data_A1A6F
# 
_chem_comp.id                                    A1A6F 
_chem_comp.name                                  "(8R)-3-(1,3-benzothiazol-2-yl)pyrazolo[1,5-a]pyrimidine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H8 N4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-12 
_chem_comp.pdbx_modified_date                    2025-09-12 
_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                        252.294 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A6F 
_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        9DKP 
_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 
A1A6F C01 C1  C 0 1 Y N N N N N 5.187  -1.070 22.373 3.494  1.933  -0.005 C01 A1A6F 1  
A1A6F C02 C2  C 0 1 Y N N N N N 5.298  -1.099 20.944 4.654  1.146  -0.002 C02 A1A6F 2  
A1A6F C03 C3  C 0 1 Y N N N N N 4.278  -0.584 20.180 4.541  -0.206 0.002  C03 A1A6F 3  
A1A6F C04 C4  C 0 1 Y N N N N N 3.115  -0.048 22.241 2.189  0.034  -0.006 C04 A1A6F 4  
A1A6F C05 C5  C 0 1 Y N N N N N 1.256  0.883  21.388 1.559  -2.134 0.005  C05 A1A6F 5  
A1A6F C06 C6  C 0 1 Y N N N N N 1.885  0.551  22.621 1.072  -0.818 -0.006 C06 A1A6F 6  
A1A6F C07 C7  C 0 1 Y N N N N N 1.342  0.795  23.960 -0.342 -0.407 -0.004 C07 A1A6F 7  
A1A6F C08 C8  C 0 1 Y N N N N N 0.009  1.279  25.781 -2.584 -0.691 -0.001 C08 A1A6F 8  
A1A6F C09 C9  C 0 1 Y N N N N N 1.188  1.039  26.516 -2.578 0.709  0.003  C09 A1A6F 9  
A1A6F C10 C10 C 0 1 Y N N N N N -1.168 1.634  26.482 -3.829 -1.356 -0.004 C10 A1A6F 10 
A1A6F C11 C11 C 0 1 Y N N N N N 1.203  1.147  27.912 -3.776 1.418  0.004  C11 A1A6F 11 
A1A6F C12 C12 C 0 1 Y N N N N N -1.147 1.740  27.878 -4.999 -0.640 -0.004 C12 A1A6F 12 
A1A6F C13 C13 C 0 1 Y N N N N N 0.038  1.497  28.596 -4.979 0.747  -0.000 C13 A1A6F 13 
A1A6F N01 N1  N 0 1 Y N N N N N 4.139  -0.564 23.000 2.310  1.364  -0.005 N01 A1A6F 14 
A1A6F N02 N2  N 0 1 Y N N N N N 3.148  -0.039 20.811 3.298  -0.768 0.003  N02 A1A6F 15 
A1A6F N03 N3  N 0 1 Y N N N N N 2.002  0.533  20.292 2.868  -2.100 0.006  N03 A1A6F 16 
A1A6F N04 N4  N 0 1 Y N N N N N 0.132  1.134  24.348 -1.347 -1.220 -0.004 N04 A1A6F 17 
A1A6F S01 S1  S 0 1 Y N N N N N 2.481  0.622  25.391 -0.904 1.259  0.007  S01 A1A6F 18 
A1A6F H01 H1  H 0 1 N N N N N N 5.994  -1.479 22.963 3.575  3.010  -0.004 H01 A1A6F 19 
A1A6F H02 H2  H 0 1 N N N N N N 6.173  -1.521 20.473 5.628  1.612  -0.003 H02 A1A6F 20 
A1A6F H03 H3  H 0 1 N N N N N N 4.345  -0.598 19.102 5.423  -0.828 0.004  H03 A1A6F 21 
A1A6F H04 H4  H 0 1 N N N N N N 0.290  1.362  21.322 0.953  -3.028 0.009  H04 A1A6F 22 
A1A6F H05 H5  H 0 1 N N N N N N -2.083 1.823  25.940 -3.861 -2.435 -0.008 H05 A1A6F 23 
A1A6F H06 H6  H 0 1 N N N N N N 2.115  0.960  28.459 -3.761 2.498  0.007  H06 A1A6F 24 
A1A6F H08 H7  H 0 1 N N N N N N -2.048 2.011  28.408 -5.945 -1.161 -0.006 H08 A1A6F 25 
A1A6F H07 H8  H 0 1 N N N N N N 0.046  1.581  29.673 -5.906 1.301  0.000  H07 A1A6F 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 
A1A6F C03 N02 SING Y N 1  
A1A6F C03 C02 DOUB Y N 2  
A1A6F N03 N02 SING Y N 3  
A1A6F N03 C05 DOUB Y N 4  
A1A6F N02 C04 SING Y N 5  
A1A6F C02 C01 SING Y N 6  
A1A6F C05 C06 SING Y N 7  
A1A6F C04 C06 DOUB Y N 8  
A1A6F C04 N01 SING Y N 9  
A1A6F C01 N01 DOUB Y N 10 
A1A6F C06 C07 SING N N 11 
A1A6F C07 N04 DOUB Y N 12 
A1A6F C07 S01 SING Y N 13 
A1A6F N04 C08 SING Y N 14 
A1A6F S01 C09 SING Y N 15 
A1A6F C08 C10 DOUB Y N 16 
A1A6F C08 C09 SING Y N 17 
A1A6F C10 C12 SING Y N 18 
A1A6F C09 C11 DOUB Y N 19 
A1A6F C12 C13 DOUB Y N 20 
A1A6F C11 C13 SING Y N 21 
A1A6F C01 H01 SING N N 22 
A1A6F C02 H02 SING N N 23 
A1A6F C03 H03 SING N N 24 
A1A6F C05 H04 SING N N 25 
A1A6F C10 H05 SING N N 26 
A1A6F C11 H06 SING N N 27 
A1A6F C12 H08 SING N N 28 
A1A6F C13 H07 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 
A1A6F SMILES           ACDLabs              14.52 "c1cccc2sc(nc12)c1cnn2cccnc21"                                                    
A1A6F InChI            InChI                1.06  "InChI=1S/C13H8N4S/c1-2-5-11-10(4-1)16-13(18-11)9-8-15-17-7-3-6-14-12(9)17/h1-8H" 
A1A6F InChIKey         InChI                1.06  SAZAMNXEWSKXHU-UHFFFAOYSA-N                                                       
A1A6F SMILES_CANONICAL CACTVS               3.385 s1c2ccccc2nc1c3cnn4cccnc34                                                        
A1A6F SMILES           CACTVS               3.385 s1c2ccccc2nc1c3cnn4cccnc34                                                        
A1A6F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)nc(s2)c3cnn4c3nccc4"                                                  
A1A6F SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)nc(s2)c3cnn4c3nccc4"                                                  
# 
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 
A1A6F "SYSTEMATIC NAME" ACDLabs              14.52 "(8R)-3-(1,3-benzothiazol-2-yl)pyrazolo[1,5-a]pyrimidine" 
A1A6F "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-pyrazolo[1,5-a]pyrimidin-3-yl-1,3-benzothiazole"       
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A6F "Create component" 2024-09-12 RCSB 
A1A6F "Initial release"  2025-09-17 RCSB 
# 
