data_A1BKF
# 
_chem_comp.id                                    A1BKF 
_chem_comp.name                                  "6-{[(3-ethylphenyl)methyl]sulfanyl}-9H-purine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H14 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                        270.353 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BKF 
_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        7HQ7 
_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 
A1BKF N2  N1  N 0 1 Y N N N N N -46.669 -29.269 3.518  4.283  -1.162 0.902  N2  A1BKF 1  
A1BKF C3  C1  C 0 1 Y N N N N N -53.051 -27.676 9.363  -4.335 0.104  0.387  C3  A1BKF 2  
A1BKF C6  C2  C 0 1 Y N N N N N -52.631 -29.134 6.992  -2.720 -1.277 -1.382 C6  A1BKF 3  
A1BKF C9  C3  C 0 1 Y N N N N N -47.904 -29.151 6.120  1.854  -0.274 0.075  C9  A1BKF 4  
A1BKF C12 C4  C 0 1 Y N N N N N -46.485 -29.338 6.025  3.004  0.491  -0.188 C12 A1BKF 5  
A1BKF C14 C5  C 0 1 Y N N N N N -51.918 -28.479 9.164  -3.009 -0.132 0.701  C14 A1BKF 6  
A1BKF C1  C6  C 0 1 N N N N N N -54.134 -25.618 10.459 -5.142 2.354  1.046  C1  A1BKF 7  
A1BKF C10 C7  C 0 1 Y N N N N N -47.976 -29.096 3.782  3.180  -1.844 1.127  C10 A1BKF 8  
A1BKF C11 C8  C 0 1 Y N N N N N -45.985 -29.386 4.691  4.243  -0.001 0.255  C11 A1BKF 9  
A1BKF C13 C9  C 0 1 Y N N N N N -44.322 -29.636 6.133  4.517  1.930  -0.773 C13 A1BKF 10 
A1BKF C2  C10 C 0 1 N N N N N N -53.298 -26.885 10.635 -5.215 0.856  1.351  C2  A1BKF 11 
A1BKF C4  C11 C 0 1 Y N N N N N -53.987 -27.624 8.331  -4.851 -0.346 -0.814 C4  A1BKF 12 
A1BKF C5  C12 C 0 1 Y N N N N N -53.771 -28.346 7.161  -4.044 -1.036 -1.698 C5  A1BKF 13 
A1BKF C7  C13 C 0 1 Y N N N N N -51.667 -29.232 8.002  -2.202 -0.822 -0.184 C7  A1BKF 14 
A1BKF C8  C14 C 0 1 N N N N N N -50.414 -30.068 7.842  -0.758 -1.085 0.161  C8  A1BKF 15 
A1BKF N1  N2  N 0 1 Y N N N N N -48.625 -29.032 4.997  1.993  -1.423 0.730  N1  A1BKF 16 
A1BKF N3  N3  N 0 1 Y N N N N N -45.412 -29.506 6.917  3.242  1.672  -0.807 N3  A1BKF 17 
A1BKF N4  N4  N 0 1 Y N N N N N -44.587 -29.574 4.732  5.178  0.927  -0.128 N4  A1BKF 18 
A1BKF S1  S1  S 0 1 N N N N N N -48.772 -29.072 7.706  0.265  0.278  -0.450 S1  A1BKF 19 
A1BKF H8  H1  H 0 1 N N N N N N -52.491 -29.676 6.068  -2.089 -1.816 -2.073 H8  A1BKF 20 
A1BKF H14 H2  H 0 1 N N N N N N -51.187 -28.522 9.958  -2.605 0.222  1.637  H14 A1BKF 21 
A1BKF H2  H3  H 0 1 N N N N N N -54.255 -25.120 11.432 -4.113 2.696  1.151  H2  A1BKF 22 
A1BKF H1  H4  H 0 1 N N N N N N -53.626 -24.938 9.760  -5.483 2.534  0.027  H1  A1BKF 23 
A1BKF H3  H5  H 0 1 N N N N N N -55.123 -25.884 10.058 -5.779 2.898  1.744  H3  A1BKF 24 
A1BKF H11 H6  H 0 1 N N N N N N -48.611 -28.992 2.915  3.248  -2.783 1.656  H11 A1BKF 25 
A1BKF H12 H7  H 0 1 N N N N N N -43.329 -29.776 6.533  4.983  2.809  -1.194 H12 A1BKF 26 
A1BKF H4  H8  H 0 1 N N N N N N -53.819 -27.541 11.348 -6.245 0.514  1.247  H4  A1BKF 27 
A1BKF H5  H9  H 0 1 N N N N N N -52.322 -26.594 11.050 -4.874 0.676  2.371  H5  A1BKF 28 
