data_A1BJP
# 
_chem_comp.id                                    A1BJP 
_chem_comp.name                                  "4-[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H15 F N4" 
_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                        282.316 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BJP 
_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        7HQP 
_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 
A1BJP N2  N1  N 0 1 Y N N N N N -44.190 -29.572 5.310  -1.874 -1.634 -0.530 N2  A1BJP 1  
A1BJP C3  C1  C 0 1 Y N N N N N -44.717 -25.332 -0.710 5.202  0.751  -1.294 C3  A1BJP 2  
A1BJP C6  C2  C 0 1 Y N N N N N -45.196 -28.029 0.116  2.890  0.095  0.076  C6  A1BJP 3  
A1BJP C9  C3  C 0 1 N N N N N N -43.835 -30.198 2.378  -0.467 0.825  1.349  C9  A1BJP 4  
A1BJP C12 C4  C 0 1 Y N N N N N -46.561 -29.060 6.521  -4.220 -0.303 -0.269 C12 A1BJP 5  
A1BJP C14 C5  C 0 1 Y N N N N N -47.967 -28.896 4.705  -3.349 1.753  0.260  C14 A1BJP 6  
A1BJP C1  C6  C 0 1 Y N N N N N -46.185 -27.260 -0.542 4.078  -0.552 0.373  C1  A1BJP 7  
A1BJP C10 C7  C 0 1 Y N N N N N -45.256 -29.403 4.458  -1.804 -0.345 -0.212 C10 A1BJP 8  
A1BJP C11 C8  C 0 1 Y N N N N N -44.334 -29.468 6.689  -3.040 -2.228 -0.709 C11 A1BJP 9  
A1BJP C13 C9  C 0 1 Y N N N N N -46.562 -29.139 5.068  -3.001 0.372  -0.069 C13 A1BJP 10 
A1BJP C15 C10 C 0 1 Y N N N N N -48.688 -28.694 5.883  -4.689 1.831  0.242  C15 A1BJP 11 
A1BJP C16 C11 C 0 1 N N N N N N -46.114 -29.509 1.998  0.529  -0.694 -0.165 C16 A1BJP 12 
A1BJP C2  C12 C 0 1 Y N N N N N -45.976 -25.928 -0.962 5.233  -0.226 -0.318 C2  A1BJP 13 
A1BJP C4  C13 C 0 1 Y N N N N N -43.701 -26.060 -0.051 4.017  1.404  -1.581 C4  A1BJP 14 
A1BJP C5  C14 C 0 1 Y N N N N N -43.956 -27.380 0.356  2.862  1.076  -0.897 C5  A1BJP 15 
A1BJP C7  C15 C 0 1 N N R N N N -45.406 -29.487 0.602  1.630  -0.263 0.822  C7  A1BJP 16 
A1BJP C8  C16 C 0 1 N N N N N N -44.074 -30.239 0.825  1.062  0.980  1.543  C8  A1BJP 17 
A1BJP F1  F1  F 0 1 N N N N N N -47.398 -27.827 -0.782 4.106  -1.511 1.324  F1  A1BJP 18 
A1BJP N1  N2  N 0 1 N N N N N N -45.042 -29.558 3.025  -0.581 0.274  -0.025 N1  A1BJP 19 
A1BJP N3  N3  N 0 1 Y N N N N N -45.476 -29.220 7.329  -4.187 -1.596 -0.585 N3  A1BJP 20 
A1BJP N4  N4  N 0 1 Y N N N N N -47.837 -28.795 6.922  -5.222 0.608  -0.072 N4  A1BJP 21 
A1BJP H3  H1  H 0 1 N N N N N N -44.532 -24.315 -1.023 6.104  1.009  -1.829 H3  A1BJP 22 
A1BJP H8  H2  H 0 1 N N N N N N -43.705 -31.221 2.762  -0.879 0.128  2.079  H8  A1BJP 23 
A1BJP H9  H3  H 0 1 N N N N N N -42.935 -29.606 2.601  -0.966 1.792  1.418  H9  A1BJP 24 
A1BJP H11 H4  H 0 1 N N N N N N -48.370 -28.877 3.703  -2.660 2.556  0.476  H11 A1BJP 25 
A1BJP H10 H5  H 0 1 N N N N N N -43.447 -29.599 7.291  -3.052 -3.277 -0.967 H10 A1BJP 26 
A1BJP H12 H6  H 0 1 N N N N N N -49.747 -28.491 5.950  -5.262 2.724  0.445  H12 A1BJP 27 
A1BJP H15 H7  H 0 1 N N N N N N -46.721 -28.601 2.128  0.915  -0.673 -1.184 H15 A1BJP 28 
A1BJP H14 H8  H 0 1 N N N N N N -46.758 -30.397 2.081  0.180  -1.697 0.079  H14 A1BJP 29 
A1BJP H2  H9  H 0 1 N N N N N N -46.758 -25.377 -1.463 6.158  -0.737 -0.094 H2  A1BJP 30 
A1BJP H4  H10 H 0 1 N N N N N N -42.739 -25.607 0.138  3.995  2.171  -2.341 H4  A1BJP 31 
