data_A1BMS
# 
_chem_comp.id                                    A1BMS 
_chem_comp.name                                  "2-methoxy-N-[(3S)-3-methyl-1,1-dioxo-1lambda~6~-thiolan-3-yl]acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H15 N O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-23 
_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                        221.274 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BMS 
_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        7HSU 
_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 
A1BMS N1  N1  N 0 1 N N N N N N -13.730 -29.988 -45.933 0.626  -0.608 0.718  N1  A1BMS 1  
A1BMS C4  C1  C 0 1 N N S N N N -13.622 -28.565 -45.581 -0.550 -1.185 0.063  C4  A1BMS 2  
A1BMS C5  C2  C 0 1 N N N N N N -12.335 -28.330 -44.798 -0.171 -2.511 -0.601 C5  A1BMS 3  
A1BMS C6  C3  C 0 1 N N N N N N -13.618 -27.679 -46.861 -1.656 -1.426 1.105  C6  A1BMS 4  
A1BMS C7  C4  C 0 1 N N N N N N -15.016 -27.189 -47.198 -2.219 -0.032 1.485  C7  A1BMS 5  
A1BMS C8  C5  C 0 1 N N N N N N -14.817 -28.078 -44.741 -1.083 -0.206 -1.003 C8  A1BMS 6  
A1BMS C1  C6  C 0 1 N N N N N N -15.213 -33.508 -48.843 5.156  1.067  0.235  C1  A1BMS 7  
A1BMS C2  C7  C 0 1 N N N N N N -14.246 -31.774 -47.486 2.934  0.281  0.668  C2  A1BMS 8  
A1BMS C3  C8  C 0 1 N N N N N N -14.638 -30.508 -46.771 1.724  -0.313 -0.006 C3  A1BMS 9  
A1BMS O1  O1  O 0 1 N N N N N N -15.378 -32.539 -47.817 3.959  0.503  -0.303 O1  A1BMS 10 
A1BMS O2  O2  O 0 1 N N N N N N -15.767 -30.056 -46.925 1.738  -0.525 -1.201 O2  A1BMS 11 
A1BMS O3  O3  O 0 1 N N N N N N -15.063 -25.493 -45.194 -3.611 0.567  -0.708 O3  A1BMS 12 
A1BMS O4  O4  O 0 1 N N N N N N -17.038 -26.897 -45.559 -1.854 2.141  -0.014 O4  A1BMS 13 
A1BMS S1  S1  S 0 1 N N N N N N -15.614 -26.755 -45.593 -2.331 0.809  -0.140 S1  A1BMS 14 
A1BMS H6  H1  H 0 1 N N N N N N -13.075 -30.617 -45.515 0.614  -0.435 1.672  H6  A1BMS 15 
A1BMS H9  H2  H 0 1 N N N N N N -12.255 -27.265 -44.535 0.187  -3.208 0.157  H9  A1BMS 16 
A1BMS H8  H3  H 0 1 N N N N N N -12.349 -28.935 -43.879 -1.045 -2.932 -1.098 H8  A1BMS 17 
A1BMS H7  H4  H 0 1 N N N N N N -11.472 -28.621 -45.415 0.616  -2.338 -1.335 H7  A1BMS 18 
A1BMS H11 H5  H 0 1 N N N N N N -12.965 -26.810 -46.693 -2.446 -2.043 0.675  H11 A1BMS 19 
A1BMS H10 H6  H 0 1 N N N N N N -13.233 -28.270 -47.705 -1.239 -1.914 1.986  H10 A1BMS 20 
A1BMS H13 H7  H 0 1 N N N N N N -14.988 -26.317 -47.869 -3.204 -0.124 1.942  H13 A1BMS 21 
A1BMS H12 H8  H 0 1 N N N N N N -15.624 -27.984 -47.655 -1.532 0.494  2.147  H12 A1BMS 22 
A1BMS H15 H9  H 0 1 N N N N N N -14.461 -27.725 -43.762 -0.275 0.425  -1.374 H15 A1BMS 23 
A1BMS H14 H10 H 0 1 N N N N N N -15.528 -28.905 -44.596 -1.542 -0.755 -1.825 H14 A1BMS 24 
