data_A1A0Q
# 
_chem_comp.id                                    A1A0Q 
_chem_comp.name                                  "1-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]-5,5-dimethylpyrrolidin-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H16 F N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-02 
_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                        313.330 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A0Q 
_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        7HCA 
_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 
A1A0Q N2  N1  N 0 1 N N N N N N 14.473 0.562  1.691  -1.099 0.491  -0.186 N2  A1A0Q 1  
A1A0Q C3  C1  C 0 1 N N N N N N 14.258 -2.408 -0.286 -4.699 1.419  0.212  C3  A1A0Q 2  
A1A0Q C6  C2  C 0 1 N N N N N N 14.835 -0.150 -1.303 -3.493 0.038  1.946  C6  A1A0Q 3  
A1A0Q C9  C3  C 0 1 Y N N N N N 15.058 1.738  5.040  1.471  -2.121 0.228  C9  A1A0Q 4  
A1A0Q C12 C4  C 0 1 Y N N N N N 15.331 3.892  4.547  3.192  -0.655 0.094  C12 A1A0Q 5  
A1A0Q C14 C5  C 0 1 Y N N N N N 15.523 5.950  3.475  4.488  1.354  -0.122 C14 A1A0Q 6  
A1A0Q C1  C6  C 0 1 N N N N N N 12.816 -1.158 1.120  -3.244 0.212  -1.289 C1  A1A0Q 7  
A1A0Q C10 C7  C 0 1 Y N N N N N 14.917 1.833  3.647  0.901  -0.851 0.048  C10 A1A0Q 8  
A1A0Q C11 C8  C 0 1 Y N N N N N 15.091 3.200  3.329  2.018  0.102  -0.040 C11 A1A0Q 9  
A1A0Q C13 C9  C 0 1 Y N N N N N 15.556 5.265  4.676  4.426  -0.014 0.051  C13 A1A0Q 10 
A1A0Q C15 C10 C 0 1 Y N N N N N 15.303 5.343  2.255  3.325  2.101  -0.256 C15 A1A0Q 11 
A1A0Q C16 C11 C 0 1 Y N N N N N 15.081 3.984  2.182  2.095  1.482  -0.215 C16 A1A0Q 12 
A1A0Q C2  C12 C 0 1 N N N N N N 12.798 -2.245 0.117  -4.708 0.460  -1.000 C2  A1A0Q 13 
A1A0Q C4  C13 C 0 1 N N N N N N 14.896 -1.034 -0.068 -3.331 1.100  0.855  C4  A1A0Q 14 
A1A0Q C5  C14 C 0 1 N N N N N N 16.314 -1.102 0.503  -2.713 2.370  1.442  C5  A1A0Q 15 
A1A0Q C7  C15 C 0 1 Y N N N N N 14.657 0.621  3.043  -0.493 -0.741 -0.010 C7  A1A0Q 16 
A1A0Q C8  C16 C 0 1 Y N N N N N 14.738 -0.428 5.099  -0.648 -3.023 0.278  C8  A1A0Q 17 
A1A0Q F1  F1  F 0 1 N N N N N N 15.727 7.239  3.476  5.689  1.971  -0.163 F1  A1A0Q 18 
A1A0Q N1  N2  N 0 1 N N N N N N 14.045 -0.472 0.973  -2.496 0.584  -0.236 N1  A1A0Q 19 
A1A0Q N3  N3  N 0 1 Y N N N N N 14.555 -0.511 3.761  -1.223 -1.847 0.109  N3  A1A0Q 20 
A1A0Q N4  N4  N 0 1 Y N N N N N 14.973 0.652  5.820  0.658  -3.171 0.343  N4  A1A0Q 21 
A1A0Q N5  N5  N 0 1 Y N N N N N 15.312 2.982  5.626  2.837  -1.984 0.253  N5  A1A0Q 22 
A1A0Q O1  O1  O 0 1 N N N N N N 11.928 -0.903 1.902  -2.809 -0.256 -2.320 O1  A1A0Q 23 
A1A0Q H11 H1  H 0 1 N N N N N N 15.366 0.789  1.303  -0.557 1.290  -0.272 H11 A1A0Q 24 
A1A0Q H4  H2  H 0 1 N N N N N N 14.335 -2.705 -1.342 -4.745 2.458  -0.112 H4  A1A0Q 25 
A1A0Q H3  H3  H 0 1 N N N N N N 14.749 -3.165 0.344  -5.515 1.189  0.898  H3  A1A0Q 26 
A1A0Q H10 H4  H 0 1 N N N N N N 15.307 0.819  -1.085 -3.902 -0.872 1.508  H10 A1A0Q 27 
A1A0Q H9  H5  H 0 1 N N N N N N 15.369 -0.640 -2.131 -2.521 -0.177 2.390  H9  A1A0Q 28 
A1A0Q H8  H6  H 0 1 N N N N N N 13.785 0.010  -1.588 -4.171 0.408  2.715  H8  A1A0Q 29 
A1A0Q H14 H7  H 0 1 N N N N N N 15.739 5.747  5.625  5.335  -0.587 0.153  H14 A1A0Q 30 
A1A0Q H15 H8  H 0 1 N N N N N N 15.305 5.936  1.352  3.385  3.171  -0.391 H15 A1A0Q 31 
A1A0Q H16 H9  H 0 1 N N N N N N 14.897 3.524  1.222  1.192  2.066  -0.318 H16 A1A0Q 32 
A1A0Q H1  H10 H 0 1 N N N N N N 12.183 -1.965 -0.751 -5.210 -0.474 -0.745 H1  A1A0Q 33 
