data_A1B3F
# 
_chem_comp.id                                    A1B3F 
_chem_comp.name                                  "1-(4-hydroxy-7,8-dihydro-1,6-naphthyridin-6(5H)-yl)-2-[2-(methylsulfanyl)phenyl]ethan-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H18 N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-21 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        314.402 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B3F 
_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        7I4Y 
_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 
A1B3F N1  N1  N 0 1 Y N N N N N 2.482 15.744 24.228 -4.825 -0.816 -0.860 N1  A1B3F 1  
A1B3F C4  C1  C 0 1 Y N N N N N 5.888 12.205 25.789 3.877  -2.564 0.883  C4  A1B3F 2  
A1B3F C5  C2  C 0 1 Y N N N N N 6.299 13.363 25.166 2.599  -2.038 0.946  C5  A1B3F 3  
A1B3F C6  C3  C 0 1 Y N N N N N 7.338 13.370 24.244 2.383  -0.709 0.642  C6  A1B3F 4  
A1B3F C7  C4  C 0 1 N N N N N N 7.818 14.716 23.742 0.991  -0.136 0.711  C7  A1B3F 5  
A1B3F C8  C5  C 0 1 N N N N N N 7.063 15.178 22.512 0.362  -0.178 -0.658 C8  A1B3F 6  
A1B3F C10 C6  C 0 1 N N N N N N 4.689 16.592 24.518 -2.736 -0.680 -2.084 C10 A1B3F 7  
A1B3F C13 C7  C 0 1 Y N N N N N 1.390 15.695 22.093 -5.215 0.054  1.280  C13 A1B3F 8  
A1B3F C15 C8  C 0 1 Y N N N N N 3.737 16.168 22.218 -3.078 0.305  0.220  C15 A1B3F 9  
A1B3F O   O1  O 0 1 N N N N N N 7.359 14.699 21.475 0.984  -0.628 -1.597 O   A1B3F 10 
A1B3F C3  C9  C 0 1 Y N N N N N 6.482 11.030 25.489 4.943  -1.760 0.523  C3  A1B3F 11 
A1B3F C2  C10 C 0 1 Y N N N N N 7.500 10.984 24.552 4.735  -0.428 0.224  C2  A1B3F 12 
A1B3F C1  C11 C 0 1 Y N N N N N 7.928 12.140 23.916 3.451  0.101  0.274  C1  A1B3F 13 
A1B3F S   S1  S 0 1 N N N N N N 9.171 11.946 22.676 3.181  1.800  -0.106 S   A1B3F 14 
A1B3F C   C12 C 0 1 N N N N N N 9.101 10.133 22.254 4.849  2.403  -0.490 C   A1B3F 15 
A1B3F N   N2  N 0 1 N N N N N N 6.088 16.101 22.590 -0.890 0.285  -0.839 N   A1B3F 16 
A1B3F C16 C13 C 0 1 N N N N N N 5.094 16.305 21.577 -1.669 0.837  0.275  C16 A1B3F 17 
A1B3F C11 C14 C 0 1 Y N N N N N 3.623 16.063 23.611 -3.569 -0.382 -0.864 C11 A1B3F 18 
A1B3F C9  C15 C 0 1 N N N N N N 6.017 16.837 23.840 -1.534 0.259  -2.163 C9  A1B3F 19 
A1B3F C14 C16 C 0 1 Y N N N N N 2.574 16.040 21.478 -3.908 0.530  1.320  C14 A1B3F 20 
A1B3F O1  O2  O 0 1 N N N N N N 2.631 16.400 20.192 -3.450 1.201  2.407  O1  A1B3F 21 
A1B3F C12 C17 C 0 1 Y N N N N N 1.403 15.567 23.468 -5.640 -0.622 0.155  C12 A1B3F 22 
A1B3F H5  H1  H 0 1 N N N N N N 5.091 12.237 26.517 4.043  -3.605 1.120  H5  A1B3F 23 
A1B3F H6  H2  H 0 1 N N N N N N 5.799 14.291 25.401 1.770  -2.668 1.232  H6  A1B3F 24 
A1B3F H7  H3  H 0 1 N N N N N N 7.681 15.460 24.541 0.390  -0.724 1.405  H7  A1B3F 25 
A1B3F H8  H4  H 0 1 N N N N N N 8.886 14.639 23.492 1.039  0.897  1.057  H8  A1B3F 26 
A1B3F H12 H5  H 0 1 N N N N N N 4.845 15.864 25.328 -2.384 -1.710 -2.035 H12 A1B3F 27 
A1B3F H11 H6  H 0 1 N N N N N N 4.338 17.544 24.943 -3.349 -0.553 -2.976 H11 A1B3F 28 
A1B3F H14 H7  H 0 1 N N N N N N 0.488 15.531 21.522 -5.883 0.209  2.114  H14 A1B3F 29 
A1B3F H4  H8  H 0 1 N N N N N N 6.162 10.124 25.981 5.939  -2.175 0.476  H4  A1B3F 30 
A1B3F H3  H9  H 0 1 N N N N N N 7.965 10.039 24.314 5.568  0.199  -0.057 H3  A1B3F 31 
A1B3F H1  H10 H 0 1 N N N N N N 9.848 9.907  21.479 4.803  3.461  -0.744 H1  A1B3F 32 
A1B3F H   H11 H 0 1 N N N N N N 9.316 9.539  23.154 5.493  2.265  0.378  H   A1B3F 33 
A1B3F H2  H12 H 0 1 N N N N N N 8.098 9.882  21.880 5.252  1.843  -1.334 H2  A1B3F 34 
