data_A1BJO
# 
_chem_comp.id                                    A1BJO 
_chem_comp.name                                  "(3S)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]piperidine-2,6-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H12 F N5 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                        313.286 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BJO 
_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        7HPU 
_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 
A1BJO N2  N1  N 0 1 Y N N N N N -44.085 -29.415 4.978  -0.739 -2.195 0.368  N2  A1BJO 1  
A1BJO C3  C1  C 0 1 N N N N N N -44.592 -30.745 0.889  -2.937 1.313  1.245  C3  A1BJO 2  
A1BJO C6  C2  C 0 1 Y N N N N N -44.234 -29.416 6.343  -0.006 -3.289 0.280  C6  A1BJO 3  
A1BJO C9  C3  C 0 1 Y N N N N N -47.969 -29.166 4.465  2.178  0.198  0.077  C9  A1BJO 4  
A1BJO C12 C4  C 0 1 Y N N N N N -50.814 -28.991 4.888  4.435  1.789  -0.150 C12 A1BJO 5  
A1BJO C14 C5  C 0 1 Y N N N N N -48.635 -29.132 5.726  3.443  -0.395 -0.063 C14 A1BJO 6  
A1BJO C1  C6  C 0 1 N N N N N N -46.071 -28.874 -0.091 -4.995 1.025  -0.101 C1  A1BJO 7  
A1BJO C10 C7  C 0 1 Y N N N N N -48.868 -29.103 3.386  2.059  1.586  0.102  C10 A1BJO 8  
A1BJO C11 C8  C 0 1 Y N N N N N -50.255 -29.014 3.581  3.183  2.374  -0.011 C11 A1BJO 9  
A1BJO C13 C9  C 0 1 Y N N N N N -49.994 -29.051 6.010  4.568  0.415  -0.176 C13 A1BJO 10 
A1BJO C15 C10 C 0 1 N N N N N N -43.845 -28.428 0.944  -3.042 -0.091 -0.792 C15 A1BJO 11 
A1BJO C2  C11 C 0 1 N N N N N N -45.992 -30.340 0.402  -4.467 1.229  1.294  C2  A1BJO 12 
A1BJO C4  C12 C 0 1 N N S N N N -44.081 -29.676 1.848  -2.401 0.049  0.564  C4  A1BJO 13 
A1BJO C5  C13 C 0 1 Y N N N N N -45.219 -29.347 4.188  -0.177 -0.990 0.318  C5  A1BJO 14 
A1BJO C7  C14 C 0 1 Y N N N N N -46.453 -29.271 6.181  1.954  -2.096 0.082  C7  A1BJO 15 
A1BJO C8  C15 C 0 1 Y N N N N N -46.527 -29.259 4.770  1.213  -0.907 0.171  C8  A1BJO 16 
A1BJO F1  F1  F 0 1 N N N N N N -52.120 -28.912 5.067  5.532  2.571  -0.260 F1  A1BJO 17 
A1BJO N1  N2  N 0 1 N N N N N N -45.120 -29.323 2.800  -0.948 0.155  0.410  N1  A1BJO 18 
A1BJO N3  N3  N 0 1 Y N N N N N -45.394 -29.351 7.010  1.302  -3.257 0.141  N3  A1BJO 19 
A1BJO N4  N4  N 0 1 Y N N N N N -47.701 -29.199 6.742  3.281  -1.770 -0.057 N4  A1BJO 20 
A1BJO N5  N5  N 0 1 N N N N N N -44.970 -27.985 0.187  -4.271 0.389  -1.034 N5  A1BJO 21 
A1BJO O1  O1  O 0 1 N N N N N N -47.035 -28.469 -0.737 -6.096 1.444  -0.387 O1  A1BJO 22 
A1BJO O2  O2  O 0 1 N N N N N N -42.772 -27.840 0.907  -2.435 -0.648 -1.681 O2  A1BJO 23 
A1BJO H5  H1  H 0 1 N N N N N N -44.646 -31.713 1.408  -2.637 2.192  0.675  H5  A1BJO 24 
A1BJO H4  H2  H 0 1 N N N N N N -43.911 -30.828 0.030  -2.539 1.380  2.258  H4  A1BJO 25 
A1BJO H7  H3  H 0 1 N N N N N N -43.332 -29.475 6.934  -0.500 -4.249 0.324  H7  A1BJO 26 
A1BJO H8  H4  H 0 1 N N N N N N -48.480 -29.124 2.378  1.086  2.044  0.209  H8  A1BJO 27 
A1BJO H9  H5  H 0 1 N N N N N N -50.909 -28.962 2.723  3.091  3.450  0.008  H9  A1BJO 28 
A1BJO H10 H6  H 0 1 N N N N N N -50.381 -29.036 7.018  5.545  -0.031 -0.284 H10 A1BJO 29 
A1BJO H2  H7  H 0 1 N N N N N N -46.701 -30.467 1.234  -4.766 0.391  1.923  H2  A1BJO 30 
A1BJO H3  H8  H 0 1 N N N N N N -46.278 -31.003 -0.428 -4.869 2.156  1.704  H3  A1BJO 31 
