data_A1BKD
# 
_chem_comp.id                                    A1BKD 
_chem_comp.name                                  "4-[(2,4,6-trifluorophenyl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H5 F3 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                        306.266 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BKD 
_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        7HPQ 
_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 
A1BKD N2  N1  N 0 1 Y N N N N N -48.194 -28.890 7.145  4.364  -1.339 0.014  N2  A1BKD 1  
A1BKD C3  C1  C 0 1 Y N N N N N -49.283 -28.743 6.304  4.611  -0.002 0.006  C3  A1BKD 2  
A1BKD C6  C2  C 0 1 Y N N N N N -46.372 -29.175 4.084  0.965  -0.302 0.001  C6  A1BKD 3  
A1BKD C9  C3  C 0 1 Y N N N N N -42.776 -29.266 0.979  -3.521 -0.069 -1.200 C9  A1BKD 4  
A1BKD C12 C4  C 0 1 Y N N N N N -45.034 -30.938 0.946  -2.221 0.412  1.201  C12 A1BKD 5  
A1BKD C1  C5  C 0 1 N N N N N N -49.724 -28.681 3.817  3.261  2.103  -0.012 C1  A1BKD 6  
A1BKD C10 C6  C 0 1 Y N N N N N -42.718 -30.540 0.386  -4.174 -0.290 0.000  C10 A1BKD 7  
A1BKD C11 C7  C 0 1 Y N N N N N -43.833 -31.392 0.359  -3.525 -0.050 1.200  C11 A1BKD 8  
A1BKD C13 C8  C 0 1 Y N N N N N -47.441 -29.016 4.994  2.366  -0.333 0.001  C13 A1BKD 9  
A1BKD C2  C9  C 0 1 Y N N N N N -48.881 -28.800 4.968  3.431  0.681  -0.002 C2  A1BKD 10 
A1BKD C4  C10 C 0 1 Y N N N N N -47.051 -29.068 6.366  3.014  -1.579 0.005  C4  A1BKD 11 
A1BKD C5  C11 C 0 1 Y N N N N N -44.838 -29.396 5.829  0.956  -2.609 0.010  C5  A1BKD 12 
A1BKD C7  C12 C 0 1 Y N N N N N -45.146 -29.666 1.542  -1.564 0.641  -0.003 C7  A1BKD 13 
A1BKD C8  C13 C 0 1 Y N N N N N -43.989 -28.854 1.555  -2.217 0.394  -1.205 C8  A1BKD 14 
A1BKD F1  F1  F 0 1 N N N N N N -44.041 -27.637 2.115  -1.579 0.604  -2.377 F1  A1BKD 15 
A1BKD F2  F2  F 0 1 N N N N N N -41.584 -30.940 -0.153 -5.447 -0.742 0.002  F2  A1BKD 16 
A1BKD F3  F3  F 0 1 N N N N N N -46.099 -31.739 0.922  -1.590 0.652  2.372  F3  A1BKD 17 
A1BKD N1  N2  N 0 1 N N N N N N -50.399 -28.587 2.878  3.127  3.231  -0.020 N1  A1BKD 18 
A1BKD N3  N3  N 0 1 Y N N N N N -45.761 -29.265 6.801  2.270  -2.684 0.010  N3  A1BKD 19 
A1BKD N4  N4  N 0 1 Y N N N N N -45.097 -29.369 4.473  0.307  -1.459 0.006  N4  A1BKD 20 
A1BKD S1  S1  S 0 1 N N N N N N -46.655 -29.122 2.299  0.096  1.231  -0.005 S1  A1BKD 21 
A1BKD H2  H1  H 0 1 N N N N N N -48.222 -28.872 8.144  5.047  -2.028 0.020  H2  A1BKD 22 
A1BKD H1  H2  H 0 1 N N N N N N -50.302 -28.604 6.635  5.591  0.451  0.006  H1  A1BKD 23 
A1BKD H4  H3  H 0 1 N N N N N N -41.910 -28.621 0.991  -4.028 -0.261 -2.134 H4  A1BKD 24 
A1BKD H5  H4  H 0 1 N N N N N N -43.774 -32.369 -0.098 -4.037 -0.223 2.135  H5  A1BKD 25 
A1BKD H3  H5  H 0 1 N N N N N N -43.811 -29.533 6.135  0.385  -3.526 0.013  H3  A1BKD 26 
# 
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 
A1BKD F2  C10 SING N N 1  
A1BKD C11 C10 DOUB Y N 2  
A1BKD C11 C12 SING Y N 3  
A1BKD C10 C9  SING Y N 4  
A1BKD F3  C12 SING N N 5  
A1BKD C12 C7  DOUB Y N 6  
A1BKD C9  C8  DOUB Y N 7  
A1BKD C7  C8  SING Y N 8  
A1BKD C7  S1  SING N N 9  
A1BKD C8  F1  SING N N 10 
A1BKD S1  C6  SING N N 11 
A1BKD N1  C1  TRIP N N 12 
A1BKD C1  C2  SING N N 13 
A1BKD C6  N4  DOUB Y N 14 
A1BKD C6  C13 SING Y N 15 
A1BKD N4  C5  SING Y N 16 
A1BKD C2  C13 SING Y N 17 
A1BKD C2  C3  DOUB Y N 18 
A1BKD C13 C4  DOUB Y N 19 
A1BKD C5  N3  DOUB Y N 20 
A1BKD C3  N2  SING Y N 21 
A1BKD C4  N3  SING Y N 22 
A1BKD C4  N2  SING Y N 23 
A1BKD N2  H2  SING N N 24 
A1BKD C3  H1  SING N N 25 
A1BKD C9  H4  SING N N 26 
A1BKD C11 H5  SING N N 27 
A1BKD C5  H3  SING N N 28 
# 
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 
A1BKD SMILES           ACDLabs              14.52   "Fc1cc(F)cc(F)c1Sc1ncnc2[NH]cc(C#N)c21"                                                                     
A1BKD InChI            InChI                1.06    "InChI=1S/C13H5F3N4S/c14-7-1-8(15)11(9(16)2-7)21-13-10-6(3-17)4-18-12(10)19-5-20-13/h1-2,4-5H,(H,18,19,20)" 
A1BKD InChIKey         InChI                1.06    TTYZGNACOPHKDR-UHFFFAOYSA-N                                                                                 
A1BKD SMILES_CANONICAL CACTVS               3.385   "Fc1cc(F)c(Sc2ncnc3[nH]cc(C#N)c23)c(F)c1"                                                                   
A1BKD SMILES           CACTVS               3.385   "Fc1cc(F)c(Sc2ncnc3[nH]cc(C#N)c23)c(F)c1"                                                                   
A1BKD SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c(cc(c(c1F)Sc2c3c(c[nH]c3ncn2)C#N)F)F"                                                                   
A1BKD SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c(cc(c(c1F)Sc2c3c(c[nH]c3ncn2)C#N)F)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 
A1BKD "SYSTEMATIC NAME" ACDLabs              14.52   "4-[(2,4,6-trifluorophenyl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile"        
A1BKD "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "4-[2,4,6-tris(fluoranyl)phenyl]sulfanyl-7~{H}-pyrrolo[2,3-d]pyrimidine-5-carbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BKD "Create component" 2024-12-09 RCSB 
A1BKD "Initial release"  2025-08-20 RCSB 
# 