A1B3F H17 H13 H 0 1 N N N N N N 5.210 15.551 20.784 -1.689 1.924  0.202  H17 A1B3F 35 
A1B3F H16 H14 H 0 1 N N N N N N 5.203 17.311 21.145 -1.209 0.545  1.219  H16 A1B3F 36 
A1B3F H9  H15 H 0 1 N N N N N N 6.830 16.505 24.503 -0.828 -0.108 -2.909 H9  A1B3F 37 
A1B3F H10 H16 H 0 1 N N N N N N 6.127 17.912 23.635 -1.866 1.262  -2.431 H10 A1B3F 38 
A1B3F H15 H17 H 0 1 N N N N N N 3.530 16.598 19.958 -3.049 0.633  3.080  H15 A1B3F 39 
A1B3F H13 H18 H 0 1 N N N N N N 0.477 15.306 23.959 -6.652 -0.995 0.106  H13 A1B3F 40 
# 
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 
A1B3F C   S   SING N N 1  
A1B3F S   C1  SING N N 2  
A1B3F C1  C2  DOUB Y N 3  
A1B3F C2  C3  SING Y N 4  
A1B3F C3  C4  DOUB Y N 5  
A1B3F C4  C5  SING Y N 6  
A1B3F C5  C6  DOUB Y N 7  
A1B3F C1  C6  SING Y N 8  
A1B3F C6  C7  SING N N 9  
A1B3F C7  C8  SING N N 10 
A1B3F C8  O   DOUB N N 11 
A1B3F N   C8  SING N N 12 
A1B3F N   C9  SING N N 13 
A1B3F C9  C10 SING N N 14 
A1B3F C10 C11 SING N N 15 
A1B3F C11 N1  DOUB Y N 16 
A1B3F N1  C12 SING Y N 17 
A1B3F C12 C13 DOUB Y N 18 
A1B3F C13 C14 SING Y N 19 
A1B3F O1  C14 SING N N 20 
A1B3F C14 C15 DOUB Y N 21 
A1B3F C11 C15 SING Y N 22 
A1B3F C15 C16 SING N N 23 
A1B3F C16 N   SING N N 24 
A1B3F C4  H5  SING N N 25 
A1B3F C5  H6  SING N N 26 
A1B3F C7  H7  SING N N 27 
A1B3F C7  H8  SING N N 28 
A1B3F C10 H12 SING N N 29 
A1B3F C10 H11 SING N N 30 
A1B3F C13 H14 SING N N 31 
A1B3F C3  H4  SING N N 32 
A1B3F C2  H3  SING N N 33 
A1B3F C   H1  SING N N 34 
A1B3F C   H   SING N N 35 
A1B3F C   H2  SING N N 36 
A1B3F C16 H17 SING N N 37 
A1B3F C16 H16 SING N N 38 
A1B3F C9  H9  SING N N 39 
A1B3F C9  H10 SING N N 40 
A1B3F O1  H15 SING N N 41 
A1B3F C12 H13 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 
A1B3F SMILES           ACDLabs              14.52   "CSc1ccccc1CC(=O)N1CCc2nccc(O)c2C1"                                                                                      
A1B3F InChI            InChI                1.06    "InChI=1S/C17H18N2O2S/c1-22-16-5-3-2-4-12(16)10-17(21)19-9-7-14-13(11-19)15(20)6-8-18-14/h2-6,8H,7,9-11H2,1H3,(H,18,20)" 
A1B3F InChIKey         InChI                1.06    DYNBLKMWIHEGPC-UHFFFAOYSA-N                                                                                              
A1B3F SMILES_CANONICAL CACTVS               3.385   "CSc1ccccc1CC(=O)N2CCc3nccc(O)c3C2"                                                                                      
A1B3F SMILES           CACTVS               3.385   "CSc1ccccc1CC(=O)N2CCc3nccc(O)c3C2"                                                                                      
A1B3F SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1CC(=O)N2CCc3c(c(ccn3)O)C2"                                                                                    
A1B3F SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1CC(=O)N2CCc3c(c(ccn3)O)C2"                                                                                    
# 
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 
A1B3F "SYSTEMATIC NAME" ACDLabs              14.52   "1-(4-hydroxy-7,8-dihydro-1,6-naphthyridin-6(5H)-yl)-2-[2-(methylsulfanyl)phenyl]ethan-1-one" 
A1B3F "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-(2-methylsulfanylphenyl)-1-(4-oxidanyl-7,8-dihydro-5~{H}-1,6-naphthyridin-6-yl)ethanone"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B3F "Create component" 2025-03-21 RCSB 
A1B3F "Initial release"  2025-04-02 RCSB 
# 