A1A0Q H2  H11 H 0 1 N N N N N N 12.409 -3.175 0.557  -5.191 0.932  -1.856 H2  A1A0Q 34 
A1A0Q H5  H12 H 0 1 N N N N N N 16.321 -1.748 1.393  -3.377 2.780  2.203  H5  A1A0Q 35 
A1A0Q H7  H13 H 0 1 N N N N N N 16.995 -1.516 -0.255 -1.749 2.131  1.892  H7  A1A0Q 36 
A1A0Q H6  H14 H 0 1 N N N N N N 16.646 -0.091 0.782  -2.571 3.105  0.650  H6  A1A0Q 37 
A1A0Q H12 H15 H 0 1 N N N N N N 14.685 -1.359 5.643  -1.275 -3.898 0.375  H12 A1A0Q 38 
A1A0Q H13 H16 H 0 1 N N N N N N 15.450 3.183  6.596  3.464  -2.715 0.370  H13 A1A0Q 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 
A1A0Q C6  C4  SING N N 1  
A1A0Q C3  C4  SING N N 2  
A1A0Q C3  C2  SING N N 3  
A1A0Q C4  C5  SING N N 4  
A1A0Q C4  N1  SING N N 5  
A1A0Q C2  C1  SING N N 6  
A1A0Q N1  C1  SING N N 7  
A1A0Q N1  N2  SING N N 8  
A1A0Q C1  O1  DOUB N N 9  
A1A0Q N2  C7  SING N N 10 
A1A0Q C16 C15 DOUB Y N 11 
A1A0Q C16 C11 SING Y N 12 
A1A0Q C15 C14 SING Y N 13 
A1A0Q C7  C10 SING Y N 14 
A1A0Q C7  N3  DOUB Y N 15 
A1A0Q C11 C10 SING Y N 16 
A1A0Q C11 C12 DOUB Y N 17 
A1A0Q C14 F1  SING N N 18 
A1A0Q C14 C13 DOUB Y N 19 
A1A0Q C10 C9  DOUB Y N 20 
A1A0Q N3  C8  SING Y N 21 
A1A0Q C12 C13 SING Y N 22 
A1A0Q C12 N5  SING Y N 23 
A1A0Q C9  N5  SING Y N 24 
A1A0Q C9  N4  SING Y N 25 
A1A0Q C8  N4  DOUB Y N 26 
A1A0Q N2  H11 SING N N 27 
A1A0Q C3  H4  SING N N 28 
A1A0Q C3  H3  SING N N 29 
A1A0Q C6  H10 SING N N 30 
A1A0Q C6  H9  SING N N 31 
A1A0Q C6  H8  SING N N 32 
A1A0Q C13 H14 SING N N 33 
A1A0Q C15 H15 SING N N 34 
A1A0Q C16 H16 SING N N 35 
A1A0Q C2  H1  SING N N 36 
A1A0Q C2  H2  SING N N 37 
A1A0Q C5  H5  SING N N 38 
A1A0Q C5  H7  SING N N 39 
A1A0Q C5  H6  SING N N 40 
A1A0Q C8  H12 SING N N 41 
A1A0Q N5  H13 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 
A1A0Q SMILES           ACDLabs              12.01   "Fc1ccc2c3c(ncnc3[NH]c2c1)NN1C(=O)CCC1(C)C"                                                                                           
A1A0Q InChI            InChI                1.06    "InChI=1S/C16H16FN5O/c1-16(2)6-5-12(23)22(16)21-15-13-10-4-3-9(17)7-11(10)20-14(13)18-8-19-15/h3-4,7-8H,5-6H2,1-2H3,(H2,18,19,20,21)" 
A1A0Q InChIKey         InChI                1.06    FRVSBRRIUMMGMU-UHFFFAOYSA-N                                                                                                           
A1A0Q SMILES_CANONICAL CACTVS               3.385   "CC1(C)CCC(=O)N1Nc2ncnc3[nH]c4cc(F)ccc4c23"                                                                                           
A1A0Q SMILES           CACTVS               3.385   "CC1(C)CCC(=O)N1Nc2ncnc3[nH]c4cc(F)ccc4c23"                                                                                           
A1A0Q SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC1(CCC(=O)N1Nc2c3c4ccc(cc4[nH]c3ncn2)F)C"                                                                                           
A1A0Q SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC1(CCC(=O)N1Nc2c3c4ccc(cc4[nH]c3ncn2)F)C"                                                                                           
# 
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 
A1A0Q "SYSTEMATIC NAME" ACDLabs              12.01   "1-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]-5,5-dimethylpyrrolidin-2-one"        
A1A0Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-[(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)amino]-5,5-dimethyl-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 
A1A0Q "Create component" 2024-08-02 RCSB 
A1A0Q "Initial release"  2025-08-20 RCSB 
# 