A1BJP H5  H11 H 0 1 N N N N N N -43.178 -27.923 0.872  1.936  1.580  -1.129 H5  A1BJP 32 
A1BJP H1  H12 H 0 1 N N N N N N -46.021 -30.034 -0.128 1.830  -1.059 1.540  H1  A1BJP 33 
A1BJP H7  H13 H 0 1 N N N N N N -44.154 -31.278 0.474  1.420  1.896  1.073  H7  A1BJP 34 
A1BJP H6  H14 H 0 1 N N N N N N -43.253 -29.735 0.295  1.320  0.963  2.602  H6  A1BJP 35 
A1BJP H13 H15 H 0 1 N N N N N N -48.110 -28.688 7.878  -6.170 0.416  -0.146 H13 A1BJP 36 
# 
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 
A1BJP C2  C3  DOUB Y N 1  
A1BJP C2  C1  SING Y N 2  
A1BJP F1  C1  SING N N 3  
A1BJP C3  C4  SING Y N 4  
A1BJP C1  C6  DOUB Y N 5  
A1BJP C4  C5  DOUB Y N 6  
A1BJP C6  C5  SING Y N 7  
A1BJP C6  C7  SING N N 8  
A1BJP C7  C8  SING N N 9  
A1BJP C7  C16 SING N N 10 
A1BJP C8  C9  SING N N 11 
A1BJP C16 N1  SING N N 12 
A1BJP C9  N1  SING N N 13 
A1BJP N1  C10 SING N N 14 
A1BJP C10 C13 DOUB Y N 15 
A1BJP C10 N2  SING Y N 16 
A1BJP C14 C13 SING Y N 17 
A1BJP C14 C15 DOUB Y N 18 
A1BJP C13 C12 SING Y N 19 
A1BJP N2  C11 DOUB Y N 20 
A1BJP C15 N4  SING Y N 21 
A1BJP C12 N4  SING Y N 22 
A1BJP C12 N3  DOUB Y N 23 
A1BJP C11 N3  SING Y N 24 
A1BJP C3  H3  SING N N 25 
A1BJP C9  H8  SING N N 26 
A1BJP C9  H9  SING N N 27 
A1BJP C14 H11 SING N N 28 
A1BJP C11 H10 SING N N 29 
A1BJP C15 H12 SING N N 30 
A1BJP C16 H15 SING N N 31 
A1BJP C16 H14 SING N N 32 
A1BJP C2  H2  SING N N 33 
A1BJP C4  H4  SING N N 34 
A1BJP C5  H5  SING N N 35 
A1BJP C7  H1  SING N N 36 
A1BJP C8  H7  SING N N 37 
A1BJP C8  H6  SING N N 38 
A1BJP N4  H13 SING N N 39 
# 
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 
A1BJP SMILES           ACDLabs              14.52   "Fc1ccccc1C1CCN(C1)c1ncnc2[NH]ccc12"                                                                                                  
A1BJP InChI            InChI                1.06    "InChI=1S/C16H15FN4/c17-14-4-2-1-3-12(14)11-6-8-21(9-11)16-13-5-7-18-15(13)19-10-20-16/h1-5,7,10-11H,6,8-9H2,(H,18,19,20)/t11-/m0/s1" 
A1BJP InChIKey         InChI                1.06    PWUAMXZHVRMERA-NSHDSACASA-N                                                                                                           
A1BJP SMILES_CANONICAL CACTVS               3.385   "Fc1ccccc1[C@H]2CCN(C2)c3ncnc4[nH]ccc34"                                                                                              
A1BJP SMILES           CACTVS               3.385   "Fc1ccccc1[CH]2CCN(C2)c3ncnc4[nH]ccc34"                                                                                               
A1BJP SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(c(c1)[C@H]2CCN(C2)c3c4cc[nH]c4ncn3)F"                                                                                          
A1BJP SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(c(c1)C2CCN(C2)c3c4cc[nH]c4ncn3)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 
A1BJP "SYSTEMATIC NAME" ACDLabs              14.52   "4-[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine"       
A1BJP "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "4-[(3~{R})-3-(2-fluorophenyl)pyrrolidin-1-yl]-7~{H}-pyrrolo[2,3-d]pyrimidine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BJP "Create component" 2024-12-09 RCSB 
A1BJP "Initial release"  2025-08-20 RCSB 
# 
