data_A1BKG
# 
_chem_comp.id                                    A1BKG 
_chem_comp.name                                  "(3R)-1-(2-fluoroethyl)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]pyrrolidin-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H15 F2 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                        331.320 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BKG 
_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        7HQ8 
_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 
A1BKG N2  N1  N 0 1 Y N N N N N -43.636 -29.888 5.589  -0.298 -2.190 -0.586 N2  A1BKG 1  
A1BKG C3  C1  C 0 1 Y N N N N N -44.498 -29.770 4.519  0.285  -0.994 -0.545 C3  A1BKG 2  
A1BKG C6  C2  C 0 1 Y N N N N N -45.897 -29.458 4.717  1.637  -0.922 -0.187 C6  A1BKG 3  
A1BKG C9  C3  C 0 1 Y N N N N N -49.014 -28.918 2.509  3.648  2.331  0.038  C9  A1BKG 4  
A1BKG C12 C4  C 0 1 Y N N N N N -48.155 -28.962 5.053  3.817  -0.428 0.353  C12 A1BKG 5  
A1BKG C14 C5  C 0 1 N N N N N N -43.107 -31.707 0.340  -3.721 1.521  -1.497 C14 A1BKG 6  
A1BKG C1  C6  C 0 1 N N N N N N -44.045 -32.309 2.436  -2.716 0.070  0.012  C1  A1BKG 7  
A1BKG C10 C7  C 0 1 Y N N N N N -49.934 -28.669 3.548  4.846  1.740  0.419  C10 A1BKG 8  
A1BKG C11 C8  C 0 1 Y N N N N N -49.507 -28.687 4.873  4.933  0.371  0.576  C11 A1BKG 9  
A1BKG C13 C9  C 0 1 N N N N N N -42.399 -30.858 1.424  -2.279 1.315  -2.009 C13 A1BKG 10 
A1BKG C15 C10 C 0 1 N N N N N N -44.751 -33.670 0.382  -4.795 1.154  0.836  C15 A1BKG 11 
A1BKG C16 C11 C 0 1 N N N N N N -46.199 -33.262 -0.023 -5.936 0.151  0.654  C16 A1BKG 12 
A1BKG C2  C12 C 0 1 N N R N N N -43.118 -31.104 2.774  -1.841 0.058  -1.222 C2  A1BKG 13 
A1BKG C4  C13 C 0 1 Y N N N N N -44.143 -29.713 6.838  0.380  -3.284 -0.296 C4  A1BKG 14 
A1BKG C5  C14 C 0 1 Y N N N N N -46.229 -29.313 6.098  2.320  -2.111 0.113  C5  A1BKG 15 
A1BKG C7  C15 C 0 1 Y N N N N N -47.172 -29.225 4.048  2.608  0.172  -0.032 C7  A1BKG 16 
A1BKG C8  C16 C 0 1 Y N N N N N -47.675 -29.189 2.757  2.533  1.554  -0.187 C8  A1BKG 17 
A1BKG F1  F1  F 0 1 N N N N N N -51.194 -28.417 3.288  5.934  2.511  0.637  F1  A1BKG 18 
A1BKG F2  F2  F 0 1 N N N N N N -46.311 -31.923 -0.140 -6.926 0.393  1.612  F2  A1BKG 19 
A1BKG N1  N2  N 0 1 N N N N N N -43.898 -29.951 3.268  -0.428 0.152  -0.850 N1  A1BKG 20 
A1BKG N3  N3  N 0 1 Y N N N N N -45.417 -29.431 7.164  1.651  -3.262 0.045  N3  A1BKG 21 
A1BKG N4  N4  N 0 1 Y N N N N N -47.569 -29.018 6.304  3.618  -1.796 0.433  N4  A1BKG 22 
A1BKG N5  N5  N 0 1 N N N N N N -44.010 -32.612 1.065  -3.757 0.901  -0.167 N5  A1BKG 23 
A1BKG O1  O1  O 0 1 N N N N N N -44.726 -32.922 3.236  -2.509 -0.577 1.017  O1  A1BKG 24 
A1BKG H5  H1  H 0 1 N N N N N N -49.362 -28.897 1.487  3.591  3.403  -0.082 H5  A1BKG 25 
A1BKG H10 H2  H 0 1 N N N N N N -42.369 -32.284 -0.237 -3.947 2.585  -1.423 H10 A1BKG 26 
A1BKG H11 H3  H 0 1 N N N N N N -43.679 -31.059 -0.340 -4.432 1.030  -2.162 H11 A1BKG 27 
A1BKG H6  H4  H 0 1 N N N N N N -50.176 -28.501 5.700  5.869  -0.079 0.873  H6  A1BKG 28 
A1BKG H9  H5  H 0 1 N N N N N N -41.344 -31.159 1.503  -2.269 1.127  -3.083 H9  A1BKG 29 
A1BKG H8  H6  H 0 1 N N N N N N -42.457 -29.792 1.159  -1.650 2.170  -1.759 H8  A1BKG 30 
A1BKG H13 H7  H 0 1 N N N N N N -44.810 -34.540 1.052  -5.179 2.167  0.713  H13 A1BKG 31 
A1BKG H12 H8  H 0 1 N N N N N N -44.201 -33.946 -0.529 -4.370 1.045  1.833  H12 A1BKG 32 
A1BKG H14 H9  H 0 1 N N N N N N -46.901 -33.615 0.747  -6.360 0.261  -0.344 H14 A1BKG 33 
A1BKG H15 H10 H 0 1 N N N N N N -46.447 -33.729 -0.987 -5.552 -0.862 0.777  H15 A1BKG 34 
