data_A1EHF
# 
_chem_comp.id                                    A1EHF 
_chem_comp.name                                  4-methylthiophene-2-carboxamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H7 N O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-10 
_chem_comp.pdbx_modified_date                    2025-10-03 
_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                        141.191 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EHF 
_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        9KXE 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EHF N1 N1 N 0 1 N N N N N N -38.071 29.050 -3.693 2.792  0.540  -0.004 N1 A1EHF 1  
A1EHF C4 C1 C 0 1 Y N N N N N -36.475 28.659 -1.952 0.442  -0.108 0.003  C4 A1EHF 2  
A1EHF C5 C2 C 0 1 Y N N N N N -35.441 29.462 -2.414 -0.584 -1.010 0.002  C5 A1EHF 3  
A1EHF C6 C3 C 0 1 N N N N N N -37.816 28.448 -2.549 1.869  -0.443 0.000  C6 A1EHF 4  
A1EHF C1 C4 C 0 1 N N N N N N -33.151 30.387 -1.656 -3.102 -1.224 -0.002 C1 A1EHF 5  
A1EHF C2 C5 C 0 1 Y N N N N N -34.358 29.504 -1.506 -1.826 -0.422 -0.001 C2 A1EHF 6  
A1EHF C3 C6 C 0 1 Y N N N N N -34.545 28.609 -0.445 -1.820 0.916  -0.001 C3 A1EHF 7  
A1EHF O1 O1 O 0 1 N N N N N N -38.641 27.734 -1.968 2.221  -1.608 0.001  O1 A1EHF 8  
A1EHF S1 S1 S 0 1 Y N N N N N -36.071 27.839 -0.494 -0.224 1.519  0.002  S1 A1EHF 9  
A1EHF H1 H1 H 0 1 N N N N N N -38.964 28.939 -4.128 3.736  0.318  -0.006 H1 A1EHF 10 
A1EHF H2 H2 H 0 1 N N N N N N -37.371 29.618 -4.126 2.511  1.468  -0.009 H2 A1EHF 11 
A1EHF H3 H3 H 0 1 N N N N N N -35.461 29.992 -3.355 -0.434 -2.080 0.002  H3 A1EHF 12 
A1EHF H4 H4 H 0 1 N N N N N N -33.334 31.348 -1.152 -3.411 -1.417 1.025  H4 A1EHF 13 
A1EHF H5 H5 H 0 1 N N N N N N -32.278 29.895 -1.201 -3.882 -0.665 -0.517 H5 A1EHF 14 
A1EHF H6 H6 H 0 1 N N N N N N -32.957 30.564 -2.724 -2.934 -2.171 -0.515 H6 A1EHF 15 
A1EHF H7 H7 H 0 1 N N N N N N -33.806 28.425 0.321  -2.707 1.533  -0.002 H7 A1EHF 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 
A1EHF N1 C6 SING N N 1  
A1EHF C6 O1 DOUB N N 2  
A1EHF C6 C4 SING N N 3  
A1EHF C5 C4 DOUB Y N 4  
A1EHF C5 C2 SING Y N 5  
A1EHF C4 S1 SING Y N 6  
A1EHF C1 C2 SING N N 7  
A1EHF C2 C3 DOUB Y N 8  
A1EHF S1 C3 SING Y N 9  
A1EHF N1 H1 SING N N 10 
A1EHF N1 H2 SING N N 11 
A1EHF C5 H3 SING N N 12 
A1EHF C1 H4 SING N N 13 
A1EHF C1 H5 SING N N 14 
A1EHF C1 H6 SING N N 15 
A1EHF C3 H7 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 
A1EHF InChI            InChI                1.06  "InChI=1S/C6H7NOS/c1-4-2-5(6(7)8)9-3-4/h2-3H,1H3,(H2,7,8)" 
A1EHF InChIKey         InChI                1.06  KESQGXHWTOVOQT-UHFFFAOYSA-N                                
A1EHF SMILES_CANONICAL CACTVS               3.385 "Cc1csc(c1)C(N)=O"                                         
A1EHF SMILES           CACTVS               3.385 "Cc1csc(c1)C(N)=O"                                         
A1EHF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(sc1)C(=O)N"                                         
A1EHF SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(sc1)C(=O)N"                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1EHF 
_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        4-methylthiophene-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 
A1EHF "Create component" 2024-12-10 PDBC 
A1EHF "Initial release"  2025-10-08 RCSB 
# 