A1BJO H1  H9  H 0 1 N N N N N N -43.147 -29.989 2.339  -2.641 -0.823 1.172  H1  A1BJO 32 
A1BJO H6  H10 H 0 1 N N N N N N -45.310 -28.366 2.579  -0.527 1.028  0.372  H6  A1BJO 33 
A1BJO H11 H11 H 0 1 N N N N N N -47.902 -29.196 7.722  4.003  -2.413 -0.140 H11 A1BJO 34 
A1BJO H12 H12 H 0 1 N N N N N N -44.996 -27.046 -0.155 -4.651 0.271  -1.919 H12 A1BJO 35 
# 
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 
A1BJO O1  C1  DOUB N N 1  
A1BJO C1  N5  SING N N 2  
A1BJO C1  C2  SING N N 3  
A1BJO N5  C15 SING N N 4  
A1BJO C2  C3  SING N N 5  
A1BJO C3  C4  SING N N 6  
A1BJO O2  C15 DOUB N N 7  
A1BJO C15 C4  SING N N 8  
A1BJO C4  N1  SING N N 9  
A1BJO N1  C5  SING N N 10 
A1BJO C10 C11 DOUB Y N 11 
A1BJO C10 C9  SING Y N 12 
A1BJO C11 C12 SING Y N 13 
A1BJO C5  C8  DOUB Y N 14 
A1BJO C5  N2  SING Y N 15 
A1BJO C9  C8  SING Y N 16 
A1BJO C9  C14 DOUB Y N 17 
A1BJO C8  C7  SING Y N 18 
A1BJO C12 F1  SING N N 19 
A1BJO C12 C13 DOUB Y N 20 
A1BJO N2  C6  DOUB Y N 21 
A1BJO C14 C13 SING Y N 22 
A1BJO C14 N4  SING Y N 23 
A1BJO C7  N4  SING Y N 24 
A1BJO C7  N3  DOUB Y N 25 
A1BJO C6  N3  SING Y N 26 
A1BJO C3  H5  SING N N 27 
A1BJO C3  H4  SING N N 28 
A1BJO C6  H7  SING N N 29 
A1BJO C10 H8  SING N N 30 
A1BJO C11 H9  SING N N 31 
A1BJO C13 H10 SING N N 32 
A1BJO C2  H2  SING N N 33 
A1BJO C2  H3  SING N N 34 
A1BJO C4  H1  SING N N 35 
A1BJO N1  H6  SING N N 36 
A1BJO N4  H11 SING N N 37 
A1BJO N5  H12 SING N N 38 
# 
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 
A1BJO SMILES           ACDLabs              14.52   "O=C1NC(=O)CCC1Nc1ncnc2[NH]c3cc(F)ccc3c12"                                                                                                            
A1BJO InChI            InChI                1.06    "InChI=1S/C15H12FN5O2/c16-7-1-2-8-10(5-7)20-14-12(8)13(17-6-18-14)19-9-3-4-11(22)21-15(9)23/h1-2,5-6,9H,3-4H2,(H,21,22,23)(H2,17,18,19,20)/t9-/m0/s1" 
A1BJO InChIKey         InChI                1.06    ZCLGDCWRIWCLGU-VIFPVBQESA-N                                                                                                                           
A1BJO SMILES_CANONICAL CACTVS               3.385   "Fc1ccc2c([nH]c3ncnc(N[C@H]4CCC(=O)NC4=O)c23)c1"                                                                                                      
A1BJO SMILES           CACTVS               3.385   "Fc1ccc2c([nH]c3ncnc(N[CH]4CCC(=O)NC4=O)c23)c1"                                                                                                       
A1BJO SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1F)[nH]c3c2c(ncn3)N[C@H]4CCC(=O)NC4=O"                                                                                                      
A1BJO SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1F)[nH]c3c2c(ncn3)NC4CCC(=O)NC4=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 
A1BJO "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]piperidine-2,6-dione"          
A1BJO "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-3-[(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)amino]piperidine-2,6-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BJO "Create component" 2024-12-09 RCSB 
A1BJO "Initial release"  2025-08-20 RCSB 
# 