A1BKG H1  H11 H 0 1 N N N N N N -42.380 -31.416 3.528  -2.023 -0.842 -1.810 H1  A1BKG 35 
A1BKG H3  H12 H 0 1 N N N N N N -43.447 -29.811 7.658  -0.128 -4.236 -0.341 H3  A1BKG 36 
A1BKG H4  H13 H 0 1 N N N N N N -47.011 -29.376 1.926  1.602  2.016  -0.483 H4  A1BKG 37 
A1BKG H2  H14 H 0 1 N N N N N N -43.279 -29.172 3.173  0.008  1.018  -0.817 H2  A1BKG 38 
A1BKG H7  H15 H 0 1 N N N N N N -48.022 -28.874 7.184  4.299  -2.441 0.679  H7  A1BKG 39 
# 
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 
A1BKG F2  C16 SING N N 1  
A1BKG C16 C15 SING N N 2  
A1BKG C14 N5  SING N N 3  
A1BKG C14 C13 SING N N 4  
A1BKG C15 N5  SING N N 5  
A1BKG N5  C1  SING N N 6  
A1BKG C13 C2  SING N N 7  
A1BKG C1  C2  SING N N 8  
A1BKG C1  O1  DOUB N N 9  
A1BKG C9  C8  DOUB Y N 10 
A1BKG C9  C10 SING Y N 11 
A1BKG C8  C7  SING Y N 12 
A1BKG C2  N1  SING N N 13 
A1BKG N1  C3  SING N N 14 
A1BKG F1  C10 SING N N 15 
A1BKG C10 C11 DOUB Y N 16 
A1BKG C7  C6  SING Y N 17 
A1BKG C7  C12 DOUB Y N 18 
A1BKG C3  C6  DOUB Y N 19 
A1BKG C3  N2  SING Y N 20 
A1BKG C6  C5  SING Y N 21 
A1BKG C11 C12 SING Y N 22 
A1BKG C12 N4  SING Y N 23 
A1BKG N2  C4  DOUB Y N 24 
A1BKG C5  N4  SING Y N 25 
A1BKG C5  N3  DOUB Y N 26 
A1BKG C4  N3  SING Y N 27 
A1BKG C9  H5  SING N N 28 
A1BKG C14 H10 SING N N 29 
A1BKG C14 H11 SING N N 30 
A1BKG C11 H6  SING N N 31 
A1BKG C13 H9  SING N N 32 
A1BKG C13 H8  SING N N 33 
A1BKG C15 H13 SING N N 34 
A1BKG C15 H12 SING N N 35 
A1BKG C16 H14 SING N N 36 
A1BKG C16 H15 SING N N 37 
A1BKG C2  H1  SING N N 38 
A1BKG C4  H3  SING N N 39 
A1BKG C8  H4  SING N N 40 
A1BKG N1  H2  SING N N 41 
A1BKG N4  H7  SING N N 42 
# 
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 
A1BKG SMILES           ACDLabs              14.52   "FCCN1CCC(Nc2ncnc3[NH]c4cc(F)ccc4c32)C1=O"                                                                                                        
A1BKG InChI            InChI                1.06    "InChI=1S/C16H15F2N5O/c17-4-6-23-5-3-11(16(23)24)21-14-13-10-2-1-9(18)7-12(10)22-15(13)20-8-19-14/h1-2,7-8,11H,3-6H2,(H2,19,20,21,22)/t11-/m1/s1" 
A1BKG InChIKey         InChI                1.06    PAPDQKXRAJMUIT-LLVKDONJSA-N                                                                                                                       
A1BKG SMILES_CANONICAL CACTVS               3.385   "FCCN1CC[C@@H](Nc2ncnc3[nH]c4cc(F)ccc4c23)C1=O"                                                                                                   
A1BKG SMILES           CACTVS               3.385   "FCCN1CC[CH](Nc2ncnc3[nH]c4cc(F)ccc4c23)C1=O"                                                                                                     
A1BKG SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1F)[nH]c3c2c(ncn3)N[C@@H]4CCN(C4=O)CCF"                                                                                                 
A1BKG SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1F)[nH]c3c2c(ncn3)NC4CCN(C4=O)CCF"                                                                                                      
# 
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 
A1BKG "SYSTEMATIC NAME" ACDLabs              14.52   "(3R)-1-(2-fluoroethyl)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]pyrrolidin-2-one"             
A1BKG "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{R})-1-(2-fluoranylethyl)-3-[(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)amino]pyrrolidin-2-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BKG "Create component" 2024-12-09 RCSB 
A1BKG "Initial release"  2025-08-20 RCSB 
# 
