data_A1JFZ
# 
_chem_comp.id                                    A1JFZ 
_chem_comp.name                                  "(3,5-dimethylfuran-2-yl)-[(2~{S})-2-(methylaminomethyl)pyrrolidin-1-yl]methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H20 N2 O2" 
_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                        236.310 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JFZ 
_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        9RGA 
_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 
A1JFZ N3   N1  N 0 1 N N N N N N 8.836  -22.637 0.185  0.694  -0.469 0.356  N3   A1JFZ 1  
A1JFZ C4   C1  C 0 1 N N S N N N 7.519  -23.289 0.080  2.149  -0.402 0.555  C4   A1JFZ 2  
A1JFZ C5   C2  C 0 1 N N N N N N 6.581  -22.777 1.145  2.776  0.514  -0.499 C5   A1JFZ 3  
A1JFZ C7   C3  C 0 1 N N N N N N 4.294  -22.878 2.105  4.873  1.427  -1.294 C7   A1JFZ 4  
A1JFZ C8   C4  C 0 1 N N N N N N 7.875  -24.773 0.197  2.699  -1.835 0.398  C8   A1JFZ 5  
A1JFZ C10  C5  C 0 1 N N N N N N 9.841  -23.552 0.749  0.321  -1.865 0.061  C10  A1JFZ 6  
A1JFZ C13  C6  C 0 1 N N N N N N 9.953  -18.219 -0.009 -2.356 2.794  0.536  C13  A1JFZ 7  
A1JFZ C15  C7  C 0 1 Y N N N N N 12.586 -20.778 -0.148 -3.464 -0.566 -0.479 C15  A1JFZ 8  
A1JFZ C11  C8  C 0 1 Y N N N N N 10.385 -20.757 -0.193 -1.577 0.385  0.112  C11  A1JFZ 9  
A1JFZ C12  C9  C 0 1 Y N N N N N 10.791 -19.465 -0.083 -2.543 1.349  0.152  C12  A1JFZ 10 
A1JFZ C14  C10 C 0 1 Y N N N N N 12.201 -19.494 -0.054 -3.744 0.733  -0.233 C14  A1JFZ 11 
A1JFZ C16  C11 C 0 1 N N N N N N 13.904 -21.465 -0.168 -4.457 -1.610 -0.921 C16  A1JFZ 12 
A1JFZ C2   C12 C 0 1 N N N N N N 9.030  -21.370 -0.221 -0.159 0.571  0.437  C2   A1JFZ 13 
A1JFZ C9   C13 C 0 1 N N N N N N 9.006  -24.759 1.195  1.455  -2.718 0.681  C9   A1JFZ 14 
A1JFZ N6   N2  N 0 1 N N N N N N 5.270  -23.483 1.164  4.214  0.654  -0.232 N6   A1JFZ 15 
A1JFZ O1   O1  O 0 1 N N N N N N 8.095  -20.675 -0.604 0.247  1.666  0.781  O1   A1JFZ 16 
A1JFZ O17  O2  O 0 1 Y N N N N N 11.477 -21.586 -0.237 -2.157 -0.772 -0.270 O17  A1JFZ 17 
A1JFZ H4   H1  H 0 1 N N N N N N 7.085  -23.099 -0.913 2.370  -0.027 1.554  H4   A1JFZ 18 
A1JFZ H5A  H2  H 0 1 N N N N N N 7.062  -22.907 2.126  2.630  0.082  -1.489 H5A  A1JFZ 19 
A1JFZ H5B  H3  H 0 1 N N N N N N 6.399  -21.707 0.965  2.301  1.494  -0.456 H5B  A1JFZ 20 
A1JFZ H7C  H4  H 0 1 N N N N N N 3.351  -23.444 2.071  5.936  1.515  -1.072 H7C  A1JFZ 21 
A1JFZ H7B  H5  H 0 1 N N N N N N 4.702  -22.908 3.126  4.742  0.917  -2.249 H7B  A1JFZ 22 
A1JFZ H7A  H6  H 0 1 N N N N N N 4.105  -21.834 1.816  4.429  2.421  -1.349 H7A  A1JFZ 23 
A1JFZ H8B  H7  H 0 1 N N N N N N 7.022  -25.358 0.571  3.066  -1.999 -0.615 H8B  A1JFZ 24 
A1JFZ H8A  H8  H 0 1 N N N N N N 8.203  -25.181 -0.770 3.484  -2.029 1.130  H8A  A1JFZ 25 
A1JFZ H10A H9  H 0 0 N N N N N N 10.580 -23.843 -0.012 -0.635 -2.109 0.525  H10A A1JFZ 26 
A1JFZ H10B H10 H 0 0 N N N N N N 10.357 -23.092 1.604  0.272  -2.024 -1.016 H10B A1JFZ 27 
A1JFZ H13C H11 H 0 0 N N N N N N 9.724  -17.993 1.043  -2.117 3.378  -0.353 H13C A1JFZ 28 
A1JFZ H13B H12 H 0 0 N N N N N N 10.506 -17.378 -0.453 -3.275 3.173  0.983  H13B A1JFZ 29 
