data_A1BJ1
# 
_chem_comp.id                                    A1BJ1 
_chem_comp.name                                  "6-{[(3-chloro-4-fluorophenyl)methyl]sulfanyl}-9H-purine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H8 Cl 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                        294.735 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BJ1 
_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        7HQG 
_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 
A1BJ1 N2  N1  N  0 1 Y N N N N N -46.782 -29.361 3.573 4.775  -1.200 0.874  N2  A1BJ1 1  
A1BJ1 C3  C1  C  0 1 Y N N N N N -52.433 -29.950 6.851 -2.241 -1.171 -1.373 C3  A1BJ1 2  
A1BJ1 C6  C2  C  0 1 Y N N N N N -47.941 -29.225 6.199 2.357  -0.262 0.068  C6  A1BJ1 3  
A1BJ1 C9  C3  C  0 1 Y N N N N N -46.521 -29.311 6.062 3.520  0.484  -0.195 C9  A1BJ1 4  
A1BJ1 C12 C4  C  0 1 Y N N N N N -53.173 -28.015 8.687 -3.822 0.222  0.419  C12 A1BJ1 5  
A1BJ1 C1  C5  C  0 1 Y N N N N N -54.013 -28.334 7.627 -4.356 -0.213 -0.783 C1  A1BJ1 6  
A1BJ1 C10 C6  C  0 1 Y N N N N N -44.320 -29.447 6.144 5.055  1.901  -0.777 C10 A1BJ1 7  
A1BJ1 C11 C7  C  0 1 Y N N N N N -51.954 -28.678 8.816 -2.497 -0.035 0.720  C11 A1BJ1 8  
A1BJ1 C2  C8  C  0 1 Y N N N N N -53.653 -29.308 6.697 -3.563 -0.910 -1.679 C2  A1BJ1 9  
A1BJ1 C4  C9  C  0 1 Y N N N N N -51.550 -29.672 7.914 -1.709 -0.736 -0.173 C4  A1BJ1 10 
A1BJ1 C5  C10 C  0 1 N N N N N N -50.205 -30.365 8.075 -0.269 -1.026 0.161  C5  A1BJ1 11 
A1BJ1 C7  C11 C  0 1 Y N N N N N -48.094 -29.277 3.853 3.661  -1.864 1.099  C7  A1BJ1 12 
A1BJ1 C8  C12 C  0 1 Y N N N N N -46.027 -29.378 4.712 4.752  -0.033 0.237  C8  A1BJ1 13 
A1BJ1 F1  F1  F  0 1 N N N N N N -55.193 -27.714 7.470 -5.650 0.037  -1.079 F1  A1BJ1 14 
A1BJ1 N1  N2  N  0 1 Y N N N N N -48.713 -29.211 5.101 2.480  -1.419 0.712  N1  A1BJ1 15 
A1BJ1 N3  N3  N  0 1 Y N N N N N -45.411 -29.360 6.940 3.775  1.666  -0.806 N3  A1BJ1 16 
A1BJ1 N4  N4  N  0 1 Y N N N N N -44.641 -29.458 4.775 5.701  0.882  -0.143 N4  A1BJ1 17 
A1BJ1 S1  S1  S  0 1 N N N N N N -48.714 -29.157 7.861 0.776  0.322  -0.444 S1  A1BJ1 18 
A1BJ1 CL1 CL1 CL 0 0 N N N N N N -53.610 -26.809 9.838 -4.817 1.091  1.546  CL1 A1BJ1 19 
A1BJ1 H2  H1  H  0 1 N N N N N N -52.147 -30.696 6.124 -1.623 -1.719 -2.070 H2  A1BJ1 20 
A1BJ1 H6  H2  H  0 1 N N N N N N -43.309 -29.502 6.521 5.534  2.775  -1.194 H6  A1BJ1 21 
A1BJ1 H8  H3  H  0 1 N N N N N N -51.301 -28.418 9.636 -2.080 0.305  1.657  H8  A1BJ1 22 
A1BJ1 H1  H4  H  0 1 N N N N N N -54.309 -29.557 5.876 -3.978 -1.250 -2.616 H1  A1BJ1 23 
A1BJ1 H4  H5  H  0 1 N N N N N N -50.126 -31.159 7.318 -0.157 -1.115 1.242  H4  A1BJ1 24 
