data_A1BJV
# 
_chem_comp.id                                    A1BJV 
_chem_comp.name                                  "(4R)-4-{[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]methyl}-1-propylpyrrolidin-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H20 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                     2024-12-09 
_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                        341.383 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BJV 
_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        7HQM 
_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 
A1BJV N2  N1  N 0 1 N N N N N N -45.226 -29.275 2.635  -0.010 -0.798 -0.190 N2  A1BJV 1  
A1BJV C3  C1  C 0 1 N N N N N N -45.858 -33.358 1.156  6.147  -0.007 0.083  C3  A1BJV 2  
A1BJV C6  C2  C 0 1 N N N N N N -44.004 -29.149 1.814  1.321  -1.409 -0.217 C6  A1BJV 3  
A1BJV C9  C3  C 0 1 Y N N N N N -46.250 -29.179 6.161  -3.527 -1.879 0.062  C9  A1BJV 4  
A1BJV C12 C4  C 0 1 Y N N N N N -48.663 -28.989 3.411  -2.343 1.599  -0.214 C12 A1BJV 5  
A1BJV C14 C5  C 0 1 Y N N N N N -50.581 -28.868 4.861  -4.510 2.625  -0.164 C14 A1BJV 6  
A1BJV C17 C6  C 0 1 N N N N N N -42.894 -31.392 2.347  2.525  0.472  0.983  C17 A1BJV 7  
A1BJV C1  C7  C 0 1 N N N N N N -46.666 -35.217 -0.410 8.044  1.022  -1.177 C1  A1BJV 8  
A1BJV C10 C8  C 0 1 Y N N N N N -46.419 -29.172 4.756  -2.415 -1.030 -0.049 C10 A1BJV 9  
A1BJV C11 C9  C 0 1 Y N N N N N -47.831 -29.056 4.524  -2.939 0.344  -0.105 C11 A1BJV 10 
A1BJV C13 C10 C 0 1 Y N N N N N -50.031 -28.878 3.574  -3.128 2.731  -0.243 C13 A1BJV 11 
A1BJV C15 C11 C 0 1 Y N N N N N -49.809 -28.931 6.019  -5.113 1.388  -0.055 C15 A1BJV 12 
A1BJV C16 C12 C 0 1 Y N N N N N -48.447 -29.011 5.805  -4.336 0.235  -0.026 C16 A1BJV 13 
A1BJV C18 C13 C 0 1 N N N N N N -43.861 -32.514 2.430  4.006  0.760  1.086  C18 A1BJV 14 
A1BJV C2  C14 C 0 1 N N N N N N -45.490 -34.364 0.040  6.523  0.995  -1.010 C2  A1BJV 15 
A1BJV C4  C15 C 0 1 N N N N N N -44.501 -31.251 0.542  3.792  -0.925 -0.498 C4  A1BJV 16 
A1BJV C5  C16 C 0 1 N N R N N N -43.402 -30.439 1.253  2.382  -0.313 -0.341 C5  A1BJV 17 
A1BJV C7  C17 C 0 1 Y N N N N N -45.237 -29.268 4.021  -1.135 -1.596 -0.081 C7  A1BJV 18 
A1BJV C8  C18 C 0 1 Y N N N N N -44.015 -29.355 6.004  -2.097 -3.684 0.097  C8  A1BJV 19 
A1BJV F1  F1  F 0 1 N N N N N N -51.903 -28.798 4.957  -5.271 3.741  -0.193 F1  A1BJV 20 
A1BJV N1  N2  N 0 1 N N N N N N -44.770 -32.403 1.388  4.691  -0.032 0.243  N1  A1BJV 21 
A1BJV N3  N3  N 0 1 Y N N N N N -44.021 -29.348 4.654  -1.026 -2.921 -0.006 N3  A1BJV 22 
A1BJV N4  N4  N 0 1 Y N N N N N -45.069 -29.271 6.831  -3.318 -3.194 0.126  N4  A1BJV 23 
A1BJV N5  N5  N 0 1 Y N N N N N -47.469 -29.088 6.805  -4.663 -1.107 0.074  N5  A1BJV 24 
A1BJV O1  O1  O 0 1 N N N N N N -43.862 -33.382 3.279  4.504  1.585  1.822  O1  A1BJV 25 
A1BJV H13 H1  H 0 1 N N N N N N -45.818 -28.519 2.356  -0.103 0.166  -0.244 H13 A1BJV 26 
A1BJV H7  H2  H 0 1 N N N N N N -46.762 -32.807 0.858  6.499  -0.999 -0.197 H7  A1BJV 27 
A1BJV H8  H3  H 0 1 N N N N N N -46.055 -33.910 2.087  6.610  0.292  1.024  H8  A1BJV 28 
A1BJV H11 H4  H 0 1 N N N N N N -43.235 -28.669 2.437  1.483  -1.968 0.705  H11 A1BJV 29 
A1BJV H12 H5  H 0 1 N N N N N N -44.244 -28.498 0.961  1.394  -2.084 -1.069 H12 A1BJV 30 
A1BJV H15 H6  H 0 1 N N N N N N -48.239 -29.024 2.418  -1.268 1.684  -0.275 H15 A1BJV 31 
A1BJV H19 H7  H 0 1 N N N N N N -41.896 -31.772 2.083  2.195  -0.137 1.825  H19 A1BJV 32 
A1BJV H20 H8  H 0 1 N N N N N N -42.842 -30.866 3.312  1.957  1.401  0.941  H20 A1BJV 33 
A1BJV H3  H9  H 0 1 N N N N N N -46.338 -35.907 -1.201 8.507  1.320  -0.236 H3  A1BJV 34 
A1BJV H2  H10 H 0 1 N N N N N N -47.048 -35.794 0.445  8.396  0.029  -1.457 H2  A1BJV 35 
A1BJV H4  H11 H 0 1 N N N N N N -47.463 -34.566 -0.799 8.312  1.735  -1.956 H4  A1BJV 36 
A1BJV H16 H12 H 0 1 N N N N N N -50.674 -28.799 2.710  -2.666 3.703  -0.328 H16 A1BJV 37 
A1BJV H17 H13 H 0 1 N N N N N N -50.242 -28.918 7.008  -6.189 1.316  0.006  H17 A1BJV 38 