A1BMS H3  H11 H 0 1 N N N N N N -16.164 -34.035 -49.006 5.568  0.396  0.988  H3  A1BMS 25 
A1BMS H1  H12 H 0 1 N N N N N N -14.907 -33.008 -49.774 5.884  1.205  -0.565 H1  A1BMS 26 
A1BMS H2  H13 H 0 1 N N N N N N -14.440 -34.231 -48.544 4.931  2.031  0.691  H2  A1BMS 27 
A1BMS H5  H14 H 0 1 N N N N N N -13.590 -32.367 -46.832 2.662  1.229  1.133  H5  A1BMS 28 
A1BMS H4  H15 H 0 1 N N N N N N -13.706 -31.513 -48.408 3.299  -0.407 1.430  H4  A1BMS 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 
A1BMS C1 O1  SING N N 1  
A1BMS O1 C2  SING N N 2  
A1BMS C2 C3  SING N N 3  
A1BMS C3 O2  DOUB N N 4  
A1BMS C3 N1  SING N N 5  
A1BMS N1 C4  SING N N 6  
A1BMS C4 C5  SING N N 7  
A1BMS C4 C6  SING N N 8  
A1BMS C6 C7  SING N N 9  
A1BMS C7 S1  SING N N 10 
A1BMS S1 O3  DOUB N N 11 
A1BMS S1 O4  DOUB N N 12 
A1BMS S1 C8  SING N N 13 
A1BMS C4 C8  SING N N 14 
A1BMS N1 H6  SING N N 15 
A1BMS C5 H9  SING N N 16 
A1BMS C5 H8  SING N N 17 
A1BMS C5 H7  SING N N 18 
A1BMS C6 H11 SING N N 19 
A1BMS C6 H10 SING N N 20 
A1BMS C7 H13 SING N N 21 
A1BMS C7 H12 SING N N 22 
A1BMS C8 H15 SING N N 23 
A1BMS C8 H14 SING N N 24 
A1BMS C1 H3  SING N N 25 
A1BMS C1 H1  SING N N 26 
A1BMS C1 H2  SING N N 27 
A1BMS C2 H5  SING N N 28 
A1BMS C2 H4  SING N N 29 
# 
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 
A1BMS SMILES           ACDLabs              14.52   "O=S1(=O)CCC(C)(NC(=O)COC)C1"                                                            
A1BMS InChI            InChI                1.06    "InChI=1S/C8H15NO4S/c1-8(9-7(10)5-13-2)3-4-14(11,12)6-8/h3-6H2,1-2H3,(H,9,10)/t8-/m0/s1" 
A1BMS InChIKey         InChI                1.06    INPHJGKASHJNDO-QMMMGPOBSA-N                                                              
A1BMS SMILES_CANONICAL CACTVS               3.385   "COCC(=O)N[C@@]1(C)CC[S](=O)(=O)C1"                                                      
A1BMS SMILES           CACTVS               3.385   "COCC(=O)N[C]1(C)CC[S](=O)(=O)C1"                                                        
A1BMS SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@@]1(CCS(=O)(=O)C1)NC(=O)COC"                                                        
A1BMS SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC1(CCS(=O)(=O)C1)NC(=O)COC"                                                            
# 
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 
A1BMS "SYSTEMATIC NAME" ACDLabs              14.52   "2-methoxy-N-[(3S)-3-methyl-1,1-dioxo-1lambda~6~-thiolan-3-yl]acetamide"         
A1BMS "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-methoxy-~{N}-[(3~{S})-3-methyl-1,1-bis(oxidanylidene)thiolan-3-yl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BMS "Create component" 2024-12-23 RCSB 
A1BMS "Initial release"  2025-08-13 RCSB 
# 