A1BJ1 H3  H6  H  0 1 N N N N N N -50.156 -30.810 9.080 0.033  -1.960 -0.313 H3  A1BJ1 25 
A1BJ1 H5  H7  H  0 1 N N N N N N -48.756 -29.258 3.000 3.715  -2.809 1.619  H5  A1BJ1 26 
A1BJ1 H7  H9  H  0 1 N N N N N N -44.004 -29.512 4.006 6.656  0.815  0.010  H7  A1BJ1 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 
A1BJ1 N2  C7  DOUB Y N 1  
A1BJ1 N2  C8  SING Y N 2  
A1BJ1 C7  N1  SING Y N 3  
A1BJ1 C8  N4  SING Y N 4  
A1BJ1 C8  C9  DOUB Y N 5  
A1BJ1 N4  C10 SING Y N 6  
A1BJ1 N1  C6  DOUB Y N 7  
A1BJ1 C9  C6  SING Y N 8  
A1BJ1 C9  N3  SING Y N 9  
A1BJ1 C10 N3  DOUB Y N 10 
A1BJ1 C6  S1  SING N N 11 
A1BJ1 C2  C3  DOUB Y N 12 
A1BJ1 C2  C1  SING Y N 13 
A1BJ1 C3  C4  SING Y N 14 
A1BJ1 F1  C1  SING N N 15 
A1BJ1 C1  C12 DOUB Y N 16 
A1BJ1 S1  C5  SING N N 17 
A1BJ1 C4  C5  SING N N 18 
A1BJ1 C4  C11 DOUB Y N 19 
A1BJ1 C12 C11 SING Y N 20 
A1BJ1 C12 CL1 SING N N 21 
A1BJ1 C3  H2  SING N N 22 
A1BJ1 C10 H6  SING N N 23 
A1BJ1 C11 H8  SING N N 24 
A1BJ1 C2  H1  SING N N 25 
A1BJ1 C5  H4  SING N N 26 
A1BJ1 C5  H3  SING N N 27 
A1BJ1 C7  H5  SING N N 28 
A1BJ1 N4  H7  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 
A1BJ1 SMILES           ACDLabs              14.52   "Fc1ccc(cc1Cl)CSc1ncnc2[NH]cnc21"                                                                             
A1BJ1 InChI            InChI                1.06    "InChI=1S/C12H8ClFN4S/c13-8-3-7(1-2-9(8)14)4-19-12-10-11(16-5-15-10)17-6-18-12/h1-3,5-6H,4H2,(H,15,16,17,18)" 
A1BJ1 InChIKey         InChI                1.06    OMVYZAUYAZHFDJ-UHFFFAOYSA-N                                                                                   
A1BJ1 SMILES_CANONICAL CACTVS               3.385   "Fc1ccc(CSc2ncnc3[nH]cnc23)cc1Cl"                                                                             
A1BJ1 SMILES           CACTVS               3.385   "Fc1ccc(CSc2ncnc3[nH]cnc23)cc1Cl"                                                                             
A1BJ1 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(cc1CSc2c3c([nH]cn3)ncn2)Cl)F"                                                                         
A1BJ1 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(cc1CSc2c3c([nH]cn3)ncn2)Cl)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 
A1BJ1 "SYSTEMATIC NAME" ACDLabs              14.52   "6-{[(3-chloro-4-fluorophenyl)methyl]sulfanyl}-9H-purine"         
A1BJ1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "6-[(3-chloranyl-4-fluoranyl-phenyl)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 
A1BJ1 "Create component" 2024-12-09 RCSB 
A1BJ1 "Initial release"  2025-08-20 RCSB 
# 