A1BJV H5  H14 H 0 1 N N N N N N -44.699 -35.030 0.416  6.060  0.697  -1.951 H5  A1BJV 39 
A1BJV H6  H15 H 0 1 N N N N N N -45.114 -33.802 -0.827 6.171  1.988  -0.730 H6  A1BJV 40 
A1BJV H9  H16 H 0 1 N N N N N N -45.410 -30.642 0.427  3.819  -1.927 -0.070 H9  A1BJV 41 
A1BJV H10 H17 H 0 1 N N N N N N -44.152 -31.579 -0.448 4.075  -0.956 -1.550 H10 A1BJV 42 
A1BJV H1  H18 H 0 1 N N N N N N -42.590 -30.205 0.549  2.153  0.356  -1.170 H1  A1BJV 43 
A1BJV H14 H19 H 0 1 N N N N N N -43.047 -29.438 6.475  -1.967 -4.755 0.151  H14 A1BJV 44 
A1BJV H18 H20 H 0 1 N N N N N N -47.623 -29.079 7.793  -5.567 -1.454 0.138  H18 A1BJV 45 
# 
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 
A1BJV C1  C2  SING N N 1  
A1BJV C2  C3  SING N N 2  
A1BJV C4  C5  SING N N 3  
A1BJV C4  N1  SING N N 4  
A1BJV C3  N1  SING N N 5  
A1BJV C5  C6  SING N N 6  
A1BJV C5  C17 SING N N 7  
A1BJV N1  C18 SING N N 8  
A1BJV C6  N2  SING N N 9  
A1BJV C17 C18 SING N N 10 
A1BJV C18 O1  DOUB N N 11 
A1BJV N2  C7  SING N N 12 
A1BJV C12 C13 DOUB Y N 13 
A1BJV C12 C11 SING Y N 14 
A1BJV C13 C14 SING Y N 15 
A1BJV C7  N3  DOUB Y N 16 
A1BJV C7  C10 SING Y N 17 
A1BJV C11 C10 SING Y N 18 
A1BJV C11 C16 DOUB Y N 19 
A1BJV N3  C8  SING Y N 20 
A1BJV C10 C9  DOUB Y N 21 
A1BJV C14 F1  SING N N 22 
A1BJV C14 C15 DOUB Y N 23 
A1BJV C16 C15 SING Y N 24 
A1BJV C16 N5  SING Y N 25 
A1BJV C8  N4  DOUB Y N 26 
A1BJV C9  N5  SING Y N 27 
A1BJV C9  N4  SING Y N 28 
A1BJV N2  H13 SING N N 29 
A1BJV C3  H7  SING N N 30 
A1BJV C3  H8  SING N N 31 
A1BJV C6  H11 SING N N 32 
A1BJV C6  H12 SING N N 33 
A1BJV C12 H15 SING N N 34 
A1BJV C17 H19 SING N N 35 
A1BJV C17 H20 SING N N 36 
A1BJV C1  H3  SING N N 37 
A1BJV C1  H2  SING N N 38 
A1BJV C1  H4  SING N N 39 
A1BJV C13 H16 SING N N 40 
A1BJV C15 H17 SING N N 41 
A1BJV C2  H5  SING N N 42 
A1BJV C2  H6  SING N N 43 
A1BJV C4  H9  SING N N 44 
A1BJV C4  H10 SING N N 45 
A1BJV C5  H1  SING N N 46 
A1BJV C8  H14 SING N N 47 
A1BJV N5  H18 SING N N 48 
# 
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 
A1BJV SMILES           ACDLabs              14.52   "CCCN1CC(CNc2ncnc3[NH]c4cc(F)ccc4c32)CC1=O"                                                                                                                    
A1BJV InChI            InChI                1.06    "InChI=1S/C18H20FN5O/c1-2-5-24-9-11(6-15(24)25)8-20-17-16-13-4-3-12(19)7-14(13)23-18(16)22-10-21-17/h3-4,7,10-11H,2,5-6,8-9H2,1H3,(H2,20,21,22,23)/t11-/m1/s1" 
A1BJV InChIKey         InChI                1.06    MNKFCTCNHUFHIW-LLVKDONJSA-N                                                                                                                                    
A1BJV SMILES_CANONICAL CACTVS               3.385   "CCCN1C[C@@H](CNc2ncnc3[nH]c4cc(F)ccc4c23)CC1=O"                                                                                                               
A1BJV SMILES           CACTVS               3.385   "CCCN1C[CH](CNc2ncnc3[nH]c4cc(F)ccc4c23)CC1=O"                                                                                                                 
A1BJV SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCCN1C[C@H](CC1=O)CNc2c3c4ccc(cc4[nH]c3ncn2)F"                                                                                                                
A1BJV SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCCN1CC(CC1=O)CNc2c3c4ccc(cc4[nH]c3ncn2)F"                                                                                                                    
# 
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 
A1BJV "SYSTEMATIC NAME" ACDLabs              14.52   "(4R)-4-{[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]methyl}-1-propylpyrrolidin-2-one"           
A1BJV "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(4~{R})-4-[[(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)amino]methyl]-1-propyl-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 
A1BJV "Create component" 2024-12-09 RCSB 
A1BJV "Initial release"  2025-08-20 RCSB 
# 
