data_A1BCK
# 
_chem_comp.id                                    A1BCK 
_chem_comp.name                                  "N-[(3S)-1,1-dioxo-1lambda~6~-thiolan-3-yl]thiophene-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H11 N O3 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-04 
_chem_comp.pdbx_modified_date                    2024-10-11 
_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                        245.319 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BCK 
_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        7HIQ 
_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 
A1BCK C4  C1  C 0 1 N N N N N N 7.371  8.283 16.810 -1.758 0.486  0.655  C4  A1BCK 1  
A1BCK C5  C2  C 0 1 Y N N N N N 10.307 6.496 13.801 2.683  0.357  -0.035 C5  A1BCK 2  
A1BCK C6  C3  C 0 1 Y N N N N N 10.101 5.419 12.964 3.731  1.223  0.103  C6  A1BCK 3  
A1BCK C7  C4  C 0 1 Y N N N N N 11.325 4.960 12.423 4.929  0.592  0.345  C7  A1BCK 4  
A1BCK C8  C5  C 0 1 Y N N N N N 12.397 5.664 12.837 4.866  -0.743 0.403  C8  A1BCK 5  
A1BCK O2  O1  O 0 1 N N N N N N 5.776  7.767 18.842 -3.815 -1.089 1.267  O2  A1BCK 6  
A1BCK S   S1  S 0 1 N N N N N N 5.775  8.467 17.581 -3.498 -0.013 0.395  S   A1BCK 7  
A1BCK O1  O2  O 0 1 N N N N N N 5.358  9.841 17.589 -4.322 1.145  0.371  O1  A1BCK 8  
A1BCK C3  C6  C 0 1 N N N N N N 4.884  7.577 16.414 -3.295 -0.653 -1.311 C3  A1BCK 9  
A1BCK C2  C7  C 0 1 N N N N N N 5.910  6.644 15.786 -1.782 -0.989 -1.366 C2  A1BCK 10 
A1BCK C1  C8  C 0 1 N N S N N N 7.131  7.514 15.510 -1.047 0.173  -0.676 C1  A1BCK 11 
A1BCK N   N1  N 0 1 N N N N N N 8.288  6.745 15.061 0.343  -0.210 -0.414 N   A1BCK 12 
A1BCK C   C9  C 0 1 N N N N N N 9.397  7.333 14.600 1.293  0.739  -0.297 C   A1BCK 13 
A1BCK O   O3  O 0 1 N N N N N N 9.672  8.505 14.825 0.996  1.914  -0.410 O   A1BCK 14 
A1BCK S1  S2  S 0 1 Y N N N N N 11.968 6.914 13.898 3.271  -1.291 0.145  S1  A1BCK 15 
A1BCK H7  H1  H 0 1 N N N N N N 7.806  9.270 16.594 -1.699 1.553  0.874  H7  A1BCK 16 
A1BCK H6  H2  H 0 1 N N N N N N 8.049  7.719 17.467 -1.316 -0.091 1.468  H6  A1BCK 17 
A1BCK H8  H3  H 0 1 N N N N N N 9.135  4.985 12.750 3.629  2.295  0.030  H8  A1BCK 18 
A1BCK H9  H4  H 0 1 N N N N N N 11.394 4.124 11.742 5.853  1.135  0.477  H9  A1BCK 19 
A1BCK H10 H5  H 0 1 N N N N N N 13.411 5.456 12.529 5.713  -1.388 0.583  H10 A1BCK 20 
A1BCK H5  H6  H 0 1 N N N N N N 4.454  8.249 15.657 -3.896 -1.549 -1.462 H5  A1BCK 21 
A1BCK H4  H7  H 0 1 N N N N N N 4.078  7.003 16.894 -3.551 0.112  -2.044 H4  A1BCK 22 
A1BCK H3  H8  H 0 1 N N N N N N 5.521  6.218 14.849 -1.587 -1.922 -0.836 H3  A1BCK 23 
A1BCK H2  H9  H 0 1 N N N N N N 6.166  5.830 16.480 -1.456 -1.074 -2.403 H2  A1BCK 24 
A1BCK H1  H10 H 0 1 N N N N N N 6.862  8.241 14.730 -1.067 1.053  -1.319 H1  A1BCK 25 
A1BCK H   H11 H 0 1 N N N N N N 8.250  5.746 15.099 0.579  -1.146 -0.324 H   A1BCK 26 
# 
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 
A1BCK O  C   DOUB N N 1  
A1BCK C  N   SING N N 2  
A1BCK N  C1  SING N N 3  
A1BCK C1 C2  SING N N 4  
A1BCK C2 C3  SING N N 5  
A1BCK C3 S   SING N N 6  
A1BCK O1 S   DOUB N N 7  
A1BCK S  O2  DOUB N N 8  
A1BCK C4 S   SING N N 9  
A1BCK C1 C4  SING N N 10 
A1BCK C5 C   SING N N 11 
A1BCK C5 C6  DOUB Y N 12 
A1BCK C6 C7  SING Y N 13 
A1BCK C7 C8  DOUB Y N 14 
A1BCK C8 S1  SING Y N 15 
A1BCK S1 C5  SING Y N 16 
A1BCK C4 H7  SING N N 17 
A1BCK C4 H6  SING N N 18 
A1BCK C6 H8  SING N N 19 
A1BCK C7 H9  SING N N 20 
A1BCK C8 H10 SING N N 21 
A1BCK C3 H5  SING N N 22 
A1BCK C3 H4  SING N N 23 
A1BCK C2 H3  SING N N 24 
A1BCK C2 H2  SING N N 25 
A1BCK C1 H1  SING N N 26 
A1BCK N  H   SING N N 27 
# 
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 
A1BCK SMILES           ACDLabs              14.52   "O=C(NC1CCS(=O)(=O)C1)c1cccs1"                                                                       
A1BCK InChI            InChI                1.06    "InChI=1S/C9H11NO3S2/c11-9(8-2-1-4-14-8)10-7-3-5-15(12,13)6-7/h1-2,4,7H,3,5-6H2,(H,10,11)/t7-/m0/s1" 
A1BCK InChIKey         InChI                1.06    QZITWTJGIMOGOA-ZETCQYMHSA-N                                                                          
A1BCK SMILES_CANONICAL CACTVS               3.385   "O=C(N[C@H]1CC[S](=O)(=O)C1)c2sccc2"                                                                 
A1BCK SMILES           CACTVS               3.385   "O=C(N[CH]1CC[S](=O)(=O)C1)c2sccc2"                                                                  
A1BCK SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(sc1)C(=O)N[C@H]2CCS(=O)(=O)C2"                                                                 
A1BCK SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(sc1)C(=O)NC2CCS(=O)(=O)C2"                                                                     
# 
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 
A1BCK "SYSTEMATIC NAME" ACDLabs              14.52   "N-[(3S)-1,1-dioxo-1lambda~6~-thiolan-3-yl]thiophene-2-carboxamide"        
A1BCK "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[(3~{S})-1,1-bis(oxidanylidene)thiolan-3-yl]thiophene-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 
A1BCK "Create component" 2024-10-04 RCSB 
A1BCK "Initial release"  2024-10-16 RCSB 
# 
