data_A1AYZ
# 
_chem_comp.id                                    A1AYZ 
_chem_comp.name                                  "5-methyl-2-(trifluoromethyl)furan-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H6 F3 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-11 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                        193.123 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AYZ 
_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        7HBE 
_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 
A1AYZ C1   C1 C 0 1 N N N N N N 2.602  -9.629  -23.381 3.775  -0.961 0.001  C1   A1AYZ 1  
A1AYZ C2   C2 C 0 1 Y N N N N N 1.259  -10.193 -23.667 2.351  -0.467 0.001  C2   A1AYZ 2  
A1AYZ C3   C3 C 0 1 Y N N N N N 0.151  -9.773  -24.309 1.974  0.821  0.001  C3   A1AYZ 3  
A1AYZ C4   C4 C 0 1 Y N N N N N -0.824 -10.805 -24.213 0.504  0.813  0.001  C4   A1AYZ 4  
A1AYZ C5   C5 C 0 1 N N N N N N -2.198 -10.796 -24.766 -0.394 1.981  -0.000 C5   A1AYZ 5  
A1AYZ C6   C6 C 0 1 Y N N N N N -0.233 -11.816 -23.514 0.145  -0.503 0.001  C6   A1AYZ 6  
A1AYZ C7   C7 C 0 1 N N N N N N -0.681 -13.148 -23.058 -1.266 -1.032 0.001  C7   A1AYZ 7  
A1AYZ F1   F1 F 0 1 N N N N N N 0.112  -14.111 -23.503 -1.703 -1.196 -1.319 F1   A1AYZ 8  
A1AYZ F2   F2 F 0 1 N N N N N N -0.681 -13.229 -21.731 -1.303 -2.265 0.660  F2   A1AYZ 9  
A1AYZ F3   F3 F 0 1 N N N N N N -1.905 -13.435 -23.461 -2.104 -0.125 0.660  F3   A1AYZ 10 
A1AYZ N1   N1 N 0 1 N N N N N N -2.337 -10.562 -26.073 0.122  3.227  -0.000 N1   A1AYZ 11 
A1AYZ O1   O1 O 0 1 N N N N N N -3.173 -10.996 -24.030 -1.599 1.822  -0.001 O1   A1AYZ 12 
A1AYZ O2   O2 O 0 1 Y N N N N N 1.039  -11.457 -23.170 1.257  -1.244 -0.004 O2   A1AYZ 13 
A1AYZ H12  H1 H 0 1 N N N N N N 3.190  -10.357 -22.803 4.118  -1.080 1.029  H12  A1AYZ 14 
A1AYZ H13  H2 H 0 1 N N N N N N 3.117  -9.411  -24.328 3.826  -1.921 -0.512 H13  A1AYZ 15 
A1AYZ H11  H3 H 0 1 N N N N N N 2.494  -8.701  -22.800 4.410  -0.239 -0.513 H11  A1AYZ 16 
A1AYZ H3   H4 H 0 1 N N N N N N 0.026  -8.823  -24.807 2.620  1.687  0.001  H3   A1AYZ 17 
A1AYZ HN11 H5 H 0 0 N N N N N N -3.249 -10.545 -26.484 1.083  3.354  0.000  HN11 A1AYZ 18 
A1AYZ HN12 H6 H 0 0 N N N N N N -1.530 -10.404 -26.641 -0.469 3.996  -0.001 HN12 A1AYZ 19 
# 
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 
A1AYZ C1 C2   SING N N 1  
A1AYZ C2 C3   DOUB Y N 2  
A1AYZ C2 O2   SING Y N 3  
A1AYZ C3 C4   SING Y N 4  
A1AYZ C4 C5   SING N N 5  
A1AYZ C4 C6   DOUB Y N 6  
A1AYZ C5 N1   SING N N 7  
A1AYZ C5 O1   DOUB N N 8  
A1AYZ C6 O2   SING Y N 9  
A1AYZ C6 C7   SING N N 10 
A1AYZ C7 F1   SING N N 11 
A1AYZ C7 F2   SING N N 12 
A1AYZ C7 F3   SING N N 13 
A1AYZ C1 H12  SING N N 14 
A1AYZ C1 H13  SING N N 15 
A1AYZ C1 H11  SING N N 16 
A1AYZ C3 H3   SING N N 17 
A1AYZ N1 HN11 SING N N 18 
A1AYZ N1 HN12 SING N N 19 
# 
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 
A1AYZ SMILES           ACDLabs              12.01 "O=C(N)c1cc(C)oc1C(F)(F)F"                                               
A1AYZ InChI            InChI                1.06  "InChI=1S/C7H6F3NO2/c1-3-2-4(6(11)12)5(13-3)7(8,9)10/h2H,1H3,(H2,11,12)" 
A1AYZ InChIKey         InChI                1.06  NXCKENOPYUWPSU-UHFFFAOYSA-N                                              
A1AYZ SMILES_CANONICAL CACTVS               3.385 "Cc1oc(c(c1)C(N)=O)C(F)(F)F"                                             
A1AYZ SMILES           CACTVS               3.385 "Cc1oc(c(c1)C(N)=O)C(F)(F)F"                                             
A1AYZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(c(o1)C(F)(F)F)C(=O)N"                                             
A1AYZ SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(c(o1)C(F)(F)F)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 
A1AYZ "SYSTEMATIC NAME" ACDLabs              12.01 "5-methyl-2-(trifluoromethyl)furan-3-carboxamide" 
A1AYZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-methyl-2-(trifluoromethyl)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 
A1AYZ "Create component" 2024-07-11 RCSB 
A1AYZ "Initial release"  2025-03-26 RCSB 
# 
