data_A1AQF
# 
_chem_comp.id                                    A1AQF 
_chem_comp.name                                  "(3S)-1,1-dioxo-1lambda~6~-thiolane-3-carbonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H7 N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-29 
_chem_comp.pdbx_modified_date                    2024-05-24 
_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                        145.180 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AQF 
_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        7H8E 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1AQF C4 C1 C 0 1 N N N N N N 7.728 7.787 15.808 -2.646 0.242  -0.076 C4 A1AQF 1  
A1AQF N  N1 N 0 1 N N N N N N 8.428 8.434 15.184 -3.717 0.472  0.227  N  A1AQF 2  
A1AQF C  C2 C 0 1 N N N N N N 4.730 8.180 16.122 0.703  -1.544 -0.018 C  A1AQF 3  
A1AQF O  O1 O 0 1 N N N N N N 6.167 9.993 17.349 2.047  0.384  1.233  O  A1AQF 4  
A1AQF C1 C3 C 0 1 N N N N N N 5.426 6.841 15.908 -0.828 -1.415 0.111  C1 A1AQF 5  
A1AQF C2 C4 C 0 1 N N S N N N 6.822 6.900 16.555 -1.259 -0.056 -0.467 C2 A1AQF 6  
A1AQF C3 C5 C 0 1 N N N N N N 6.476 7.444 17.935 -0.299 1.005  0.130  C3 A1AQF 7  
A1AQF O1 O2 O 0 1 N N N N N N 4.349 8.902 18.596 1.940  0.482  -1.222 O1 A1AQF 8  
A1AQF S  S1 S 0 1 N N N N N N 5.384 8.814 17.601 1.331  0.173  0.024  S  A1AQF 9  
A1AQF H  H1 H 0 1 N N N N N N 3.643 8.038 16.212 1.106  -2.115 0.819  H  A1AQF 10 
A1AQF H1 H2 H 0 1 N N N N N N 4.942 8.861 15.285 0.964  -2.022 -0.962 H1 A1AQF 11 
A1AQF H2 H3 H 0 1 N N N N N N 4.836 6.039 16.374 -1.311 -2.219 -0.443 H2 A1AQF 12 
A1AQF H3 H4 H 0 1 N N N N N N 5.526 6.644 14.830 -1.113 -1.473 1.161  H3 A1AQF 13 
A1AQF H4 H5 H 0 1 N N N N N N 7.242 5.887 16.639 -1.172 -0.068 -1.554 H4 A1AQF 14 
A1AQF H6 H6 H 0 1 N N N N N N 5.968 6.679 18.540 -0.308 1.916  -0.468 H6 A1AQF 15 
A1AQF H5 H7 H 0 1 N N N N N N 7.381 7.785 18.459 -0.559 1.222  1.166  H5 A1AQF 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 
A1AQF O  S  DOUB N N 1  
A1AQF O1 S  DOUB N N 2  
A1AQF S  C  SING N N 3  
A1AQF C  C1 SING N N 4  
A1AQF C1 C2 SING N N 5  
A1AQF C3 C2 SING N N 6  
A1AQF S  C3 SING N N 7  
A1AQF C2 C4 SING N N 8  
A1AQF C4 N  TRIP N N 9  
A1AQF C  H  SING N N 10 
A1AQF C  H1 SING N N 11 
A1AQF C1 H2 SING N N 12 
A1AQF C1 H3 SING N N 13 
A1AQF C2 H4 SING N N 14 
A1AQF C3 H6 SING N N 15 
A1AQF C3 H5 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 
A1AQF SMILES           ACDLabs              12.01 "N#CC1CCS(=O)(=O)C1"                                           
A1AQF InChI            InChI                1.06  "InChI=1S/C5H7NO2S/c6-3-5-1-2-9(7,8)4-5/h5H,1-2,4H2/t5-/m0/s1" 
A1AQF InChIKey         InChI                1.06  CHNZCZASRHSRAC-YFKPBYRVSA-N                                    
A1AQF SMILES_CANONICAL CACTVS               3.385 "O=[S]1(=O)CC[C@H](C1)C#N"                                     
A1AQF SMILES           CACTVS               3.385 "O=[S]1(=O)CC[CH](C1)C#N"                                      
A1AQF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1CS(=O)(=O)C[C@@H]1C#N"                                      
A1AQF SMILES           "OpenEye OEToolkits" 2.0.7 "C1CS(=O)(=O)CC1C#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 
A1AQF "SYSTEMATIC NAME" ACDLabs              12.01 "(3S)-1,1-dioxo-1lambda~6~-thiolane-3-carbonitrile"     
A1AQF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{S})-1,1-bis(oxidanylidene)thiolane-3-carbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AQF "Create component" 2024-04-29 RCSB 
A1AQF "Initial release"  2024-05-29 RCSB 
# 
