data_A1JF3
# 
_chem_comp.id                                    A1JF3 
_chem_comp.name                                  "~{N}-[(2~{S})-2-(6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl)propyl]-5-methyl-furan-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H20 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                     2025-06-06 
_chem_comp.pdbx_modified_date                    2025-10-24 
_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                        304.407 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JF3 
_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        9RGF 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1JF3 C4   C1  C 0 1 Y N N N N N 16.170 -32.144 36.662 -4.696 0.321  0.803  C4   A1JF3 1  
A1JF3 C5   C2  C 0 1 Y N N N N N 16.079 -31.674 35.399 -3.502 0.052  0.198  C5   A1JF3 2  
A1JF3 C6   C3  C 0 1 N N N N N N 16.280 -30.338 34.816 -2.714 -1.176 0.351  C6   A1JF3 3  
A1JF3 C10  C4  C 0 1 N N S N N N 17.410 -29.025 31.957 0.571  -2.389 -0.893 C10  A1JF3 4  
A1JF3 N12  N1  N 0 1 N N N N N N 17.402 -28.051 30.859 1.279  -1.204 -0.390 N12  A1JF3 5  
A1JF3 C13  C5  C 0 1 N N N N N N 16.356 -28.336 29.820 1.674  -1.383 1.014  C13  A1JF3 6  
A1JF3 C15  C6  C 0 1 Y N N N N N 17.046 -26.198 28.821 2.983  0.678  0.657  C15  A1JF3 7  
A1JF3 C17  C7  C 0 1 Y N N N N N 17.725 -23.834 28.766 4.635  2.079  -0.604 C17  A1JF3 8  
A1JF3 C20  C8  C 0 1 N N N N N N 17.358 -26.604 31.274 2.437  -0.885 -1.234 C20  A1JF3 9  
A1JF3 C1   C9  C 0 1 N N N N N N 15.030 -35.018 34.639 -4.132 3.380  -1.170 C1   A1JF3 10 
A1JF3 C11  C10 C 0 1 N N N N N N 18.664 -28.893 32.801 1.430  -3.633 -0.658 C11  A1JF3 11 
A1JF3 C14  C11 C 0 1 N N N N N N 16.622 -27.602 28.524 2.035  -0.017 1.612  C14  A1JF3 12 
A1JF3 C18  C12 C 0 1 Y N N N N N 17.775 -24.364 30.028 4.094  1.087  -1.305 C18  A1JF3 13 
A1JF3 C19  C13 C 0 1 Y N N N N N 17.381 -25.731 30.051 3.174  0.299  -0.622 C19  A1JF3 14 
A1JF3 C2   C14 C 0 1 Y N N N N N 15.487 -33.796 35.345 -4.128 2.048  -0.465 C2   A1JF3 15 
A1JF3 C3   C15 C 0 1 Y N N N N N 15.790 -33.504 36.620 -5.089 1.597  0.371  C3   A1JF3 16 
A1JF3 C9   C16 C 0 1 N N N N N N 16.136 -28.983 32.782 -0.760 -2.540 -0.153 C9   A1JF3 17 
A1JF3 N8   N2  N 0 1 N N N N N N 16.127 -30.250 33.497 -1.546 -1.314 -0.306 N8   A1JF3 18 
A1JF3 O21  O1  O 0 1 Y N N N N N 15.656 -32.681 34.562 -3.173 1.114  -0.567 O21  A1JF3 19 
A1JF3 O7   O2  O 0 1 N N N N N N 16.756 -29.427 35.486 -3.116 -2.069 1.073  O7   A1JF3 20 
A1JF3 S16  S1  S 0 1 Y N N N N N 17.212 -24.959 27.620 3.984  2.071  1.029  S16  A1JF3 21 
A1JF3 H4   H1  H 0 1 N N N N N N 16.475 -31.587 37.536 -5.235 -0.325 1.480  H4   A1JF3 22 
A1JF3 H10  H2  H 0 1 N N N N N N 17.449 -30.024 31.498 0.382  -2.273 -1.960 H10  A1JF3 23 
A1JF3 H13B H4  H 0 0 N N N N N N 15.376 -28.023 30.209 0.846  -1.818 1.574  H13B A1JF3 24 
A1JF3 H13A H5  H 0 0 N N N N N N 16.343 -29.417 29.618 2.538  -2.045 1.068  H13A A1JF3 25 
A1JF3 H17  H6  H 0 1 N N N N N N 17.985 -22.812 28.532 5.364  2.782  -0.980 H17  A1JF3 26 
A1JF3 H20B H7  H 0 0 N N N N N N 18.231 -26.376 31.903 3.104  -1.746 -1.281 H20B A1JF3 27 
A1JF3 H20A H8  H 0 0 N N N N N N 16.436 -26.414 31.843 2.099  -0.628 -2.238 H20A A1JF3 28 
A1JF3 H1B  H9  H 0 1 N N N N N N 14.904 -34.798 33.569 -3.639 4.124  -0.544 H1B  A1JF3 29 
A1JF3 H1A  H10 H 0 1 N N N N N N 15.778 -35.815 34.764 -3.599 3.291  -2.116 H1A  A1JF3 30 
A1JF3 H1C  H11 H 0 1 N N N N N N 14.069 -35.347 35.061 -5.160 3.688  -1.359 H1C  A1JF3 31 
A1JF3 H11A H12 H 0 0 N N N N N N 18.640 -29.635 33.613 1.618  -3.748 0.409  H11A A1JF3 32 
