data_A1BJ2
# 
_chem_comp.id                                    A1BJ2 
_chem_comp.name                                  "6-{[(3-fluorophenyl)methyl]sulfanyl}-9H-purine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H9 F N4 S" 
_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                        260.290 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BJ2 
_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        7HPI 
_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 
A1BJ2 N2  N1  N 0 1 Y N N N N N -46.736 -29.428 3.400 4.025  -1.505 -0.352 N2  A1BJ2 1  
A1BJ2 C3  C1  C 0 1 Y N N N N N -50.677 -33.088 8.870 -4.335 -0.065 1.691  C3  A1BJ2 2  
A1BJ2 C6  C2  C 0 1 N N N N N N -50.540 -29.398 7.685 -1.017 -0.920 0.105  C6  A1BJ2 3  
A1BJ2 C9  C3  C 0 1 Y N N N N N -46.068 -29.436 4.584 4.042  -0.189 -0.159 C9  A1BJ2 4  
A1BJ2 C12 C4  C 0 1 Y N N N N N -50.434 -31.667 6.486 -3.192 -0.105 -0.828 C12 A1BJ2 5  
A1BJ2 C1  C5  C 0 1 Y N N N N N -50.439 -33.084 6.483 -4.507 0.297  -0.671 C1  A1BJ2 6  
A1BJ2 C10 C6  C 0 1 Y N N N N N -46.583 -29.199 5.894 2.826  0.488  0.031  C10 A1BJ2 7  
A1BJ2 C11 C7  C 0 1 Y N N N N N -44.429 -29.603 6.094 4.411  1.965  0.133  C11 A1BJ2 8  
A1BJ2 C2  C8  C 0 1 Y N N N N N -50.562 -33.810 7.685 -5.078 0.317  0.590  C2  A1BJ2 9  
A1BJ2 C4  C9  C 0 1 Y N N N N N -50.670 -31.683 8.870 -3.020 -0.461 1.533  C4  A1BJ2 10 
A1BJ2 C5  C10 C 0 1 Y N N N N N -50.550 -30.931 7.681 -2.449 -0.481 0.275  C5  A1BJ2 11 
A1BJ2 C7  C11 C 0 1 Y N N N N N -47.975 -28.916 5.945 1.637  -0.262 0.007  C7  A1BJ2 12 
A1BJ2 C8  C12 C 0 1 Y N N N N N -48.033 -29.151 3.607 2.888  -2.167 -0.366 C8  A1BJ2 13 
A1BJ2 F1  F1  F 0 1 N N N N N N -50.330 -33.739 5.358 -5.235 0.665  -1.749 F1  A1BJ2 14 
A1BJ2 N1  N2  N 0 1 Y N N N N N -48.680 -28.898 4.808 1.720  -1.574 -0.193 N1  A1BJ2 15 
A1BJ2 N3  N3  N 0 1 Y N N N N N -45.524 -29.315 6.807 3.122  1.799  0.203  N3  A1BJ2 16 
A1BJ2 N4  N4  N 0 1 Y N N N N N -44.705 -29.687 4.725 5.023  0.767  -0.089 N4  A1BJ2 17 
A1BJ2 S1  S1  S 0 1 N N N N N N -48.814 -28.592 7.522 0.074  0.518  0.237  S1  A1BJ2 18 
A1BJ2 H2  H1  H 0 1 N N N N N N -50.773 -33.618 9.806 -4.780 -0.050 2.674  H2  A1BJ2 19 
A1BJ2 H5  H2  H 0 1 N N N N N N -50.986 -29.058 8.631 -0.763 -1.641 0.881  H5  A1BJ2 20 
A1BJ2 H4  H3  H 0 1 N N N N N N -51.158 -29.052 6.843 -0.892 -1.381 -0.875 H4  A1BJ2 21 
A1BJ2 H9  H4  H 0 1 N N N N N N -50.339 -31.139 5.549 -2.747 -0.125 -1.812 H9  A1BJ2 22 
A1BJ2 H7  H5  H 0 1 N N N N N N -43.450 -29.753 6.524 4.921  2.911  0.236  H7  A1BJ2 23 
A1BJ2 H1  H6  H 0 1 N N N N N N -50.567 -34.890 7.687 -6.105 0.630  0.714  H1  A1BJ2 24 
