSB 
A1BKO "Initial release"  2025-08-20 RCSB 
# 