A1JF3 H11C H13 H 0 0 N N N N N N 19.549 -29.067 32.172 0.905  -4.512 -1.031 H11C A1JF3 33 
A1JF3 H11B H14 H 0 0 N N N N N N 18.712 -27.881 33.230 2.378  -3.525 -1.185 H11B A1JF3 34 
A1JF3 H14A H15 H 0 0 N N N N N N 15.705 -27.587 27.917 1.132  0.581  1.735  H14A A1JF3 35 
A1JF3 H14B H16 H 0 0 N N N N N N 17.421 -28.116 27.969 2.521  -0.155 2.578  H14B A1JF3 36 
A1JF3 H18  H17 H 0 1 N N N N N N 18.078 -23.809 30.904 4.352  0.905  -2.338 H18  A1JF3 37 
A1JF3 H3   H18 H 0 1 N N N N N N 15.751 -34.183 37.459 -5.990 2.121  0.655  H3   A1JF3 38 
A1JF3 H9B  H19 H 0 1 N N N N N N 16.156 -28.138 33.487 -1.313 -3.381 -0.570 H9B  A1JF3 39 
A1JF3 H9A  H20 H 0 1 N N N N N N 15.253 -28.897 32.131 -0.569 -2.719 0.905  H9A  A1JF3 40 
A1JF3 H8   H21 H 0 1 N N N N N N 16.000 -31.093 32.974 -1.226 -0.601 -0.882 H8   A1JF3 41 
# 
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 
A1JF3 S16 C17  SING Y N 1  
A1JF3 S16 C15  SING Y N 2  
A1JF3 C14 C15  SING N N 3  
A1JF3 C14 C13  SING N N 4  
A1JF3 C17 C18  DOUB Y N 5  
A1JF3 C15 C19  DOUB Y N 6  
A1JF3 C13 N12  SING N N 7  
A1JF3 C18 C19  SING Y N 8  
A1JF3 C19 C20  SING N N 9  
A1JF3 N12 C20  SING N N 10 
A1JF3 N12 C10  SING N N 11 
A1JF3 C10 C9   SING N N 12 
A1JF3 C10 C11  SING N N 13 
A1JF3 C9  N8   SING N N 14 
A1JF3 N8  C6   SING N N 15 
A1JF3 O21 C2   SING Y N 16 
A1JF3 O21 C5   SING Y N 17 
A1JF3 C1  C2   SING N N 18 
A1JF3 C6  C5   SING N N 19 
A1JF3 C6  O7   DOUB N N 20 
A1JF3 C2  C3   DOUB Y N 21 
A1JF3 C5  C4   DOUB Y N 22 
A1JF3 C3  C4   SING Y N 23 
A1JF3 C4  H4   SING N N 24 
A1JF3 C10 H10  SING N N 25 
A1JF3 C13 H13B SING N N 26 
A1JF3 C13 H13A SING N N 27 
A1JF3 C17 H17  SING N N 28 
A1JF3 C20 H20B SING N N 29 
A1JF3 C20 H20A SING N N 30 
A1JF3 C1  H1B  SING N N 31 
A1JF3 C1  H1A  SING N N 32 
A1JF3 C1  H1C  SING N N 33 
A1JF3 C11 H11A SING N N 34 
A1JF3 C11 H11C SING N N 35 
A1JF3 C11 H11B SING N N 36 
A1JF3 C14 H14A SING N N 37 
A1JF3 C14 H14B SING N N 38 
A1JF3 C18 H18  SING N N 39 
A1JF3 C3  H3   SING N N 40 
A1JF3 C9  H9B  SING N N 41 
A1JF3 C9  H9A  SING N N 42 
A1JF3 N8  H8   SING N N 43 
# 
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 
A1JF3 InChI            InChI                1.06  "InChI=1S/C16H20N2O2S/c1-11(9-17-16(19)14-4-3-12(2)20-14)18-7-5-15-13(10-18)6-8-21-15/h3-4,6,8,11H,5,7,9-10H2,1-2H3,(H,17,19)/t11-/m0/s1" 
A1JF3 InChIKey         InChI                1.06  XOVXAOJJTXHVTL-NSHDSACASA-N                                                                                                               
A1JF3 SMILES_CANONICAL CACTVS               3.385 "C[C@@H](CNC(=O)c1oc(C)cc1)N2CCc3sccc3C2"                                                                                                 
A1JF3 SMILES           CACTVS               3.385 "C[CH](CNC(=O)c1oc(C)cc1)N2CCc3sccc3C2"                                                                                                   
A1JF3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(o1)C(=O)NC[C@H](C)N2CCc3c(ccs3)C2"                                                                                                
A1JF3 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(o1)C(=O)NCC(C)N2CCc3c(ccs3)C2"                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1JF3 
_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        "~{N}-[(2~{S})-2-(6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl)propyl]-5-methyl-furan-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JF3 "Create component" 2025-06-06 PDBE 
A1JF3 "Initial release"  2025-10-29 RCSB 
# 