A1BJ2 H3  H7  H 0 1 N N N N N N -50.759 -31.161 9.811 -2.438 -0.755 2.395  H3  A1BJ2 25 
A1BJ2 H6  H8  H 0 1 N N N N N N -48.654 -29.121 2.724 2.910  -3.234 -0.525 H6  A1BJ2 26 
A1BJ2 H8  H10 H 0 1 N N N N N N -44.053 -29.887 3.993 5.977  0.618  -0.181 H8  A1BJ2 27 
# 
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 
A1BJ2 N2  C8  DOUB Y N 1  
A1BJ2 N2  C9  SING Y N 2  
A1BJ2 C8  N1  SING Y N 3  
A1BJ2 C9  N4  SING Y N 4  
A1BJ2 C9  C10 DOUB Y N 5  
A1BJ2 N4  C11 SING Y N 6  
A1BJ2 N1  C7  DOUB Y N 7  
A1BJ2 F1  C1  SING N N 8  
A1BJ2 C10 C7  SING Y N 9  
A1BJ2 C10 N3  SING Y N 10 
A1BJ2 C7  S1  SING N N 11 
A1BJ2 C11 N3  DOUB Y N 12 
A1BJ2 C1  C12 DOUB Y N 13 
A1BJ2 C1  C2  SING Y N 14 
A1BJ2 C12 C5  SING Y N 15 
A1BJ2 S1  C6  SING N N 16 
A1BJ2 C5  C6  SING N N 17 
A1BJ2 C5  C4  DOUB Y N 18 
A1BJ2 C2  C3  DOUB Y N 19 
A1BJ2 C4  C3  SING Y N 20 
A1BJ2 C3  H2  SING N N 21 
A1BJ2 C6  H5  SING N N 22 
A1BJ2 C6  H4  SING N N 23 
A1BJ2 C12 H9  SING N N 24 
A1BJ2 C11 H7  SING N N 25 
A1BJ2 C2  H1  SING N N 26 
A1BJ2 C4  H3  SING N N 27 
A1BJ2 C8  H6  SING N N 28 
A1BJ2 N4  H8  SING N N 29 
# 
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 
A1BJ2 SMILES           ACDLabs              14.52   "Fc1cccc(c1)CSc1ncnc2[NH]cnc21"                                                                          
A1BJ2 InChI            InChI                1.06    "InChI=1S/C12H9FN4S/c13-9-3-1-2-8(4-9)5-18-12-10-11(15-6-14-10)16-7-17-12/h1-4,6-7H,5H2,(H,14,15,16,17)" 
A1BJ2 InChIKey         InChI                1.06    VBRFYTXQKPWMEZ-UHFFFAOYSA-N                                                                              
A1BJ2 SMILES_CANONICAL CACTVS               3.385   "Fc1cccc(CSc2ncnc3[nH]cnc23)c1"                                                                          
A1BJ2 SMILES           CACTVS               3.385   "Fc1cccc(CSc2ncnc3[nH]cnc23)c1"                                                                          
A1BJ2 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(cc(c1)F)CSc2c3c([nH]cn3)ncn2"                                                                      
A1BJ2 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(cc(c1)F)CSc2c3c([nH]cn3)ncn2"                                                                      
# 
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 
A1BJ2 "SYSTEMATIC NAME" ACDLabs              14.52   "6-{[(3-fluorophenyl)methyl]sulfanyl}-9H-purine"  
A1BJ2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "6-[(3-fluorophenyl)methylsulfanyl]-9~{H}-purine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BJ2 "Create component" 2024-12-09 RCSB 
A1BJ2 "Initial release"  2025-08-20 RCSB 
# 
