data_A1BJ0
# 
_chem_comp.id                                    A1BJ0 
_chem_comp.name                                  "(3R)-3-[(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)amino]-N-methylbutanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H16 Br N5 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                        362.224 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BJ0 
_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        7HQH 
_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 
A1BJ0 N2   N1  N  0 1 N N N N N N -45.776 -31.237 0.235  -4.267 3.321  0.517  N2   A1BJ0 1  
A1BJ0 C3   C1  C  0 1 N N N N N N -44.618 -30.817 0.733  -4.007 2.019  0.288  C3   A1BJ0 2  
A1BJ0 C9   C2  C  0 1 Y N N N N N -47.807 -28.920 4.999  0.622  -0.692 -0.088 C9   A1BJ0 3  
A1BJ0 C12  C3  C  0 1 Y N N N N N -50.540 -29.014 5.425  3.182  0.365  -0.116 C12  A1BJ0 4  
A1BJ0 C14  C4  C  0 1 Y N N N N N -48.683 -28.818 3.923  0.841  0.591  -0.584 C14  A1BJ0 5  
A1BJ0 C17  C5  C  0 1 Y N N N N N -46.118 -29.104 6.536  -0.148 -2.737 0.645  C17  A1BJ0 6  
A1BJ0 C19  C6  C  0 1 Y N N N N N -43.918 -29.147 6.239  -2.327 -3.486 0.605  C19  A1BJ0 7  
A1BJ0 C1   C7  C  0 1 N N N N N N -46.105 -32.646 0.118  -4.081 3.880  1.859  C1   A1BJ0 8  
A1BJ0 C10  C8  C  0 1 Y N N N N N -48.340 -29.066 6.295  1.698  -1.448 0.403  C10  A1BJ0 9  
A1BJ0 C11  C9  C  0 1 Y N N N N N -49.708 -29.112 6.524  2.978  -0.905 0.383  C11  A1BJ0 10 
A1BJ0 C13  C10 C  0 1 Y N N N N N -50.051 -28.863 4.136  2.117  1.112  -0.597 C13  A1BJ0 11 
A1BJ0 C21  C11 C  0 1 N N N N N N -43.543 -27.328 2.049  -4.137 -0.653 -2.449 C21  A1BJ0 12 
A1BJ0 C4   C12 C  0 1 N N N N N N -44.426 -29.316 0.780  -4.193 1.445  -1.093 C4   A1BJ0 13 
A1BJ0 C5   C13 C  0 1 N N R N N N -44.062 -28.754 2.146  -3.831 -0.042 -1.080 C5   A1BJ0 14 
A1BJ0 C7   C14 C  0 1 Y N N N N N -45.196 -28.907 4.342  -1.936 -1.367 -0.219 C7   A1BJ0 15 
A1BJ0 C8   C15 C  0 1 Y N N N N N -46.362 -28.946 5.147  -0.576 -1.531 0.070  C8   A1BJ0 16 
A1BJ0 N16  N2  N  0 1 Y N N N N N -47.305 -29.174 7.206  1.210  -2.670 0.836  N16  A1BJ0 17 
A1BJ0 N18  N3  N  0 1 Y N N N N N -44.917 -29.205 7.122  -1.057 -3.680 0.892  N18  A1BJ0 18 
A1BJ0 N20  N4  N  0 1 Y N N N N N -43.981 -29.007 4.911  -2.770 -2.366 0.064  N20  A1BJ0 19 
A1BJ0 N6   N5  N  0 1 N N N N N N -45.248 -28.801 2.999  -2.404 -0.195 -0.785 N6   A1BJ0 20 
A1BJ0 O22  O1  O  0 1 N N N N N N -43.749 -31.590 1.127  -3.623 1.308  1.193  O22  A1BJ0 21 
A1BJ0 BR15 BR1 BR 0 0 N N N N N N -52.414 -29.188 5.683  4.926  1.095  -0.139 BR15 A1BJ0 22 
A1BJ0 H2   H1  H  0 1 N N N N N N -46.444 -30.559 -0.070 -4.574 3.889  -0.207 H2   A1BJ0 23 
A1BJ0 H14  H2  H  0 1 N N N N N N -48.296 -28.704 2.921  0.014  1.176  -0.958 H14  A1BJ0 24 
A1BJ0 H19  H3  H  0 1 N N N N N N -42.924 -29.224 6.654  -3.034 -4.273 0.820  H19  A1BJ0 25 
A1BJ0 H1A  H4  H  0 1 N N N N N N -47.109 -32.754 -0.319 -4.725 3.355  2.564  H1A  A1BJ0 26 
A1BJ0 H1B  H5  H  0 1 N N N N N N -45.368 -33.142 -0.531 -3.040 3.763  2.160  H1B  A1BJ0 27 
A1BJ0 H1C  H6  H  0 1 N N N N N N -46.087 -33.111 1.115  -4.340 4.939  1.850  H1C  A1BJ0 28 
A1BJ0 H11  H7  H  0 1 N N N N N N -50.107 -29.220 7.522  3.814  -1.478 0.755  H11  A1BJ0 29 
A1BJ0 H13  H8  H  0 1 N N N N N N -50.733 -28.781 3.303  2.287  2.107  -0.981 H13  A1BJ0 30 
A1BJ0 H21C H9  H  0 0 N N N N N N -43.292 -26.959 3.055  -5.199 -0.539 -2.668 H21C A1BJ0 31 
A1BJ0 H21B H10 H  0 0 N N N N N N -42.644 -27.308 1.416  -3.552 -0.143 -3.214 H21B A1BJ0 32 
A1BJ0 H21A H11 H  0 0 N N N N N N -44.318 -26.685 1.606  -3.880 -1.712 -2.440 H21A A1BJ0 33 