A1BKF H6  H10 H 0 1 N N N N N N -54.879 -27.024 8.439  -5.886 -0.158 -1.061 H6  A1BKF 29 
A1BKF H7  H11 H 0 1 N N N N N N -54.501 -28.296 6.367  -4.448 -1.391 -2.635 H7  A1BKF 30 
A1BKF H10 H12 H 0 1 N N N N N N -50.522 -30.671 6.928  -0.652 -1.163 1.243  H10 A1BKF 31 
A1BKF H9  H13 H 0 1 N N N N N N -50.336 -30.734 8.714  -0.438 -2.017 -0.304 H9  A1BKF 32 
A1BKF H13 H15 H 0 1 N N N N N N -43.943 -29.646 3.970  6.133  0.879  0.031  H13 A1BKF 33 
# 
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 
A1BKF N2  C10 DOUB Y N 1  
A1BKF N2  C11 SING Y N 2  
A1BKF C10 N1  SING Y N 3  
A1BKF C11 N4  SING Y N 4  
A1BKF C11 C12 DOUB Y N 5  
A1BKF N4  C13 SING Y N 6  
A1BKF N1  C9  DOUB Y N 7  
A1BKF C12 C9  SING Y N 8  
A1BKF C12 N3  SING Y N 9  
A1BKF C9  S1  SING N N 10 
A1BKF C13 N3  DOUB Y N 11 
A1BKF C6  C5  DOUB Y N 12 
A1BKF C6  C7  SING Y N 13 
A1BKF C5  C4  SING Y N 14 
A1BKF S1  C8  SING N N 15 
A1BKF C8  C7  SING N N 16 
A1BKF C7  C14 DOUB Y N 17 
A1BKF C4  C3  DOUB Y N 18 
A1BKF C14 C3  SING Y N 19 
A1BKF C3  C2  SING N N 20 
A1BKF C1  C2  SING N N 21 
A1BKF C6  H8  SING N N 22 
A1BKF C14 H14 SING N N 23 
A1BKF C1  H2  SING N N 24 
A1BKF C1  H1  SING N N 25 
A1BKF C1  H3  SING N N 26 
A1BKF C10 H11 SING N N 27 
A1BKF C13 H12 SING N N 28 
A1BKF C2  H4  SING N N 29 
A1BKF C2  H5  SING N N 30 
A1BKF C4  H6  SING N N 31 
A1BKF C5  H7  SING N N 32 
A1BKF C8  H10 SING N N 33 
A1BKF C8  H9  SING N N 34 
A1BKF N4  H13 SING N N 35 
# 
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 
A1BKF SMILES           ACDLabs              14.52   "CCc1cccc(c1)CSc1ncnc2[NH]cnc21"                                                                                   
A1BKF InChI            InChI                1.06    "InChI=1S/C14H14N4S/c1-2-10-4-3-5-11(6-10)7-19-14-12-13(16-8-15-12)17-9-18-14/h3-6,8-9H,2,7H2,1H3,(H,15,16,17,18)" 
A1BKF InChIKey         InChI                1.06    VWNYXAUKBQLTTB-UHFFFAOYSA-N                                                                                        
A1BKF SMILES_CANONICAL CACTVS               3.385   "CCc1cccc(CSc2ncnc3[nH]cnc23)c1"                                                                                   
A1BKF SMILES           CACTVS               3.385   "CCc1cccc(CSc2ncnc3[nH]cnc23)c1"                                                                                   
A1BKF SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCc1cccc(c1)CSc2c3c([nH]cn3)ncn2"                                                                                 
A1BKF SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCc1cccc(c1)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 
A1BKF "SYSTEMATIC NAME" ACDLabs              14.52   "6-{[(3-ethylphenyl)methyl]sulfanyl}-9H-purine"  
A1BKF "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "6-[(3-ethylphenyl)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 
A1BKF "Create component" 2024-12-09 RCSB 
A1BKF "Initial release"  2025-08-20 RCSB 
# 
