data_A1BJT
# 
_chem_comp.id                                    A1BJT 
_chem_comp.name                                  "(1R)-1-{1-[(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclopropyl}-2-methoxyethan-1-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H17 Br N4 O2" 
_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                        377.236 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BJT 
_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        7HQO 
_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 
A1BJT C3   C1  C  0 1 N N N N N N -44.867 -31.762 1.279  3.706  -1.604 -0.882 C3   A1BJT 1  
A1BJT C9   C2  C  0 1 Y N N N N N -47.705 -29.106 4.924  -0.927 0.529  0.094  C9   A1BJT 2  
A1BJT C12  C3  C  0 1 Y N N N N N -50.444 -29.117 5.331  -3.548 -0.367 0.092  C12  A1BJT 3  
A1BJT C14  C4  C  0 1 Y N N N N N -48.572 -29.172 3.835  -1.234 -0.731 0.604  C14  A1BJT 4  
A1BJT C17  C5  C  0 1 Y N N N N N -46.033 -29.056 6.490  -0.022 2.518  -0.639 C17  A1BJT 5  
A1BJT C19  C6  C  0 1 Y N N N N N -43.828 -29.117 6.226  2.198  3.129  -0.573 C19  A1BJT 6  
A1BJT C1   C7  C  0 1 N N N N N N -44.572 -33.488 -0.280 3.981  -2.592 -3.049 C1   A1BJT 7  
A1BJT C10  C8  C  0 1 Y N N N N N -48.253 -29.043 6.221  -1.948 1.347  -0.416 C10  A1BJT 8  
A1BJT C11  C9  C  0 1 Y N N N N N -49.623 -29.047 6.439  -3.259 0.884  -0.411 C11  A1BJT 9  
A1BJT C13  C10 C  0 1 Y N N N N N -49.943 -29.176 4.038  -2.539 -1.173 0.600  C13  A1BJT 10 
A1BJT C21  C11 C  0 1 N N N N N N -43.944 -28.476 0.864  3.967  0.540  2.391  C21  A1BJT 11 
A1BJT C22  C12 C  0 1 N N N N N N -42.954 -28.430 1.991  3.681  -0.940 2.648  C22  A1BJT 12 
A1BJT C4   C13 C  0 1 N N R N N N -43.707 -30.911 1.740  4.421  -0.727 0.148  C4   A1BJT 13 
A1BJT C5   C14 C  0 1 N N N N N N -44.070 -29.443 2.012  3.441  -0.345 1.260  C5   A1BJT 14 
A1BJT C7   C15 C  0 1 Y N N N N N -45.084 -29.173 4.298  1.666  1.045  0.258  C7   A1BJT 15 
A1BJT C8   C16 C  0 1 Y N N N N N -46.261 -29.114 5.090  0.322  1.290  -0.051 C8   A1BJT 16 
A1BJT N16  N1  N  0 1 Y N N N N N -47.228 -29.013 7.150  -1.379 2.533  -0.849 N16  A1BJT 17 
A1BJT N18  N2  N  0 1 Y N N N N N -44.838 -29.056 7.097  0.948  3.401  -0.879 N18  A1BJT 18 
A1BJT N20  N3  N  0 1 Y N N N N N -43.876 -29.175 4.891  2.563  1.988  -0.019 N20  A1BJT 19 
A1BJT N6   N4  N  0 1 N N N N N N -45.161 -29.202 2.952  2.052  -0.150 0.838  N6   A1BJT 20 
A1BJT O2   O1  O  0 1 N N N N N N -44.704 -32.092 -0.081 4.588  -1.871 -1.974 O2   A1BJT 21 
A1BJT O23  O2  O  0 1 N N N N N N -43.141 -31.488 2.921  5.519  -1.449 0.708  O23  A1BJT 22 
A1BJT BR15 BR1 BR 0 0 N N N N N N -52.322 -29.195 5.601  -5.335 -0.987 0.095  BR15 A1BJT 23 
A1BJT H3A  H1  H  0 1 N N N N N N -45.805 -31.203 1.409  3.411  -2.545 -0.416 H3A  A1BJT 24 
A1BJT H3B  H2  H  0 1 N N N N N N -44.904 -32.684 1.877  2.820  -1.086 -1.248 H3B  A1BJT 25 
A1BJT H14  H3  H  0 1 N N N N N N -48.175 -29.220 2.832  -0.451 -1.360 1.001  H14  A1BJT 26 
A1BJT H19  H4  H  0 1 N N N N N N -42.838 -29.120 6.658  2.956  3.870  -0.782 H19  A1BJT 27 
A1BJT H1A  H5  H  0 1 N N N N N N -44.448 -33.696 -1.353 4.736  -2.830 -3.798 H1A  A1BJT 28 
A1BJT H1C  H6  H  0 1 N N N N N N -43.692 -33.855 0.269  3.544  -3.514 -2.666 H1C  A1BJT 29 
A1BJT H1B  H7  H  0 1 N N N N N N -45.474 -33.998 0.090  3.200  -1.980 -3.501 H1B  A1BJT 30 
A1BJT H11  H8  H  0 1 N N N N N N -50.032 -28.997 7.437  -4.051 1.504  -0.804 H11  A1BJT 31 
A1BJT H13  H9  H  0 1 N N N N N N -50.617 -29.225 3.196  -2.778 -2.149 0.995  H13  A1BJT 32 
A1BJT H21A H10 H  0 0 N N N N N N -44.679 -27.666 0.745  3.279  1.268  2.822  H21A A1BJT 33 
A1BJT H21B H11 H  0 0 N N N N N N -43.632 -28.837 -0.127 5.011  0.851  2.343  H21B A1BJT 34 
A1BJT H22B H12 H  0 0 N N N N N N -41.917 -28.758 1.826  4.537  -1.604 2.770  H22B A1BJT 35 
