data_A1L5T
# 
_chem_comp.id                                    A1L5T 
_chem_comp.name                                  "(7~{S})-2-azanyl-7-(4-fluorophenyl)-6,7-dihydro-4~{H}-[1,3]thiazolo[4,5-b]pyridin-5-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H10 F N3 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-13 
_chem_comp.pdbx_modified_date                    2025-08-29 
_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                        263.291 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L5T 
_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        9KFU 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L5T C4  C1  C 0 1 N N S N N N 1.311  15.844 34.621 0.042  0.427  1.371  C4  A1L5T 1  
A1L5T C5  C2  C 0 1 Y N N N N N 1.241  14.427 35.051 -1.233 -0.030 0.710  C5  A1L5T 2  
A1L5T C6  C3  C 0 1 Y N N N N N 2.068  13.392 34.559 -1.506 0.339  -0.594 C6  A1L5T 3  
A1L5T C11 C4  C 0 1 Y N N N N N 2.545  16.320 33.983 1.229  -0.070 0.583  C11 A1L5T 4  
A1L5T C7  C5  C 0 1 Y N N N N N 1.973  12.092 35.064 -2.675 -0.079 -1.201 C7  A1L5T 5  
A1L5T C8  C6  C 0 1 Y N N N N N 0.374  14.143 36.094 -2.127 -0.822 1.407  C8  A1L5T 6  
A1L5T C9  C7  C 0 1 Y N N N N N 0.277  12.835 36.592 -3.296 -1.242 0.802  C9  A1L5T 7  
A1L5T C10 C8  C 0 1 Y N N N N N 1.069  11.818 36.080 -3.573 -0.868 -0.502 C10 A1L5T 8  
A1L5T N1  N1  N 0 1 Y N N N N N 4.146  18.041 33.111 2.826  -0.001 -0.981 N1  A1L5T 9  
A1L5T N2  N2  N 0 1 N N N N N N 1.768  18.417 33.371 1.302  1.909  -0.780 N2  A1L5T 10 
A1L5T C3  C9  C 0 1 N N N N N N 0.095  16.583 34.113 0.089  1.958  1.400  C3  A1L5T 11 
A1L5T O   O1  O 0 1 N N N N N N -0.449 18.796 33.478 -0.138 3.518  -0.334 O   A1L5T 12 
A1L5T C2  C10 C 0 1 N N N N N N 0.490  17.987 33.637 0.415  2.505  0.039  C2  A1L5T 13 
A1L5T C1  C11 C 0 1 Y N N N N N 2.864  17.667 33.484 1.807  0.632  -0.418 C1  A1L5T 14 
A1L5T S   S1  S 0 1 Y N N N N N 4.042  15.458 34.014 2.083  -1.591 0.770  S   A1L5T 15 
A1L5T C   C12 C 0 1 Y N N N N N 4.872  16.882 33.325 3.136  -1.169 -0.510 C   A1L5T 16 
A1L5T N   N3  N 0 1 N N N N N N 6.166  16.737 33.028 4.172  -1.962 -0.978 N   A1L5T 17 
A1L5T F   F1  F 0 1 N N N N N N 0.980  10.580 36.572 -4.716 -1.277 -1.095 F   A1L5T 18 
A1L5T H1  H1  H 0 1 N N N N N N 1.415  16.327 35.604 0.088  0.038  2.388  H1  A1L5T 19 
A1L5T H2  H2  H 0 1 N N N N N N 2.785  13.609 33.781 -0.805 0.955  -1.138 H2  A1L5T 20 
A1L5T H3  H3  H 0 1 N N N N N N 2.599  11.307 34.666 -2.888 0.210  -2.219 H3  A1L5T 21 
A1L5T H4  H4  H 0 1 N N N N N N -0.228 14.930 36.524 -1.911 -1.113 2.424  H4  A1L5T 22 
A1L5T H5  H5  H 0 1 N N N N N N -0.424 12.617 37.384 -3.994 -1.861 1.346  H5  A1L5T 23 
A1L5T H6  H6  H 0 1 N N N N N N 1.884  19.364 33.070 1.589  2.342  -1.599 H6  A1L5T 24 
A1L5T H7  H7  H 0 1 N N N N N N -0.643 16.668 34.924 -0.881 2.341  1.718  H7  A1L5T 25 
A1L5T H8  H8  H 0 1 N N N N N N -0.345 16.025 33.273 0.852  2.280  2.109  H8  A1L5T 26 
A1L5T H9  H9  H 0 1 N N N N N N 6.515  17.587 32.634 4.727  -1.652 -1.710 H9  A1L5T 27 
A1L5T H10 H10 H 0 1 N N N N N N 6.677  16.521 33.860 4.341  -2.827 -0.573 H10 A1L5T 28 
# 
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 
A1L5T N   C   SING N N 1  
A1L5T N1  C   DOUB Y N 2  
A1L5T N1  C1  SING Y N 3  
A1L5T C   S   SING Y N 4  
A1L5T N2  C1  SING N N 5  
A1L5T N2  C2  SING N N 6  
A1L5T O   C2  DOUB N N 7  
A1L5T C1  C11 DOUB Y N 8  
A1L5T C2  C3  SING N N 9  
A1L5T C11 S   SING Y N 10 
A1L5T C11 C4  SING N N 11 
A1L5T C3  C4  SING N N 12 
A1L5T C6  C5  DOUB Y N 13 
A1L5T C6  C7  SING Y N 14 
A1L5T C4  C5  SING N N 15 
A1L5T C5  C8  SING Y N 16 
A1L5T C7  C10 DOUB Y N 17 
A1L5T C10 F   SING N N 18 
A1L5T C10 C9  SING Y N 19 
A1L5T C8  C9  DOUB Y N 20 
A1L5T C4  H1  SING N N 21 
A1L5T C6  H2  SING N N 22 
A1L5T C7  H3  SING N N 23 
A1L5T C8  H4  SING N N 24 
A1L5T C9  H5  SING N N 25 
A1L5T N2  H6  SING N N 26 
A1L5T C3  H7  SING N N 27 
A1L5T C3  H8  SING N N 28 
A1L5T N   H9  SING N N 29 
A1L5T N   H10 SING N N 30 
# 
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 
A1L5T InChI            InChI                1.06  "InChI=1S/C12H10FN3OS/c13-7-3-1-6(2-4-7)8-5-9(17)15-11-10(8)18-12(14)16-11/h1-4,8H,5H2,(H2,14,16)(H,15,17)/t8-/m0/s1" 
A1L5T InChIKey         InChI                1.06  OFXLNTLGSXLVSA-QMMMGPOBSA-N                                                                                           
A1L5T SMILES_CANONICAL CACTVS               3.385 "Nc1sc2[C@@H](CC(=O)Nc2n1)c3ccc(F)cc3"                                                                                
A1L5T SMILES           CACTVS               3.385 "Nc1sc2[CH](CC(=O)Nc2n1)c3ccc(F)cc3"                                                                                  
A1L5T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1[C@@H]2CC(=O)Nc3c2sc(n3)N)F"                                                                                
A1L5T SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C2CC(=O)Nc3c2sc(n3)N)F"                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1L5T 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(7~{S})-2-azanyl-7-(4-fluorophenyl)-6,7-dihydro-4~{H}-[1,3]thiazolo[4,5-b]pyridin-5-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L5T "Create component" 2024-11-13 PDBJ 
A1L5T "Initial release"  2025-09-03 RCSB 
# 