A1BJ0 H4B  H12 H  0 1 N N N N N N -43.621 -29.053 0.078  -5.232 1.563  -1.399 H4B  A1BJ0 34 
A1BJ0 H4A  H13 H  0 1 N N N N N N -45.364 -28.842 0.456  -3.545 1.970  -1.795 H4A  A1BJ0 35 
A1BJ0 H5   H14 H  0 1 N N N N N N -43.274 -29.384 2.584  -4.417 -0.552 -0.315 H5   A1BJ0 36 
A1BJ0 H16  H15 H  0 1 N N N N N N -47.409 -29.285 8.194  1.751  -3.377 1.220  H16  A1BJ0 37 
A1BJ0 H6   H16 H  0 1 N N N N N N -45.753 -27.959 2.811  -1.787 0.526  -0.988 H6   A1BJ0 38 
# 
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 
A1BJ0 C1  N2   SING N N 1  
A1BJ0 N2  C3   SING N N 2  
A1BJ0 C3  C4   SING N N 3  
A1BJ0 C3  O22  DOUB N N 4  
A1BJ0 C4  C5   SING N N 5  
A1BJ0 C21 C5   SING N N 6  
A1BJ0 C5  N6   SING N N 7  
A1BJ0 N6  C7   SING N N 8  
A1BJ0 C14 C13  DOUB Y N 9  
A1BJ0 C14 C9   SING Y N 10 
A1BJ0 C13 C12  SING Y N 11 
A1BJ0 C7  N20  DOUB Y N 12 
A1BJ0 C7  C8   SING Y N 13 
A1BJ0 N20 C19  SING Y N 14 
A1BJ0 C9  C8   SING Y N 15 
A1BJ0 C9  C10  DOUB Y N 16 
A1BJ0 C8  C17  DOUB Y N 17 
A1BJ0 C12 BR15 SING N N 18 
A1BJ0 C12 C11  DOUB Y N 19 
A1BJ0 C19 N18  DOUB Y N 20 
A1BJ0 C10 C11  SING Y N 21 
A1BJ0 C10 N16  SING Y N 22 
A1BJ0 C17 N18  SING Y N 23 
A1BJ0 C17 N16  SING Y N 24 
A1BJ0 N2  H2   SING N N 25 
A1BJ0 C14 H14  SING N N 26 
A1BJ0 C19 H19  SING N N 27 
A1BJ0 C1  H1A  SING N N 28 
A1BJ0 C1  H1B  SING N N 29 
A1BJ0 C1  H1C  SING N N 30 
A1BJ0 C11 H11  SING N N 31 
A1BJ0 C13 H13  SING N N 32 
A1BJ0 C21 H21C SING N N 33 
A1BJ0 C21 H21B SING N N 34 
A1BJ0 C21 H21A SING N N 35 
A1BJ0 C4  H4B  SING N N 36 
A1BJ0 C4  H4A  SING N N 37 
A1BJ0 C5  H5   SING N N 38 
A1BJ0 N16 H16  SING N N 39 
A1BJ0 N6  H6   SING N N 40 
# 
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 
A1BJ0 SMILES           ACDLabs              14.52   "CNC(=O)CC(C)Nc1ncnc2[NH]c3cc(Br)ccc3c12"                                                                                                         
A1BJ0 InChI            InChI                1.06    "InChI=1S/C15H16BrN5O/c1-8(5-12(22)17-2)20-14-13-10-4-3-9(16)6-11(10)21-15(13)19-7-18-14/h3-4,6-8H,5H2,1-2H3,(H,17,22)(H2,18,19,20,21)/t8-/m1/s1" 
A1BJ0 InChIKey         InChI                1.06    ZCRIOTAHXCOQQU-MRVPVSSYSA-N                                                                                                                       
A1BJ0 SMILES_CANONICAL CACTVS               3.385   "CNC(=O)C[C@@H](C)Nc1ncnc2[nH]c3cc(Br)ccc3c12"                                                                                                    
A1BJ0 SMILES           CACTVS               3.385   "CNC(=O)C[CH](C)Nc1ncnc2[nH]c3cc(Br)ccc3c12"                                                                                                      
A1BJ0 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@H](CC(=O)NC)Nc1c2c3ccc(cc3[nH]c2ncn1)Br"                                                                                                     
A1BJ0 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(CC(=O)NC)Nc1c2c3ccc(cc3[nH]c2ncn1)Br"                                                                                                         
# 
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 
A1BJ0 "SYSTEMATIC NAME" ACDLabs              14.52   "(3R)-3-[(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)amino]-N-methylbutanamide"              
A1BJ0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{R})-3-[(7-bromanyl-9~{H}-pyrimido[4,5-b]indol-4-yl)amino]-~{N}-methyl-butanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BJ0 "Create component" 2024-12-09 RCSB 
A1BJ0 "Initial release"  2025-08-20 RCSB 
# 
