data_A1BJK
# 
_chem_comp.id                                    A1BJK 
_chem_comp.name                                  "phenyl(4-{[(9H-purin-6-yl)sulfanyl]methyl}phenyl)methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H14 N4 O 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                        346.406 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BJK 
_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        7HQD 
_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 
A1BJK N2  N1  N 0 1 Y N N N N N -46.430 -29.522 3.306  6.222  -0.496 -1.203 N2  A1BJK 1  
A1BJK C3  C1  C 0 1 Y N N N N N -54.790 -26.256 10.540 -4.765 1.424  -0.010 C3  A1BJK 2  
A1BJK C6  C2  C 0 1 Y N N N N N -56.848 -26.938 12.277 -7.417 0.874  -0.613 C6  A1BJK 3  
A1BJK C9  C3  C 0 1 Y N N N N N -52.950 -28.830 9.433  -2.467 -0.075 -0.603 C9  A1BJK 4  
A1BJK C12 C4  C 0 1 N N N N N N -50.180 -30.247 7.238  1.182  -1.032 -0.670 C12 A1BJK 5  
A1BJK C14 C5  C 0 1 Y N N N N N -47.766 -29.369 3.418  5.178  -1.132 -1.691 C14 A1BJK 6  
A1BJK C17 C6  C 0 1 Y N N N N N -44.332 -29.522 6.209  6.197  1.823  1.450  C17 A1BJK 7  
A1BJK C19 C7  C 0 1 Y N N N N N -53.818 -29.103 7.228  -2.110 -1.872 0.972  C19 A1BJK 8  
A1BJK C1  C8  C 0 1 N N N N N N -55.333 -28.184 9.029  -4.403 -0.933 0.710  C1  A1BJK 9  
A1BJK C10 C9  C 0 1 Y N N N N N -51.720 -29.324 9.009  -1.127 -0.103 -0.928 C10 A1BJK 10 
A1BJK C11 C10 C 0 1 Y N N N N N -51.503 -29.722 7.693  -0.281 -1.007 -0.309 C11 A1BJK 11 
A1BJK C13 C11 C 0 1 Y N N N N N -47.894 -29.170 5.741  3.722  -0.123 -0.210 C13 A1BJK 12 
A1BJK C15 C12 C 0 1 Y N N N N N -45.813 -29.493 4.525  6.085  0.360  -0.195 C15 A1BJK 13 
A1BJK C16 C13 C 0 1 Y N N N N N -46.481 -29.321 5.778  4.807  0.579  0.345  C16 A1BJK 14 
A1BJK C18 C14 C 0 1 Y N N N N N -52.581 -29.597 6.808  -0.772 -1.889 0.638  C18 A1BJK 15 
A1BJK C2  C15 C 0 1 Y N N N N N -55.589 -27.365 10.254 -5.275 0.139  0.186  C2  A1BJK 16 
A1BJK C4  C16 C 0 1 Y N N N N N -55.030 -25.502 11.681 -5.584 2.420  -0.500 C4  A1BJK 17 
A1BJK C5  C17 C 0 1 Y N N N N N -56.055 -25.831 12.558 -6.907 2.146  -0.800 C5  A1BJK 18 
A1BJK C7  C18 C 0 1 Y N N N N N -56.612 -27.700 11.134 -6.612 -0.129 -0.114 C7  A1BJK 19 
A1BJK C8  C19 C 0 1 Y N N N N N -54.020 -28.710 8.547  -2.969 -0.958 0.357  C8  A1BJK 20 
A1BJK N1  N2  N 0 1 Y N N N N N -48.522 -29.200 4.557  3.958  -0.959 -1.217 N1  A1BJK 21 
A1BJK N3  N3  N 0 1 Y N N N N N -45.529 -29.348 6.814  4.945  1.482  1.345  N3  A1BJK 22 
A1BJK N4  N4  N 0 1 Y N N N N N -44.457 -29.618 4.810  6.940  1.158  0.522  N4  A1BJK 23 
A1BJK O1  O1  O 0 1 N N N N N N -56.315 -28.473 8.360  -4.866 -1.794 1.432  O1  A1BJK 24 
A1BJK S1  S1  S 0 1 N N N N N N -48.838 -28.956 7.220  2.090  0.099  0.414  S1  A1BJK 25 
A1BJK H1  H1  H 0 1 N N N N N N -53.985 -25.985 9.873  -3.733 1.639  0.224  H1  A1BJK 26 
A1BJK H4  H2  H 0 1 N N N N N N -57.650 -27.209 12.947 -8.451 0.667  -0.850 H4  A1BJK 27 
A1BJK H6  H3  H 0 1 N N N N N N -53.078 -28.535 10.464 -3.126 0.631  -1.086 H6  A1BJK 28 
A1BJK H9  H4  H 0 1 N N N N N N -50.295 -30.645 6.219  1.570  -2.043 -0.546 H9  A1BJK 29 
A1BJK H8  H5  H 0 1 N N N N N N -49.875 -31.058 7.916  1.306  -0.719 -1.707 H8  A1BJK 30 
A1BJK H10 H6  H 0 1 N N N N N N -48.317 -29.381 2.489  5.325  -1.821 -2.510 H10 A1BJK 31 
A1BJK H11 H7  H 0 1 N N N N N N -43.391 -29.580 6.737  6.588  2.529  2.168  H11 A1BJK 32 
A1BJK H14 H8  H 0 1 N N N N N N -54.629 -29.025 6.519  -2.493 -2.563 1.708  H14 A1BJK 33 
