data_A1BM4
# 
_chem_comp.id                                    A1BM4 
_chem_comp.name                                  "N-(4-methyl-1,3-thiazol-2-yl)oxane-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H14 N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-27 
_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                        226.295 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BM4 
_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        7HU2 
_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 
A1BM4 N1  N1  N 0 1 N N N N N N -14.818 -23.402 44.657 0.349  0.634  -0.384 N1  A1BM4 1  
A1BM4 C4  C1  C 0 1 Y N N N N N -14.654 -22.053 44.931 1.674  0.276  -0.162 C4  A1BM4 2  
A1BM4 C5  C2  C 0 1 N N N N N N -15.712 -24.196 45.312 -0.628 -0.285 -0.253 C5  A1BM4 3  
A1BM4 C6  C3  C 0 1 N N N N N N -15.789 -25.642 44.858 -2.065 0.104  -0.487 C6  A1BM4 4  
A1BM4 C7  C4  C 0 1 N N N N N N -14.503 -26.426 45.135 -2.967 -1.116 -0.275 C7  A1BM4 5  
A1BM4 C8  C5  C 0 1 N N N N N N -14.706 -27.905 44.892 -4.429 -0.693 -0.438 C8  A1BM4 6  
A1BM4 C10 C6  C 0 1 N N N N N N -17.004 -26.351 45.474 -2.467 1.200  0.504  C10 A1BM4 7  
A1BM4 C1  C7  C 0 1 N N N N N N -13.543 -18.838 43.722 5.144  1.386  -0.095 C1  A1BM4 8  
A1BM4 C2  C8  C 0 1 Y N N N N N -14.075 -19.939 44.578 3.879  0.571  -0.014 C2  A1BM4 9  
A1BM4 C3  C9  C 0 1 Y N N N N N -14.595 -19.804 45.804 3.874  -0.723 0.309  C3  A1BM4 10 
A1BM4 C9  C10 C 0 1 N N N N N N -17.074 -27.785 45.000 -3.948 1.533  0.312  C9  A1BM4 11 
A1BM4 N2  N2  N 0 1 Y N N N N N -14.042 -21.249 44.104 2.686  1.080  -0.261 N2  A1BM4 12 
A1BM4 O1  O1  O 0 1 N N N N N N -16.460 -23.762 46.177 -0.350 -1.426 0.053  O1  A1BM4 13 
A1BM4 O2  O2  O 0 1 N N N N N N -15.940 -28.179 44.226 -4.728 0.350  0.492  O2  A1BM4 14 
A1BM4 S1  S1  S 0 1 Y N N N N N -15.279 -21.287 46.353 2.205  -1.286 0.287  S1  A1BM4 15 
A1BM4 H5  H1  H 0 1 N N N N N N -14.252 -23.814 43.943 0.127  1.546  -0.628 H5  A1BM4 16 
A1BM4 H6  H2  H 0 1 N N N N N N -15.937 -25.635 43.768 -2.181 0.471  -1.506 H6  A1BM4 17 
A1BM4 H8  H3  H 0 1 N N N N N N -13.707 -26.058 44.470 -2.724 -1.881 -1.013 H8  A1BM4 18 
A1BM4 H7  H4  H 0 1 N N N N N N -14.206 -26.271 46.183 -2.812 -1.514 0.728  H7  A1BM4 19 
A1BM4 H10 H5  H 0 1 N N N N N N -13.878 -28.279 44.272 -4.593 -0.333 -1.453 H10 A1BM4 20 
A1BM4 H9  H6  H 0 1 N N N N N N -14.703 -28.427 45.860 -5.078 -1.548 -0.246 H9  A1BM4 21 
A1BM4 H14 H7  H 0 1 N N N N N N -17.922 -25.825 45.173 -2.301 0.849  1.523  H14 A1BM4 22 
A1BM4 H13 H8  H 0 1 N N N N N N -16.915 -26.336 46.570 -1.866 2.092  0.325  H13 A1BM4 23 
A1BM4 H3  H9  H 0 1 N N N N N N -13.176 -19.255 42.773 5.547  1.334  -1.106 H3  A1BM4 24 
A1BM4 H1  H10 H 0 1 N N N N N N -14.344 -18.112 43.518 4.925  2.424  0.156  H1  A1BM4 25 