A1JFZ H13A H13 H 0 0 N N N N N N 9.016  -18.374 -0.563 -1.541 2.876  1.255  H13A A1JFZ 30 
A1JFZ H14  H14 H 0 1 N N N N N N 12.854 -18.638 0.029  -4.710 1.207  -0.317 H14  A1JFZ 31 
A1JFZ H16C H15 H 0 0 N N N N N N 13.751 -22.551 -0.255 -4.499 -1.633 -2.010 H16C A1JFZ 32 
A1JFZ H16B H16 H 0 0 N N N N N N 14.491 -21.108 -1.027 -4.148 -2.587 -0.549 H16B A1JFZ 33 
A1JFZ H16A H17 H 0 0 N N N N N N 14.446 -21.245 0.763  -5.442 -1.365 -0.525 H16A A1JFZ 34 
A1JFZ H9B  H18 H 0 1 N N N N N N 8.629  -24.622 2.219  1.538  -3.682 0.179  H9B  A1JFZ 35 
A1JFZ H9A  H19 H 0 1 N N N N N N 9.593  -25.688 1.141  1.304  -2.849 1.752  H9A  A1JFZ 36 
A1JFZ H6   H20 H 0 1 N N N N N N 4.882  -23.457 0.243  4.375  1.071  0.672  H6   A1JFZ 37 
# 
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 
A1JFZ O1  C2   DOUB N N 1  
A1JFZ O17 C11  SING Y N 2  
A1JFZ O17 C15  SING Y N 3  
A1JFZ C2  C11  SING N N 4  
A1JFZ C2  N3   SING N N 5  
A1JFZ C11 C12  DOUB Y N 6  
A1JFZ C16 C15  SING N N 7  
A1JFZ C15 C14  DOUB Y N 8  
A1JFZ C12 C14  SING Y N 9  
A1JFZ C12 C13  SING N N 10 
A1JFZ C4  N3   SING N N 11 
A1JFZ C4  C8   SING N N 12 
A1JFZ C4  C5   SING N N 13 
A1JFZ N3  C10  SING N N 14 
A1JFZ C8  C9   SING N N 15 
A1JFZ C10 C9   SING N N 16 
A1JFZ C5  N6   SING N N 17 
A1JFZ N6  C7   SING N N 18 
A1JFZ C4  H4   SING N N 19 
A1JFZ C5  H5A  SING N N 20 
A1JFZ C5  H5B  SING N N 21 
A1JFZ C7  H7C  SING N N 22 
A1JFZ C7  H7B  SING N N 23 
A1JFZ C7  H7A  SING N N 24 
A1JFZ C8  H8B  SING N N 25 
A1JFZ C8  H8A  SING N N 26 
A1JFZ C10 H10A SING N N 27 
A1JFZ C10 H10B SING N N 28 
A1JFZ C13 H13C SING N N 29 
A1JFZ C13 H13B SING N N 30 
A1JFZ C13 H13A SING N N 31 
A1JFZ C14 H14  SING N N 32 
A1JFZ C16 H16C SING N N 33 
A1JFZ C16 H16B SING N N 34 
A1JFZ C16 H16A SING N N 35 
A1JFZ C9  H9B  SING N N 36 
A1JFZ C9  H9A  SING N N 37 
A1JFZ N6  H6   SING N N 38 
# 
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 
A1JFZ InChI            InChI                1.06  "InChI=1S/C13H20N2O2/c1-9-7-10(2)17-12(9)13(16)15-6-4-5-11(15)8-14-3/h7,11,14H,4-6,8H2,1-3H3/t11-/m0/s1" 
A1JFZ InChIKey         InChI                1.06  JLLBQEBBDUVKRO-NSHDSACASA-N                                                                              
A1JFZ SMILES_CANONICAL CACTVS               3.385 "CNC[C@@H]1CCCN1C(=O)c2oc(C)cc2C"                                                                        
A1JFZ SMILES           CACTVS               3.385 "CNC[CH]1CCCN1C(=O)c2oc(C)cc2C"                                                                          
A1JFZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(oc1C(=O)N2CCC[C@H]2CNC)C"                                                                         
A1JFZ SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(oc1C(=O)N2CCCC2CNC)C"                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1JFZ 
_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        "(3,5-dimethylfuran-2-yl)-[(2~{S})-2-(methylaminomethyl)pyrrolidin-1-yl]methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JFZ "Create component" 2025-06-06 PDBE 
A1JFZ "Initial release"  2025-10-29 RCSB 
# 