A1BJK H7  H9  H 0 1 N N N N N N -50.911 -29.401 9.721  -0.737 0.582  -1.666 H7  A1BJK 34 
A1BJK H13 H10 H 0 1 N N N N N N -52.453 -29.890 5.776  -0.107 -2.595 1.112  H13 A1BJK 35 
A1BJK H2  H11 H 0 1 N N N N N N -54.408 -24.644 11.890 -5.193 3.416  -0.648 H2  A1BJK 36 
A1BJK H3  H12 H 0 1 N N N N N N -56.233 -25.238 13.443 -7.542 2.928  -1.192 H3  A1BJK 37 
A1BJK H5  H13 H 0 1 N N N N N N -57.231 -28.561 10.929 -7.013 -1.121 0.036  H5  A1BJK 38 
A1BJK H12 H15 H 0 1 N N N N N N -43.717 -29.750 4.151  7.898  1.234  0.392  H12 A1BJK 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 
A1BJK N2  C14 DOUB Y N 1  
A1BJK N2  C15 SING Y N 2  
A1BJK C14 N1  SING Y N 3  
A1BJK C15 N4  SING Y N 4  
A1BJK C15 C16 DOUB Y N 5  
A1BJK N1  C13 DOUB Y N 6  
A1BJK N4  C17 SING Y N 7  
A1BJK C13 C16 SING Y N 8  
A1BJK C13 S1  SING N N 9  
A1BJK C16 N3  SING Y N 10 
A1BJK C17 N3  DOUB Y N 11 
A1BJK C18 C19 DOUB Y N 12 
A1BJK C18 C11 SING Y N 13 
A1BJK S1  C12 SING N N 14 
A1BJK C19 C8  SING Y N 15 
A1BJK C12 C11 SING N N 16 
A1BJK C11 C10 DOUB Y N 17 
A1BJK O1  C1  DOUB N N 18 
A1BJK C8  C1  SING N N 19 
A1BJK C8  C9  DOUB Y N 20 
A1BJK C10 C9  SING Y N 21 
A1BJK C1  C2  SING N N 22 
A1BJK C2  C3  DOUB Y N 23 
A1BJK C2  C7  SING Y N 24 
A1BJK C3  C4  SING Y N 25 
A1BJK C7  C6  DOUB Y N 26 
A1BJK C4  C5  DOUB Y N 27 
A1BJK C6  C5  SING Y N 28 
A1BJK C3  H1  SING N N 29 
A1BJK C6  H4  SING N N 30 
A1BJK C9  H6  SING N N 31 
A1BJK C12 H9  SING N N 32 
A1BJK C12 H8  SING N N 33 
A1BJK C14 H10 SING N N 34 
A1BJK C17 H11 SING N N 35 
A1BJK C19 H14 SING N N 36 
A1BJK C10 H7  SING N N 37 
A1BJK C18 H13 SING N N 38 
A1BJK C4  H2  SING N N 39 
A1BJK C5  H3  SING N N 40 
A1BJK C7  H5  SING N N 41 
A1BJK N4  H12 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 
A1BJK SMILES           ACDLabs              14.52   "O=C(c1ccccc1)c1ccc(cc1)CSc1ncnc2[NH]cnc21"                                                                                           
A1BJK InChI            InChI                1.06    "InChI=1S/C19H14N4OS/c24-17(14-4-2-1-3-5-14)15-8-6-13(7-9-15)10-25-19-16-18(21-11-20-16)22-12-23-19/h1-9,11-12H,10H2,(H,20,21,22,23)" 
A1BJK InChIKey         InChI                1.06    CNEQQMVCKRNNAJ-UHFFFAOYSA-N                                                                                                           
A1BJK SMILES_CANONICAL CACTVS               3.385   "O=C(c1ccccc1)c2ccc(CSc3ncnc4[nH]cnc34)cc2"                                                                                           
A1BJK SMILES           CACTVS               3.385   "O=C(c1ccccc1)c2ccc(CSc3ncnc4[nH]cnc34)cc2"                                                                                           
A1BJK SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)C(=O)c2ccc(cc2)CSc3c4c([nH]cn4)ncn3"                                                                                       
A1BJK SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)C(=O)c2ccc(cc2)CSc3c4c([nH]cn4)ncn3"                                                                                       
# 
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 
A1BJK "SYSTEMATIC NAME" ACDLabs              14.52   "phenyl(4-{[(9H-purin-6-yl)sulfanyl]methyl}phenyl)methanone" 
A1BJK "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "phenyl-[4-(9~{H}-purin-6-ylsulfanylmethyl)phenyl]methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BJK "Create component" 2024-12-09 RCSB 
A1BJK "Initial release"  2025-08-20 RCSB 
# 