A1BJT H22A H13 H  0 0 N N N N N N -42.964 -27.587 2.697  2.806  -1.187 3.249  H22A A1BJT 36 
A1BJT H4   H14 H  0 1 N N N N N N -42.948 -30.920 0.944  4.790  0.176  -0.338 H4   A1BJT 37 
A1BJT H16  H15 H  0 1 N N N N N N -47.343 -28.967 8.142  -1.869 3.270  -1.245 H16  A1BJT 38 
A1BJT H6   H16 H  0 1 N N N N N N -45.528 -28.308 2.696  1.402  -0.859 0.966  H6   A1BJT 39 
A1BJT H23  H17 H  0 1 N N N N N N -42.411 -30.956 3.215  5.264  -2.267 1.158  H23  A1BJT 40 
# 
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 
A1BJT C1  O2   SING N N 1  
A1BJT O2  C3   SING N N 2  
A1BJT C21 C22  SING N N 3  
A1BJT C21 C5   SING N N 4  
A1BJT C3  C4   SING N N 5  
A1BJT C4  C5   SING N N 6  
A1BJT C4  O23  SING N N 7  
A1BJT C22 C5   SING N N 8  
A1BJT C5  N6   SING N N 9  
A1BJT N6  C7   SING N N 10 
A1BJT C14 C13  DOUB Y N 11 
A1BJT C14 C9   SING Y N 12 
A1BJT C13 C12  SING Y N 13 
A1BJT C7  N20  DOUB Y N 14 
A1BJT C7  C8   SING Y N 15 
A1BJT N20 C19  SING Y N 16 
A1BJT C9  C8   SING Y N 17 
A1BJT C9  C10  DOUB Y N 18 
A1BJT C8  C17  DOUB Y N 19 
A1BJT C12 BR15 SING N N 20 
A1BJT C12 C11  DOUB Y N 21 
A1BJT C10 C11  SING Y N 22 
A1BJT C10 N16  SING Y N 23 
A1BJT C19 N18  DOUB Y N 24 
A1BJT C17 N18  SING Y N 25 
A1BJT C17 N16  SING Y N 26 
A1BJT C3  H3A  SING N N 27 
A1BJT C3  H3B  SING N N 28 
A1BJT C14 H14  SING N N 29 
A1BJT C19 H19  SING N N 30 
A1BJT C1  H1A  SING N N 31 
A1BJT C1  H1C  SING N N 32 
A1BJT C1  H1B  SING N N 33 
A1BJT C11 H11  SING N N 34 
A1BJT C13 H13  SING N N 35 
A1BJT C21 H21A SING N N 36 
A1BJT C21 H21B SING N N 37 
A1BJT C22 H22B SING N N 38 
A1BJT C22 H22A SING N N 39 
A1BJT C4  H4   SING N N 40 
A1BJT N16 H16  SING N N 41 
A1BJT N6  H6   SING N N 42 
A1BJT O23 H23  SING N N 43 
# 
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 
A1BJT SMILES           ACDLabs              14.52   "COCC(O)C1(CC1)Nc1ncnc2[NH]c3cc(Br)ccc3c12"                                                                                                              
A1BJT InChI            InChI                1.06    "InChI=1S/C16H17BrN4O2/c1-23-7-12(22)16(4-5-16)21-15-13-10-3-2-9(17)6-11(10)20-14(13)18-8-19-15/h2-3,6,8,12,22H,4-5,7H2,1H3,(H2,18,19,20,21)/t12-/m0/s1" 
A1BJT InChIKey         InChI                1.06    IUSJHXBVIWYIRL-LBPRGKRZSA-N                                                                                                                              
A1BJT SMILES_CANONICAL CACTVS               3.385   "COC[C@H](O)C1(CC1)Nc2ncnc3[nH]c4cc(Br)ccc4c23"                                                                                                          
A1BJT SMILES           CACTVS               3.385   "COC[CH](O)C1(CC1)Nc2ncnc3[nH]c4cc(Br)ccc4c23"                                                                                                           
A1BJT SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COC[C@@H](C1(CC1)Nc2c3c4ccc(cc4[nH]c3ncn2)Br)O"                                                                                                         
A1BJT SMILES           "OpenEye OEToolkits" 3.1.0.0 "COCC(C1(CC1)Nc2c3c4ccc(cc4[nH]c3ncn2)Br)O"                                                                                                              
# 
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 
A1BJT "SYSTEMATIC NAME" ACDLabs              14.52   "(1R)-1-{1-[(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclopropyl}-2-methoxyethan-1-ol"        
A1BJT "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(1~{R})-1-[1-[(7-bromanyl-9~{H}-pyrimido[4,5-b]indol-4-yl)amino]cyclopropyl]-2-methoxy-ethanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BJT "Create component" 2024-12-09 RCSB 
A1BJT "Initial release"  2025-08-20 RCSB 
# 
