data_A1IU1
# 
_chem_comp.id                                    A1IU1 
_chem_comp.name                                  "~{N}-(furan-2-ylmethyl)-2-methyl-furan-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H11 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-22 
_chem_comp.pdbx_modified_date                    2025-08-08 
_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                        205.210 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IU1 
_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        ? 
_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 
A1IU1 N1  N1  N 0 1 N N N N N N ? ? ? 0.389  0.239  -0.017 N1  A1IU1 1  
A1IU1 C4  C1  C 0 1 Y N N N N N ? ? ? -1.981 -1.659 -0.010 C4  A1IU1 2  
A1IU1 C5  C2  C 0 1 Y N N N N N ? ? ? -2.017 -0.190 -0.002 C5  A1IU1 3  
A1IU1 C6  C3  C 0 1 N N N N N N ? ? ? -0.866 0.730  -0.006 C6  A1IU1 4  
A1IU1 C7  C4  C 0 1 N N N N N N ? ? ? 1.534  1.153  -0.021 C7  A1IU1 5  
A1IU1 C8  C5  C 0 1 Y N N N N N ? ? ? 2.813  0.356  -0.033 C8  A1IU1 6  
A1IU1 C10 C6  C 0 1 Y N N N N N ? ? ? 4.613  -0.761 -0.683 C10 A1IU1 7  
A1IU1 C1  C7  C 0 1 N N N N N N ? ? ? -3.895 1.546  0.019  C1  A1IU1 8  
A1IU1 C2  C8  C 0 1 Y N N N N N ? ? ? -3.340 0.145  0.008  C2  A1IU1 9  
A1IU1 O1  O1  O 0 1 Y N N N N N ? ? ? -4.060 -0.981 0.007  O1  A1IU1 10 
A1IU1 C3  C9  C 0 1 Y N N N N N ? ? ? -3.261 -2.060 -0.009 C3  A1IU1 11 
A1IU1 O2  O2  O 0 1 N N N N N N ? ? ? -1.048 1.933  0.001  O2  A1IU1 12 
A1IU1 C9  C10 C 0 1 Y N N N N N ? ? ? 3.476  -0.049 -1.131 C9  A1IU1 13 
A1IU1 C11 C11 C 0 1 Y N N N N N ? ? ? 4.579  -0.743 0.661  C11 A1IU1 14 
A1IU1 O3  O3  O 0 1 Y N N N N N ? ? ? 3.487  -0.064 1.049  O3  A1IU1 15 
A1IU1 H1  H1  H 0 1 N N N N N N ? ? ? 0.534  -0.720 -0.019 H1  A1IU1 16 
A1IU1 H2  H2  H 0 1 N N N N N N ? ? ? -1.103 -2.288 -0.020 H2  A1IU1 17 
A1IU1 H3  H3  H 0 1 N N N N N N ? ? ? 1.491  1.786  -0.907 H3  A1IU1 18 
A1IU1 H4  H4  H 0 1 N N N N N N ? ? ? 1.503  1.777  0.873  H4  A1IU1 19 
A1IU1 H5  H5  H 0 1 N N N N N N ? ? ? 5.366  -1.226 -1.302 H5  A1IU1 20 
A1IU1 H6  H6  H 0 1 N N N N N N ? ? ? -4.036 1.889  -1.006 H6  A1IU1 21 
A1IU1 H7  H7  H 0 1 N N N N N N ? ? ? -4.852 1.554  0.540  H7  A1IU1 22 
A1IU1 H8  H8  H 0 1 N N N N N N ? ? ? -3.198 2.209  0.531  H8  A1IU1 23 
A1IU1 H9  H9  H 0 1 N N N N N N ? ? ? -3.596 -3.087 -0.013 H9  A1IU1 24 
A1IU1 H10 H10 H 0 1 N N N N N N ? ? ? 3.194  0.133  -2.158 H10 A1IU1 25 
A1IU1 H11 H11 H 0 1 N N N N N N ? ? ? 5.305  -1.199 1.317  H11 A1IU1 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 
A1IU1 C3  C4  DOUB Y N 1  
A1IU1 C3  O1  SING Y N 2  
A1IU1 C4  C5  SING Y N 3  
A1IU1 C10 C9  SING Y N 4  
A1IU1 C10 C11 DOUB Y N 5  
A1IU1 C9  C8  DOUB Y N 6  
A1IU1 O1  C2  SING Y N 7  
A1IU1 C5  C2  DOUB Y N 8  
A1IU1 C5  C6  SING N N 9  
A1IU1 C2  C1  SING N N 10 
A1IU1 C11 O3  SING Y N 11 
A1IU1 N1  C6  SING N N 12 
A1IU1 N1  C7  SING N N 13 
A1IU1 C8  C7  SING N N 14 
A1IU1 C8  O3  SING Y N 15 
A1IU1 C6  O2  DOUB N N 16 
A1IU1 N1  H1  SING N N 17 
A1IU1 C4  H2  SING N N 18 
A1IU1 C7  H3  SING N N 19 
A1IU1 C7  H4  SING N N 20 
A1IU1 C10 H5  SING N N 21 
A1IU1 C1  H6  SING N N 22 
A1IU1 C1  H7  SING N N 23 
A1IU1 C1  H8  SING N N 24 
A1IU1 C3  H9  SING N N 25 
A1IU1 C9  H10 SING N N 26 
A1IU1 C11 H11 SING N N 27 
# 
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 
A1IU1 InChI            InChI                1.06  "InChI=1S/C11H11NO3/c1-8-10(4-6-14-8)11(13)12-7-9-3-2-5-15-9/h2-6H,7H2,1H3,(H,12,13)" 
A1IU1 InChIKey         InChI                1.06  ZSEHNDARAQYZIE-UHFFFAOYSA-N                                                           
A1IU1 SMILES_CANONICAL CACTVS               3.385 "Cc1occc1C(=O)NCc2occc2"                                                              
A1IU1 SMILES           CACTVS               3.385 "Cc1occc1C(=O)NCc2occc2"                                                              
A1IU1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(cco1)C(=O)NCc2ccco2"                                                            
A1IU1 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(cco1)C(=O)NCc2ccco2"                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1IU1 
_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}-(furan-2-ylmethyl)-2-methyl-furan-3-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 
A1IU1 "Create component"   2024-11-22 PDBE 
A1IU1 "Modify coordinates" 2025-08-05 RCSB 
A1IU1 "Initial release"    2025-08-13 RCSB 
# 
