data_A1CD0
# 
_chem_comp.id                                    A1CD0 
_chem_comp.name                                  5-methylfuran-2-carboxamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H7 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-21 
_chem_comp.pdbx_modified_date                    2025-11-07 
_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                        125.125 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CD0 
_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        7IAS 
_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 
A1CD0 C4  C1 C 0 1 Y N N N N N 16.519 -31.243 36.471 -0.213 1.407  -0.000 C4  A1CD0 1  
A1CD0 C5  C2 C 0 1 Y N N N N N 16.646 -31.323 35.126 0.364  0.169  0.000  C5  A1CD0 2  
A1CD0 C6  C3 C 0 1 N N N N N N 17.230 -30.449 34.127 1.804  -0.110 -0.000 C6  A1CD0 3  
A1CD0 C1  C4 C 0 1 N N N N N N 14.977 -34.474 35.540 -3.154 -0.811 -0.002 C1  A1CD0 4  
A1CD0 C2  C5 C 0 1 Y N N N N N 15.638 -33.168 35.792 -1.809 -0.131 -0.002 C2  A1CD0 5  
A1CD0 C3  C6 C 0 1 Y N N N N N 15.873 -32.430 36.893 -1.602 1.204  0.002  C3  A1CD0 6  
A1CD0 N7  N1 N 0 1 N N N N N N 17.048 -30.871 32.858 2.243  -1.384 0.000  N7  A1CD0 7  
A1CD0 O8  O1 O 0 1 N N N N N N 17.847 -29.419 34.457 2.602  0.809  -0.002 O8  A1CD0 8  
A1CD0 O9  O2 O 0 1 Y N N N N N 16.106 -32.506 34.682 -0.622 -0.751 0.002  O9  A1CD0 9  
A1CD0 H4  H1 H 0 1 N N N N N N 16.847 -30.430 37.101 0.299  2.357  0.002  H4  A1CD0 10 
A1CD0 H1C H2 H 0 1 N N N N N N 14.981 -34.686 34.461 -3.480 -0.972 -1.029 H1C A1CD0 11 
A1CD0 H1A H3 H 0 1 N N N N N N 15.521 -35.269 36.072 -3.076 -1.771 0.509  H1A A1CD0 12 
A1CD0 H1B H4 H 0 1 N N N N N N 13.939 -34.435 35.902 -3.878 -0.182 0.516  H1B A1CD0 13 
A1CD0 H3  H5 H 0 1 N N N N N N 15.617 -32.694 37.908 -2.362 1.971  0.006  H3  A1CD0 14 
A1CD0 H7B H6 H 0 1 N N N N N N 17.423 -30.342 32.097 3.196  -1.568 -0.000 H7B A1CD0 15 
A1CD0 H7A H7 H 0 1 N N N N N N 16.538 -31.713 32.679 1.607  -2.116 0.001  H7A A1CD0 16 
# 
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 
A1CD0 N7 C6  SING N N 1  
A1CD0 C6 O8  DOUB N N 2  
A1CD0 C6 C5  SING N N 3  
A1CD0 O9 C5  SING Y N 4  
A1CD0 O9 C2  SING Y N 5  
A1CD0 C5 C4  DOUB Y N 6  
A1CD0 C1 C2  SING N N 7  
A1CD0 C2 C3  DOUB Y N 8  
A1CD0 C4 C3  SING Y N 9  
A1CD0 C4 H4  SING N N 10 
A1CD0 C1 H1C SING N N 11 
A1CD0 C1 H1A SING N N 12 
A1CD0 C1 H1B SING N N 13 
A1CD0 C3 H3  SING N N 14 
A1CD0 N7 H7B SING N N 15 
A1CD0 N7 H7A SING N N 16 
# 
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 
A1CD0 SMILES           ACDLabs              14.52   "NC(=O)c1ccc(C)o1"                                         
A1CD0 InChI            InChI                1.06    "InChI=1S/C6H7NO2/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H2,7,8)" 
A1CD0 InChIKey         InChI                1.06    HTLIXYXARPLOIU-UHFFFAOYSA-N                                
A1CD0 SMILES_CANONICAL CACTVS               3.385   "Cc1oc(cc1)C(N)=O"                                         
A1CD0 SMILES           CACTVS               3.385   "Cc1oc(cc1)C(N)=O"                                         
A1CD0 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1ccc(o1)C(=O)N"                                         
A1CD0 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1ccc(o1)C(=O)N"                                         
# 
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 
A1CD0 "SYSTEMATIC NAME" ACDLabs              14.52   5-methylfuran-2-carboxamide 
A1CD0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 5-methylfuran-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 
A1CD0 "Create component" 2025-05-21 RCSB 
A1CD0 "Initial release"  2025-11-12 RCSB 
# 