A1BM4 H2  H11 H 0 1 N N N N N N -12.716 -18.334 44.244 5.877  0.990  0.608  H2  A1BM4 26 
A1BM4 H4  H12 H 0 1 N N N N N N -14.587 -18.887 46.374 4.742  -1.322 0.544  H4  A1BM4 27 
A1BM4 H12 H13 H 0 1 N N N N N N -17.977 -27.905 44.383 -4.251 2.283  1.044  H12 A1BM4 28 
A1BM4 H11 H14 H 0 1 N N N N N N -17.141 -28.441 45.880 -4.106 1.923  -0.694 H11 A1BM4 29 
# 
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 
A1BM4 C1  C2  SING N N 1  
A1BM4 C2  C3  DOUB Y N 2  
A1BM4 C3  S1  SING Y N 3  
A1BM4 S1  C4  SING Y N 4  
A1BM4 C4  N1  SING N N 5  
A1BM4 N1  C5  SING N N 6  
A1BM4 C5  O1  DOUB N N 7  
A1BM4 C5  C6  SING N N 8  
A1BM4 C6  C7  SING N N 9  
A1BM4 C7  C8  SING N N 10 
A1BM4 C8  O2  SING N N 11 
A1BM4 O2  C9  SING N N 12 
A1BM4 C9  C10 SING N N 13 
A1BM4 C4  N2  DOUB Y N 14 
A1BM4 C2  N2  SING Y N 15 
A1BM4 C6  C10 SING N N 16 
A1BM4 N1  H5  SING N N 17 
A1BM4 C6  H6  SING N N 18 
A1BM4 C7  H8  SING N N 19 
A1BM4 C7  H7  SING N N 20 
A1BM4 C8  H10 SING N N 21 
A1BM4 C8  H9  SING N N 22 
A1BM4 C10 H14 SING N N 23 
A1BM4 C10 H13 SING N N 24 
A1BM4 C1  H3  SING N N 25 
A1BM4 C1  H1  SING N N 26 
A1BM4 C1  H2  SING N N 27 
A1BM4 C3  H4  SING N N 28 
A1BM4 C9  H12 SING N N 29 
A1BM4 C9  H11 SING N N 30 
# 
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 
A1BM4 SMILES           ACDLabs              14.52   "Cc1csc(NC(=O)C2CCOCC2)n1"                                                                   
A1BM4 InChI            InChI                1.06    "InChI=1S/C10H14N2O2S/c1-7-6-15-10(11-7)12-9(13)8-2-4-14-5-3-8/h6,8H,2-5H2,1H3,(H,11,12,13)" 
A1BM4 InChIKey         InChI                1.06    QIRPROGVHFZLPG-UHFFFAOYSA-N                                                                  
A1BM4 SMILES_CANONICAL CACTVS               3.385   "Cc1csc(NC(=O)C2CCOCC2)n1"                                                                   
A1BM4 SMILES           CACTVS               3.385   "Cc1csc(NC(=O)C2CCOCC2)n1"                                                                   
A1BM4 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1csc(n1)NC(=O)C2CCOCC2"                                                                   
A1BM4 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1csc(n1)NC(=O)C2CCOCC2"                                                                   
# 
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 
A1BM4 "SYSTEMATIC NAME" ACDLabs              14.52   "N-(4-methyl-1,3-thiazol-2-yl)oxane-4-carboxamide"    
A1BM4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-(4-methyl-1,3-thiazol-2-yl)oxane-4-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 
A1BM4 "Create component" 2024-12-27 RCSB 
A1BM4 "Initial release"  2025-08-13 RCSB 
# 
